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Chlorine in PDB 5qed: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A:
3.1.3.48;

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A, PDB code: 5qed was solved by D.A.Keedy, Z.B.Hill, J.T.Biel, E.Kang, T.J.Rettenmaier, J.Brandao-Neto, F.Von Delft, J.A.Wells, J.S.Fraser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.89 / 1.76
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 89.783, 89.783, 106.494, 90.00, 90.00, 120.00
R / Rfree (%) 18.3 / 20.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A (pdb code 5qed). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A, PDB code: 5qed:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 5qed

Go back to Chlorine Binding Sites List in 5qed
Chlorine binding site 1 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:48.6
occ:0.12
 CL A:7MU401 0.0 48.6 0.1
CL A:7MU401 0.0 48.6 0.1
HZ A:PHE196 1.3 46.7 0.4
C09 A:7MU401 1.5 42.5 0.1
C09 A:7MU401 1.5 42.5 0.1
HE2 A:PHE196 1.8 51.9 0.4
CZ A:PHE196 1.8 38.9 0.4
HE2 A:PHE196 2.0 37.8 0.4
CE2 A:PHE196 2.1 43.2 0.4
C10 A:7MU401 2.5 45.7 0.1
C10 A:7MU401 2.5 45.7 0.1
C08 A:7MU401 2.5 39.3 0.1
C08 A:7MU401 2.5 39.3 0.1
CE2 A:PHE196 2.6 31.5 0.4
H7 A:7MU401 2.7 54.9 0.1
H7 A:7MU401 2.7 54.9 0.1
H6 A:7MU401 2.7 47.1 0.1
H6 A:7MU401 2.7 47.1 0.1
HA2 A:GLY277 2.8 39.0 0.4
HA2 A:GLY277 2.8 39.0 0.4
HA2 A:GLY277 2.9 43.4 0.1
HA2 A:GLY277 2.9 43.4 0.1
HB3 A:PHE280 2.9 76.5 0.4
HB3 A:PHE280 2.9 76.5 0.4
HB3 A:LEU192 3.2 29.1 1.0
CE1 A:PHE196 3.2 26.6 0.4
HD21 A:LEU192 3.2 39.2 1.0
HD2 A:PHE280 3.4 84.0 0.4
HD2 A:PHE280 3.4 84.0 0.4
HD13 A:LEU192 3.4 40.5 1.0
CD2 A:PHE196 3.4 29.9 0.4
HD2 A:PHE196 3.4 35.9 0.4
CD2 A:PHE196 3.5 37.6 0.4
CZ A:PHE196 3.5 24.1 0.4
HE2 A:PHE196 3.5 36.0 0.1
HE2 A:PHE196 3.5 36.0 0.1
HZ A:PHE196 3.5 29.0 0.4
HB3 A:PHE280 3.5 71.2 0.1
HB3 A:PHE280 3.5 71.2 0.1
CA A:GLY277 3.6 32.5 0.4
CA A:GLY277 3.6 32.5 0.4
HA3 A:GLY277 3.6 39.0 0.4
HA3 A:GLY277 3.6 39.0 0.4
HE1 A:PHE196 3.6 31.9 0.4
C05 A:7MU401 3.7 44.5 0.1
C05 A:7MU401 3.7 44.5 0.1
CB A:PHE280 3.7 63.8 0.4
CB A:PHE280 3.7 63.8 0.4
C07 A:7MU401 3.8 37.4 0.1
C07 A:7MU401 3.8 37.4 0.1
CE2 A:PHE196 3.8 30.0 0.1
CE2 A:PHE196 3.8 30.0 0.1
O A:GLY277 3.8 39.6 0.4
O A:GLY277 3.8 39.6 0.4
HB2 A:PHE280 3.8 76.5 0.4
