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Chlorine in PDB 5qf7: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000951B

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000951B

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000951B:
3.1.3.48;

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000951B, PDB code: 5qf7 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) 62.75 / 1.75
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 89.691, 89.691, 106.461, 90.00, 90.00, 120.00
R / Rfree (%) 18.2 / 21.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000951B (pdb code 5qf7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000951B, PDB code: 5qf7:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5qf7

Go back to Chlorine Binding Sites List in 5qf7
Chlorine binding site 1 out of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000951B


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_FMSOA000951B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:64.3
occ:0.12
 CL09 A:JNV401 0.0 64.3 0.1
CL09 A:JNV401 0.0 64.3 0.1
C08 A:JNV401 1.7 52.4 0.1
C08 A:JNV401 1.7 52.4 0.1
C07 A:JNV401 2.6 59.2 0.1
C07 A:JNV401 2.6 59.2 0.1
H071 A:JNV401 2.7 71.0 0.1
H071 A:JNV401 2.7 71.0 0.1
C10 A:JNV401 2.8 60.2 0.1
C10 A:JNV401 2.8 60.2 0.1
CL11 A:JNV401 3.3 65.9 0.1
CL11 A:JNV401 3.3 65.9 0.1
HE2 A:MET282 3.6 0.4 0.4
HE2 A:MET282 3.6 0.4 0.4
HG2 A:PRO241 3.9 62.7 0.4
HG2 A:PRO241 3.9 62.7 0.4
C06 A:JNV401 4.0 56.4 0.1
C06 A:JNV401 4.0 56.4 0.1
C12 A:JNV401 4.0 59.9 0.1
C12 A:JNV401 4.0 59.9 0.1
HE1 A:MET282 4.2 66.2 0.1
HE1 A:MET282 4.2 66.2 0.1
CE A:MET282 4.4 89.5 0.4
CE A:MET282 4.4 89.5 0.4
C05 A:JNV401 4.5 42.0 0.1
C05 A:JNV401 4.5 42.0 0.1
HD2 A:PRO241 4.5 46.6 0.4
HD2 A:PRO241 4.5 46.6 0.4
HG2 A:PRO241 4.5 47.8 0.1
HG2 A:PRO241 4.5 47.8 0.1
SD A:MET282 4.6 0.1 0.4
SD A:MET282 4.6 