HB2 A:PHE280 3.8 76.5 0.4
CA A:GLY277 3.8 36.2 0.1
CA A:GLY277 3.8 36.2 0.1
HD2 A:PHE280 3.9 75.9 0.1
HD2 A:PHE280 3.9 75.9 0.1
CD2 A:PHE280 3.9 70.0 0.4
CD2 A:PHE280 3.9 70.0 0.4
HA3 A:GLY277 4.0 43.4 0.1
HA3 A:GLY277 4.0 43.4 0.1
CD2 A:PHE280 4.0 63.3 0.1
CD2 A:PHE280 4.0 63.3 0.1
HD2 A:PHE196 4.0 45.2 0.4
HG21 A:ILE281 4.0 64.3 0.1
HG21 A:ILE281 4.0 64.3 0.1
HD2 A:PHE196 4.1 37.5 0.1
HD2 A:PHE196 4.1 37.5 0.1
CD2 A:PHE196 4.1 31.3 0.1
CD2 A:PHE196 4.1 31.3 0.1
CB A:LEU192 4.1 24.3 1.0
CD2 A:LEU192 4.1 32.7 1.0
O A:GLY277 4.2 41.7 0.1
O A:GLY277 4.2 41.7 0.1
CG A:PHE280 4.2 62.3 0.1
CG A:PHE280 4.2 62.3 0.1
C A:GLY277 4.2 35.6 0.4
C A:GLY277 4.2 35.6 0.4
CG A:PHE280 4.2 64.5 0.4
CG A:PHE280 4.2 64.5 0.4
CD1 A:PHE196 4.2 29.6 0.4
CB A:PHE280 4.2 59.3 0.1
CB A:PHE280 4.2 59.3 0.1
N06 A:7MU401 4.2 42.9 0.1
N06 A:7MU401 4.2 42.9 0.1
CD1 A:LEU192 4.2 33.7 1.0
HG23 A:ILE281 4.3 64.3 0.1
HG23 A:ILE281 4.3 64.3 0.1
CG A:PHE196 4.3 28.1 0.4
CG A:LEU192 4.4 31.6 1.0
CZ A:PHE196 4.4 29.1 0.1
CZ A:PHE196 4.4 29.1 0.1
HB2 A:LEU192 4.5 29.1 1.0
C A:GLY277 4.5 36.9 0.1
C A:GLY277 4.5 36.9 0.1
HB2 A:PHE280 4.5 71.2 0.1
HB2 A:PHE280 4.5 71.2 0.1
CG2 A:ILE281 4.5 53.6 0.1
CG2 A:ILE281 4.5 53.6 0.1
HD23 A:LEU192 4.6 39.2 1.0
HD13 A:LEU232 4.6 34.9 0.4
HD13 A:LEU232 4.6 34.9 0.4
CE2 A:PHE280 4.6 61.5 0.1
CE2 A:PHE280 4.6 61.5 0.1
H5 A:7MU401 4.6 44.9 0.1
H5 A:7MU401 4.6 44.9 0.1
HD13 A:LEU232 4.6 37.0 0.1
HD13 A:LEU232 4.6 37.0 0.1
HZ A:PHE196 4.6 35.0 0.1
HZ A:PHE196 4.6 35.0 0.1
CG A:PHE196 4.6 33.4 0.4
HD22 A:LEU192 4.7 39.2 1.0
CE1 A:PHE196 4.7 35.4 0.4
HG22 A:ILE281 4.7 64.3 0.1
HG22 A:ILE281 4.7 64.3 0.1
N A:GLY277 4.7 32.7 0.4
N A:GLY277 4.7 32.7 0.4
HD12 A:LEU192 4.8 40.5 1.0
H A:PHE280 4.8 73.6 0.4
H A:PHE280 4.8 73.6 0.4
HD11 A:LEU192 4.8 40.5 1.0
N A:GLY277 4.8 35.1 0.1
N A:GLY277 4.8 35.1 0.1
O A:GLU276 4.9 39.1 0.1
O A:GLU276 4.9 39.1 0.1
H A:ILE281 4.9 72.4 0.4
H A:ILE281 4.9 72.4 0.4
HE2 A:PHE280 4.9 73.8 0.1
HE2 A:PHE280 4.9 73.8 0.1
CD1 A:PHE280 4.9 61.0 0.1
CD1 A:PHE280 4.9 61.0 0.1
CG A:PHE196 4.9 32.2 0.1
CG A:PHE196 4.9 32.2 0.1
O A:GLU276 4.9 39.1 0.4
CA A:PHE280 5.0 65.0 0.4
CA A:PHE280 5.0 65.0 0.4
CE2 A:PHE280 5.0 71.6 0.4
CE2 A:PHE280 5.0 71.6 0.4
HD12 A:LEU232 5.0 34.9 0.4
HD12 A:LEU232 5.0 34.9 0.4
O A:GLU276 5.0 39.3 0.4

Chlorine binding site 2 out of 6 in 5qed

Go back to Chlorine Binding Sites List in 5qed
Chlorine binding site 2 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:48.6
occ:0.12
 CL A:7MU401 0.0 48.6 0.1
CL A:7MU401 0.0 48.6 0.1
HZ A:PHE196 1.3 46.7 0.4
C09 A:7MU401 1.5 42.5 0.1
C09 A:7MU401 1.5 42.5 0.1
HE2 A:PHE196 1.8 51.9 0.4
CZ A:PHE196 1.8 38.9 0.4
HE2 A:PHE196 2.0 37.8 0.4
CE2 A:PHE196 2.1 43.2 0.4
C10 A:7MU401 2.5 45.7 0.1
C10 A:7MU401 2.5 45.7 0.1
C08 A:7MU401 2.5 39.3 0.1
C08 A:7MU401 2.5 39.3 0.1
CE2 A:PHE196 2.6 31.5 0.4
H7 A:7MU401 2.7 54.9 0.1
H7 A:7MU401 2.7 54.9 0.1
H6 A:7MU401 2.7 47.1 0.1
H6 A:7MU401 2.7 47.1 0.1
HA2 A:GLY277 2.8 39.0 0.4
HA2 A:GLY277 2.8 39.0 0.4
HA2 A:GLY277 2.9 43.4 0.1
HA2 A:GLY277 2.9 43.4 0.1
HB3 A:PHE280 2.9 76.5 0.4
HB3 A:PHE280 2.9 76.5 0.4
HB3 A:LEU192 3.2 29.1 1.0
CE1 A:PHE196 3.2 26.6 0.4
HD21 A:LEU192 3.2 39.2 1.0
HD2 A:PHE280 3.4 84.0 0.4
HD2 A:PHE280 3.4 84.0 0.4
HD13 A:LEU192 3.4 40.5 1.0
CD2 A:PHE196 3.4 29.9 0.4
HD2 A:PHE196 3.4 35.9 0.4
CD2 A:PHE196 3.5 37.6 0.4
CZ A:PHE196 3.5 24.1 0.4
HE2 A:PHE196 3.5 36.0 0.1
HE2 A:PHE196 3.5 36.0 0.1
HZ A:PHE196 3.5 29.0 0.4
HB3 A:PHE280 3.5 71.2 0.1
HB3 A:PHE280 3.5 71.2 0.1
CA A:GLY277 3.6 32.5 0.4
CA A:GLY277 3.6 32.5 0.4
HA3 A:GLY277 3.6 39.0 0.4
HA3 A:GLY277 3.6 39.0 0.4
HE1 A:PHE196 3.6 31.9 0.4
C05 A:7MU401 3.7 44.5 0.1
C05 A:7MU401 3.7 44.5 0.1
CB A:PHE280 3.7 63.8 0.4
CB A:PHE280 3.7 63.8 0.4
C07 A:7MU401 3.8 37.4 0.1
C07 A:7MU401 3.8 37.4 0.1
CE2 A:PHE196 3.8 30.0 0.1
CE2 A:PHE196 3.8 30.0 0.1
O A:GLY277 3.8 39.6 0.4
O A:GLY277 3.8 39.6 0.4
HB2 A:PHE280 3.8 76.5 0.4
HB2 A:PHE280 3.8 76.5 0.4
CA A:GLY277 3.8 36.2 0.1
CA A:GLY277 3.8 36.2 0.1
HD2 A:PHE280 3.9 75.9 0.1
HD2 A:PHE280 3.9 75.9 0.1
CD2 A:PHE280 3.9 70.0 0.4
CD2 A:PHE280 3.9 70.0 0.4
HA3 A:GLY277 4.0 43.4 0.1
HA3 A:GLY277 4.0 43.4 0.1
CD2 A:PHE280 4.0 63.3 0.1
CD2 A:PHE280 4.0 63.3 0.1
HD2 A:PHE196 4.0 45.2 0.4
HG21 A:ILE281 4.0 64.3 0.1
HG21 A:ILE281 4.0 64.3 0.1
HD2 A:PHE196 4.1 37.5 0.1
HD2 A:PHE196 4.1 37.5 0.1
CD2 A:PHE196 4.1 31.3 0.1
CD2 A:PHE196 4.1 31.3 0.1
CB A:LEU192 4.1 24.3 1.0
CD2 A:LEU192 4.1 32.7 1.0
O A:GLY277 4.2 41.7 0.1
O A:GLY277 4.2 41.7 0.1
CG A:PHE280 4.2 62.3 0.1
CG A:PHE280 4.2 62.3 0.1
C A:GLY277 4.2 35.6 0.4
C A:GLY277 4.2 35.6 0.4
CG A:PHE280 4.2 64.5 0.4
CG A:PHE280 4.2 64.5 0.4
CD1 A:PHE196 4.2 29.6 0.4
CB A:PHE280 4.2 59.3 0.1
CB A:PHE280 4.2 59.3 0.1
N06 A:7MU401 4.2 42.9 0.1
N06 A:7MU401 4.2 42.9 0.1
CD1 A:LEU192 4.2 33.7 1.0
HG23 A:ILE281 4.3 64.3 0.1
HG23 A:ILE281 4.3 64.3 0.1
CG A:PHE196 4.3 28.1 0.4
CG A:LEU192 4.4 31.6 1.0
CZ A:PHE196 4.4 29.1 0.1
CZ A:PHE196 4.4 29.1 0.1
HB2 A:LEU192 4.5 29.1 1.0
C A:GLY277 4.5 36.9 0.1
C A:GLY277 4.5 36.9 0.1
HB2 A:PHE280 4.5 71.2 0.1
HB2 A:PHE280 4.5 71.2 0.1
CG2 A:ILE281 4.5 53.6 0.1
CG2 A:ILE281 4.5 53.6 0.1
HD23 A:LEU192 4.6 39.2 1.0
HD13 A:LEU232 4.6 34.9 0.4
HD13 A:LEU232 4.6 34.9 0.4
CE2 A:PHE280 4.6 61.5 0.1
CE2 A:PHE280 4.6 61.5 0.1
H5 A:7MU401 4.6 44.9 0.1
H5 A:7MU401 4.6 44.9 0.1
HD13 A:LEU232 4.6 37.0 0.1
HD13 A:LEU232 4.6 37.0 0.1
HZ A:PHE196 4.6 35.0 0.1
HZ A:PHE196 4.6 35.0 0.1
CG A:PHE196 4.6 33.4 0.4
HD22 A:LEU192 4.7 39.2 1.0
CE1 A:PHE196 4.7 35.4 0.4
HG22 A:ILE281 4.7 64.3 0.1
HG22 A:ILE281 4.7 64.3 0.1
N A:GLY277 4.7 32.7 0.4
N A:GLY277 4.7 32.7 0.4
HD12 A:LEU192 4.8 40.5 1.0
H A:PHE280 4.8 73.6 0.4
H A:PHE280 4.8 73.6 0.4
HD11 A:LEU192 4.8 40.5 1.0
N A:GLY277 4.8 35.1 0.1
N A:GLY277 4.8 35.1 0.1
O A:GLU276 4.9 39.1 0.1
O A:GLU276 4.9 39.1 0.1
H A:ILE281 4.9 72.4 0.4
H A:ILE281 4.9 72.4 0.4
HE2 A:PHE280 4.9 73.8 0.1
HE2 A:PHE280 4.9 73.8 0.1
CD1 A:PHE280 4.9 61.0 0.1
CD1 A:PHE280 4.9 61.0 0.1
CG A:PHE196 4.9 32.2 0.1
CG A:PHE196 4.9 32.2 0.1
O A:GLU276 4.9 39.1 0.4
CA A:PHE280 5.0 65.0 0.4
CA A:PHE280 5.0 65.0 0.4
CE2 A:PHE280 5.0 71.6 0.4
CE2 A:PHE280 5.0 71.6 0.4
HD12 A:LEU232 5.0 34.9 0.4
HD12 A:LEU232 5.0 34.9 0.4
O A:GLU276 5.0 39.3 0.4

Chlorine binding site 3 out of 6 in 5qed

Go back to Chlorine Binding Sites List in 5qed
Chlorine binding site 3 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:37.0
occ:0.12
 CL A:7MU402 0.0 37.0 0.1
CL A:7MU402 0.0 37.0 0.1
C09 A:7MU402 1.6 30.8 0.1
C09 A:7MU402 1.6 30.8 0.1
HG22 A:ILE281 2.2 89.5 0.4
HG22 A:ILE281 2.2 89.5 0.4
C08 A:7MU402 2.6 32.5 0.1
C08 A:7MU402 2.6 32.5 0.1
C10 A:7MU402 2.6 29.9 0.1
C10 A:7MU402 2.6 29.9 0.1
HG12 A:ILE281 2.7 80.7 0.1
HG12 A:ILE281 2.7 80.7 0.1
H6 A:7MU402 2.8 39.0 0.1
H6 A:7MU402 2.8 39.0 0.1
H7 A:7MU402 2.8 35.8 0.1
H7 A:7MU402 2.8 35.8 0.1
HB2 A:MET235 3.0 33.4 0.4
HB2 A:MET235 3.0 33.4 0.4
HB3 A:MET235 3.0 33.4 0.4
HB3 A:MET235 3.0 33.4 0.4
HA A:ALA278 3.1 55.1 0.1
HA A:ALA278 3.1 55.1 0.1
CG2 A:ILE281 3.2 74.5 0.4
CG2 A:ILE281 3.2 74.5 0.4
HG13 A:ILE281 3.2 80.7 0.1
HG13 A:ILE281 3.2 80.7 0.1
HB2 A:MET235 3.2 36.9 0.1
HB2 A:MET235 3.2 36.9 0.1
HA A:ALA278 3.3 54.3 0.4
HA A:ALA278 3.3 54.3 0.4
HB2 A:ASP236 3.3 45.6 0.1
HB2 A:ASP236 3.3 45.6 0.1
CG1 A:ILE281 3.3 67.2 0.1
CG1 A:ILE281 3.3 67.2 0.1
HD12 A:ILE281 3.4 74.0 0.1
HD12 A:ILE281 3.4 74.0 0.1
HG21 A:ILE281 3.4 89.5 0.4
HG21 A:ILE281 3.4 89.5 0.4
H A:ASP236 3.5 34.8 0.1
H A:ASP236 3.5 34.8 0.1
HE3 A:MET282 3.5 88.1 0.4
HE3 A:MET282 3.5 88.1 0.4
CB A:MET235 3.5 27.8 0.4
CB A:MET235 3.5 27.8 0.4
HB3 A:MET235 3.5 36.9 0.1
HB3 A:MET235 3.5 36.9 0.1
OD1 A:ASP236 3.6 55.9 0.4
OD1 A:ASP236 3.6 55.9 0.4
HG23 A:ILE281 3.7 89.5 0.4
HG23 A:ILE281 3.7 89.5 0.4
HD13 A:ILE281 3.7 84.1 0.4
HD13 A:ILE281 3.7 84.1 0.4
HB2 A:ALA278 3.7 47.2 0.4
HB2 A:ALA278 3.7 47.2 0.4
N A:ASP236 3.8 29.0 0.1
N A:ASP236 3.8 29.0 0.1
HB1 A:ALA278 3.8 48.5 0.1
HB1 A:ALA278 3.8 48.5 0.1
CB A:MET235 3.8 30.7 0.1
CB A:MET235 3.8 30.7 0.1
HA A:ASP236 3.9 38.1 0.1
HA A:ASP236 3.9 38.1 0.1
HG12 A:ILE281 3.9 98.0 0.4
HG12 A:ILE281 3.9 98.0 0.4
C07 A:7MU402 3.9 37.2 0.1
C07 A:7MU402 3.9 37.2 0.1
HE1 A:MET235 3.9 61.5 0.4
HE1 A:MET235 3.9 61.5 0.4
CD1 A:ILE281 3.9 61.7 0.1
CD1 A:ILE281 3.9 61.7 0.1
HB2 A:ALA278 3.9 48.5 0.1
HB2 A:ALA278 3.9 48.5 0.1
C05 A:7MU402 3.9 35.8 0.1
C05 A:7MU402 3.9 35.8 0.1
O A:LEU232 4.0 27.4 0.4
O A:LEU232 4.0 27.4 0.4
HB A:ILE281 4.0 77.7 0.4
HB A:ILE281 4.0 77.7 0.4
HD21 A:LEU232 4.0 34.9 0.1
HD21 A:LEU232 4.0 34.9 0.1
CB A:ASP236 4.0 38.0 0.1
CB A:ASP236 4.0 38.0 0.1
CA A:ALA278 4.0 46.0 0.1
CA A:ALA278 4.0 46.0 0.1
CB A:ILE281 4.0 64.8 0.4
CB A:ILE281 4.0 64.8 0.4
HB1 A:ALA278 4.1 47.2 0.4
HB1 A:ALA278 4.1 47.2 0.4
O A:LEU232 4.1 28.1 0.1
O A:LEU232 4.1 28.1 0.1
C A:MET235 4.1 31.7 0.4
C A:MET235 4.1 31.7 0.4
CA A:ALA278 4.1 45.2 0.4
CA A:ALA278 4.1 45.2 0.4
CB A:ALA278 4.1 40.4 0.1
CB A:ALA278 4.1 40.4 0.1
CA A:ASP236 4.1 31.8 0.1
CA A:ASP236 4.1 31.8 0.1
N A:ASP236 4.1 27.9 0.4
N A:ASP236 4.1 27.9 0.4
HD21 A:LEU232 4.1 34.5 0.4
HD21 A:LEU232 4.1 34.5 0.4
CB A:ALA278 4.2 39.3 0.4
CB A:ALA278 4.2 39.3 0.4
H A:ASP236 4.2 33.5 0.4
H A:ASP236 4.2 33.5 0.4
HA A:LEU232 4.2 31.0 0.1
HA A:LEU232 4.2 31.0 0.1
HD23 A:LEU232 4.2 34.5 0.4
HD23 A:LEU232 4.2 34.5 0.4
CG A:ASP236 4.3 50.5 0.4
CG A:ASP236 4.3 50.5 0.4
HA A:LEU232 4.3 29.5 0.4
HA A:LEU232 4.3 29.5 0.4
CG1 A:ILE281 4.3 81.7 0.4
CG1 A:ILE281 4.3 81.7 0.4
HD13 A:ILE281 4.3 74.0 0.1
HD13 A:ILE281 4.3 74.0 0.1
CE A:MET282 4.3 73.4 0.4
CE A:MET282 4.3 73.4 0.4
HE1 A:MET282 4.3 88.1 0.4
HE1 A:MET282 4.3 88.1 0.4
HA A:ASP236 4.3 34.5 0.4
HA A:ASP236 4.3 34.5 0.4
O A:ALA278 4.3 52.7 0.4
O A:ALA278 4.3 52.7 0.4
N06 A:7MU402 4.4 36.7 0.1
N06 A:7MU402 4.4 36.7 0.1
OD1 A:ASP236 4.4 39.8 0.1
OD1 A:ASP236 4.4 39.8 0.1
C A:MET235 4.4 32.9 0.1
C A:MET235 4.4 32.9 0.1
CA A:MET235 4.4 29.0 0.4
CA A:MET235 4.4 29.0 0.4
O A:MET235 4.4 33.2 0.4
O A:MET235 4.4 33.2 0.4
CD1 A:ILE281 4.4 70.1 0.4
CD1 A:ILE281 4.4 70.1 0.4
CG A:ASP236 4.5 45.5 0.1
CG A:ASP236 4.5 45.5 0.1
HD23 A:LEU232 4.5 34.9 0.1
HD23 A:LEU232 4.5 34.9 0.1
HG22 A:ILE281 4.6 64.3 0.1
HG22 A:ILE281 4.6 64.3 0.1
CG A:MET235 4.6 28.1 0.4
CG A:MET235 4.6 28.1 0.4
CB A:ILE281 4.6 64.4 0.1
CB A:ILE281 4.6 64.4 0.1
HG3 A:MET282 4.6 94.9 0.4
HG3 A:MET282 4.6 94.9 0.4
CE A:MET235 4.7 51.2 0.4
CE A:MET235 4.7 51.2 0.4
HD11 A:ILE281 4.7 74.0 0.1
HD11 A:ILE281 4.7 74.0 0.1
CA A:ASP236 4.7 28.7 0.4
CA A:ASP236 4.7 28.7 0.4
HB3 A:LEU232 4.7 29.8 0.1
HB3 A:LEU232 4.7 29.8 0.1
CD2 A:LEU232 4.7 28.7 0.4
CD2 A:LEU232 4.7 28.7 0.4
SD A:MET235 4.7 35.4 0.4
SD A:MET235 4.7 35.4 0.4
HG23 A:ILE281 4.7 64.3 0.1
HG23 A:ILE281 4.7 64.3 0.1
O A:ALA278 4.7 54.6 0.1
O A:ALA278 4.7 54.6 0.1
CD2 A:LEU232 4.7 29.1 0.1
CD2 A:LEU232 4.7 29.1 0.1
CA A:MET235 4.7 30.1 0.1
CA A:MET235 4.7 30.1 0.1
H5 A:7MU402 4.7 44.7 0.1
H5 A:7MU402 4.7 44.7 0.1
C A:ALA278 4.7 54.4 0.4
C A:ALA278 4.7 54.4 0.4
HB3 A:LEU232 4.7 29.7 0.4
HB3 A:LEU232 4.7 29.7 0.4
HE2 A:MET282 4.8 88.1 0.4
HE2 A:MET282 4.8 88.1 0.4
HB3 A:ASP236 4.8 45.6 0.1
HB3 A:ASP236 4.8 45.6 0.1
OD2 A:ASP236 4.8 57.8 0.4
OD2 A:ASP236 4.8 57.8 0.4
O A:MET235 4.8 31.9 0.1
O A:MET235 4.8 31.9 0.1
SD A:MET235 4.9 38.9 0.1
SD A:MET235 4.9 38.9 0.1
CG2 A:ILE281 4.9 53.6 0.1
CG2 A:ILE281 4.9 53.6 0.1
C A:LEU232 4.9 23.4 0.4
C A:LEU232 4.9 23.4 0.4
HE1 A:MET235 4.9 54.3 0.1
HE1 A:MET235 4.9 54.3 0.1
CG A:MET235 4.9 27.6 0.1
CG A:MET235 4.9 27.6 0.1
C A:ALA278 4.9 51.6 0.1
C A:ALA278 4.9 51.6 0.1
N A:ALA278 4.9 37.4 0.1
N A:ALA278 4.9 37.4 0.1
CB A:ASP236 4.9 35.8 0.4
CB A:ASP236 4.9 35.8 0.4
C A:LEU232 4.9 26.0 0.1
C A:LEU232 4.9 26.0 0.1
HD12 A:ILE281 5.0 84.1 0.4
HD12 A:ILE281 5.0 84.1 0.4
CA A:LEU232 5.0 25.8 0.1
CA A:LEU232 5.0 25.8 0.1
CA A:LEU232 5.0 24.6 0.4
CA A:LEU232 5.0 24.6 0.4
HB2 A:ASP236 5.0 43.0 0.4
HB2 A:ASP236 5.0 43.0 0.4

Chlorine binding site 4 out of 6 in 5qed

Go back to Chlorine Binding Sites List in 5qed
Chlorine binding site 4 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:37.0
occ:0.12
 CL A:7MU402 0.0 37.0 0.1
CL A:7MU402 0.0 37.0 0.1
C09 A:7MU402 1.6 30.8 0.1
C09 A:7MU402 1.6 30.8 0.1
HG22 A:ILE281 2.2 89.5 0.4
HG22 A:ILE281 2.2 89.5 0.4
C08 A:7MU402 2.6 32.5 0.1
C08 A:7MU402 2.6 32.5 0.1
C10 A:7MU402 2.6 29.9 0.1
C10 A:7MU402 2.6 29.9 0.1
HG12 A:ILE281 2.7 80.7 0.1
HG12 A:ILE281 2.7 80.7 0.1
H6 A:7MU402 2.8 39.0 0.1
H6 A:7MU402 2.8 39.0 0.1
H7 A:7MU402 2.8 35.8 0.1
H7 A:7MU402 2.8 35.8 0.1
HB2 A:MET235 3.0 33.4 0.4
HB2 A:MET235 3.0 33.4 0.4
HB3 A:MET235 3.0 33.4 0.4
HB3 A:MET235 3.0 33.4 0.4
HA A:ALA278 3.1 55.1 0.1
HA A:ALA278 3.1 55.1 0.1
CG2 A:ILE281 3.2 74.5 0.4
CG2 A:ILE281 3.2 74.5 0.4
HG13 A:ILE281 3.2 80.7 0.1
HG13 A:ILE281 3.2 80.7 0.1
HB2 A:MET235 3.2 36.9 0.1
HB2 A:MET235 3.2 36.9 0.1
HA A:ALA278 3.3 54.3 0.4
HA A:ALA278 3.3 54.3 0.4
HB2 A:ASP236 3.3 45.6 0.1
HB2 A:ASP236 3.3 45.6 0.1
CG1 A:ILE281 3.3 67.2 0.1
CG1 A:ILE281 3.3 67.2 0.1
HD12 A:ILE281 3.4 74.0 0.1
HD12 A:ILE281 3.4 74.0 0.1
HG21 A:ILE281 3.4 89.5 0.4
HG21 A:ILE281 3.4 89.5 0.4
H A:ASP236 3.5 34.8 0.1
H A:ASP236 3.5 34.8 0.1
HE3 A:MET282 3.5 88.1 0.4
HE3 A:MET282 3.5 88.1 0.4
CB A:MET235 3.5 27.8 0.4
CB A:MET235 3.5 27.8 0.4
HB3 A:MET235 3.5 36.9 0.1
HB3 A:MET235 3.5 36.9 0.1
OD1 A:ASP236 3.6 55.9 0.4
OD1 A:ASP236 3.6 55.9 0.4
HG23 A:ILE281 3.7 89.5 0.4
HG23 A:ILE281 3.7 89.5 0.4
HD13 A:ILE281 3.7 84.1 0.4
HD13 A:ILE281 3.7 84.1 0.4
HB2 A:ALA278 3.7 47.2 0.4
HB2 A:ALA278 3.7 47.2 0.4
N A:ASP236 3.8 29.0 0.1
N A:ASP236 3.8 29.0 0.1
HB1 A:ALA278 3.8 48.5 0.1
HB1 A:ALA278 3.8 48.5 0.1
CB A:MET235 3.8 30.7 0.1
CB A:MET235 3.8 30.7 0.1
HA A:ASP236 3.9 38.1 0.1
HA A:ASP236 3.9 38.1 0.1
HG12 A:ILE281 3.9 98.0 0.4
HG12 A:ILE281 3.9 98.0 0.4
C07 A:7MU402 3.9 37.2 0.1
C07 A:7MU402 3.9 37.2 0.1
HE1 A:MET235 3.9 61.5 0.4
HE1 A:MET235 3.9 61.5 0.4
CD1 A:ILE281 3.9 61.7 0.1
CD1 A:ILE281 3.9 61.7 0.1
HB2 A:ALA278 3.9 48.5 0.1
HB2 A:ALA278 3.9 48.5 0.1
C05 A:7MU402 3.9 35.8 0.1
C05 A:7MU402 3.9 35.8 0.1
O A:LEU232 4.0 27.4 0.4
O A:LEU232 4.0 27.4 0.4
HB A:ILE281 4.0 77.7 0.4
HB A:ILE281 4.0 77.7 0.4
HD21 A:LEU232 4.0 34.9 0.1
HD21 A:LEU232 4.0 34.9 0.1
CB A:ASP236 4.0 38.0 0.1
CB A:ASP236 4.0 38.0 0.1
CA A:ALA278 4.0 46.0 0.1
CA A:ALA278 4.0 46.0 0.1
CB A:ILE281 4.0 64.8 0.4
CB A:ILE281 4.0 64.8 0.4
HB1 A:ALA278 4.1 47.2 0.4
HB1 A:ALA278 4.1 47.2 0.4
O A:LEU232 4.1 28.1 0.1
O A:LEU232 4.1 28.1 0.1
C A:MET235 4.1 31.7 0.4
C A:MET235 4.1 31.7 0.4
CA A:ALA278 4.1 45.2 0.4
CA A:ALA278 4.1 45.2 0.4
CB A:ALA278 4.1 40.4 0.1
CB A:ALA278 4.1 40.4 0.1
CA A:ASP236 4.1 31.8 0.1
CA A:ASP236 4.1 31.8 0.1
N A:ASP236 4.1 27.9 0.4
N A:ASP236 4.1 27.9 0.4
HD21 A:LEU232 4.1 34.5 0.4
HD21 A:LEU232 4.1 34.5 0.4
CB A:ALA278 4.2 39.3 0.4
CB A:ALA278 4.2 39.3 0.4
H A:ASP236 4.2 33.5 0.4
H A:ASP236 4.2 33.5 0.4
HA A:LEU232 4.2 31.0 0.1
HA A:LEU232 4.2 31.0 0.1
HD23 A:LEU232 4.2 34.5 0.4
HD23 A:LEU232 4.2 34.5 0.4
CG A:ASP236 4.3 50.5 0.4
CG A:ASP236 4.3 50.5 0.4
HA A:LEU232 4.3 29.5 0.4
HA A:LEU232 4.3 29.5 0.4
CG1 A:ILE281 4.3 81.7 0.4
CG1 A:ILE281 4.3 81.7 0.4
HD13 A:ILE281 4.3 74.0 0.1
HD13 A:ILE281 4.3 74.0 0.1
CE A:MET282 4.3 73.4 0.4
CE A:MET282 4.3 73.4 0.4
HE1 A:MET282 4.3 88.1 0.4
HE1 A:MET282 4.3 88.1 0.4
HA A:ASP236 4.3 34.5 0.4
HA A:ASP236 4.3 34.5 0.4
O A:ALA278 4.3 52.7 0.4
O A:ALA278 4.3 52.7 0.4
N06 A:7MU402 4.4 36.7 0.1
N06 A:7MU402 4.4 36.7 0.1
OD1 A:ASP236 4.4 39.8 0.1
OD1 A:ASP236 4.4 39.8 0.1
C A:MET235 4.4 32.9 0.1
C A:MET235 4.4 32.9 0.1
CA A:MET235 4.4 29.0 0.4
CA A:MET235 4.4 29.0 0.4
O A:MET235 4.4 33.2 0.4
O A:MET235 4.4 33.2 0.4
CD1 A:ILE281 4.4 70.1 0.4
CD1 A:ILE281 4.4 70.1 0.4
CG A:ASP236 4.5 45.5 0.1
CG A:ASP236 4.5 45.5 0.1
HD23 A:LEU232 4.5 34.9 0.1
HD23 A:LEU232 4.5 34.9 0.1
HG22 A:ILE281 4.6 64.3 0.1
HG22 A:ILE281 4.6 64.3 0.1
CG A:MET235 4.6 28.1 0.4
CG A:MET235 4.6 28.1 0.4
CB A:ILE281 4.6 64.4 0.1
CB A:ILE281 4.6 64.4 0.1
HG3 A:MET282 4.6 94.9 0.4
HG3 A:MET282 4.6 94.9 0.4
CE A:MET235 4.7 51.2 0.4
CE A:MET235 4.7 51.2 0.4
HD11 A:ILE281 4.7 74.0 0.1
HD11 A:ILE281 4.7 74.0 0.1
CA A:ASP236 4.7 28.7 0.4
CA A:ASP236 4.7 28.7 0.4
HB3 A:LEU232 4.7 29.8 0.1
HB3 A:LEU232 4.7 29.8 0.1
CD2 A:LEU232 4.7 28.7 0.4
CD2 A:LEU232 4.7 28.7 0.4
SD A:MET235 4.7 35.4 0.4
SD A:MET235 4.7 35.4 0.4
HG23 A:ILE281 4.7 64.3 0.1
HG23 A:ILE281 4.7 64.3 0.1
O A:ALA278 4.7 54.6 0.1
O A:ALA278 4.7 54.6 0.1
CD2 A:LEU232 4.7 29.1 0.1
CD2 A:LEU232 4.7 29.1 0.1
CA A:MET235 4.7 30.1 0.1
CA A:MET235 4.7 30.1 0.1
H5 A:7MU402 4.7 44.7 0.1
H5 A:7MU402 4.7 44.7 0.1
C A:ALA278 4.7 54.4 0.4
C A:ALA278 4.7 54.4 0.4
HB3 A:LEU232 4.7 29.7 0.4
HB3 A:LEU232 4.7 29.7 0.4
HE2 A:MET282 4.8 88.1 0.4
HE2 A:MET282 4.8 88.1 0.4
HB3 A:ASP236 4.8 45.6 0.1
HB3 A:ASP236 4.8 45.6 0.1
OD2 A:ASP236 4.8 57.8 0.4
OD2 A:ASP236 4.8 57.8 0.4
O A:MET235 4.8 31.9 0.1
O A:MET235 4.8 31.9 0.1
SD A:MET235 4.9 38.9 0.1
SD A:MET235 4.9 38.9 0.1
CG2 A:ILE281 4.9 53.6 0.1
CG2 A:ILE281 4.9 53.6 0.1
C A:LEU232 4.9 23.4 0.4
C A:LEU232 4.9 23.4 0.4
HE1 A:MET235 4.9 54.3 0.1
HE1 A:MET235 4.9 54.3 0.1
CG A:MET235 4.9 27.6 0.1
CG A:MET235 4.9 27.6 0.1
C A:ALA278 4.9 51.6 0.1
C A:ALA278 4.9 51.6 0.1
N A:ALA278 4.9 37.4 0.1
N A:ALA278 4.9 37.4 0.1
CB A:ASP236 4.9 35.8 0.4
CB A:ASP236 4.9 35.8 0.4
C A:LEU232 4.9 26.0 0.1
C A:LEU232 4.9 26.0 0.1
HD12 A:ILE281 5.0 84.1 0.4
HD12 A:ILE281 5.0 84.1 0.4
CA A:LEU232 5.0 25.8 0.1
CA A:LEU232 5.0 25.8 0.1
CA A:LEU232 5.0 24.6 0.4
CA A:LEU232 5.0 24.6 0.4
HB2 A:ASP236 5.0 43.0 0.4
HB2 A:ASP236 5.0 43.0 0.4

Chlorine binding site 5 out of 6 in 5qed

Go back to Chlorine Binding Sites List in 5qed
Chlorine binding site 5 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:56.0
occ:0.12
 CL A:7MU403 0.0 56.0 0.1
CL A:7MU403 0.0 56.0 0.1
C09 A:7MU403 1.7 42.0 0.1
C09 A:7MU403 1.7 42.0 0.1
C08 A:7MU403 2.6 36.0 0.1
C08 A:7MU403 2.6 36.0 0.1
H6 A:7MU403 2.7 43.2 0.1
H6 A:7MU403 2.7 43.2 0.1
C10 A:7MU403 2.8 43.9 0.1
C10 A:7MU403 2.8 43.9 0.1
H7 A:7MU403 3.0 52.7 0.1
H7 A:7MU403 3.0 52.7 0.1
O A:HOH705 3.6 86.2 1.0
C07 A:7MU403 3.9 35.6 0.1
C07 A:7MU403 3.9 35.6 0.1
C05 A:7MU403 4.1 36.7 0.1
C05 A:7MU403 4.1 36.7 0.1
N06 A:7MU403 4.5 40.0 0.1
N06 A:7MU403 4.5 40.0 0.1
HG2 A:PRO206 4.6 46.8 0.4
HG2 A:PRO206 4.6 46.8 0.4
HG3 A:PRO206 4.7 43.4 0.1
HG3 A:PRO206 4.7 43.4 0.1
H5 A:7MU403 4.7 42.7 0.1
H5 A:7MU403 4.7 42.7 0.1

Chlorine binding site 6 out of 6 in 5qed

Go back to Chlorine Binding Sites List in 5qed
Chlorine binding site 6 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:56.0
occ:0.12
 CL A:7MU403 0.0 56.0 0.1
CL A:7MU403 0.0 56.0 0.1
C09 A:7MU403 1.7 42.0 0.1
C09 A:7MU403 1.7 42.0 0.1
C08 A:7MU403 2.6 36.0 0.1
C08 A:7MU403 2.6 36.0 0.1
H6 A:7MU403 2.7 43.2 0.1
H6 A:7MU403 2.7 43.2 0.1
C10 A:7MU403 2.8 43.9 0.1
C10 A:7MU403 2.8 43.9 0.1
H7 A:7MU403 3.0 52.7 0.1
H7 A:7MU403 3.0 52.7 0.1
O A:HOH705 3.6 86.2 1.0
C07 A:7MU403 3.9 35.6 0.1
C07 A:7MU403 3.9 35.6 0.1
C05 A:7MU403 4.1 36.7 0.1
C05 A:7MU403 4.1 36.7 0.1
N06 A:7MU403 4.5 40.0 0.1
N06 A:7MU403 4.5 40.0 0.1
HG2 A:PRO206 4.6 46.8 0.4
HG2 A:PRO206 4.6 46.8 0.4
HG3 A:PRO206 4.7 43.4 0.1
HG3 A:PRO206 4.7 43.4 0.1
H5 A:7MU403 4.7 42.7 0.1
H5 A:7MU403 4.7 42.7 0.1

Reference:

D.A.Keedy, Z.B.Hill, J.T.Biel, E.Kang, T.J.Rettenmaier, J.Brandao-Neto, N.M.Pearce, F.Von Delft, J.A.Wells, J.S.Fraser. An Expanded Allosteric Network in PTP1B By Multitemperature Crystallography, Fragment Screening, and Covalent Tethering. Elife V. 7 2018.
ISSN: ESSN 2050-084X
PubMed: 29877794
DOI: 10.7554/ELIFE.36307
Page generated: Sat Jul 12 07:29:30 2025

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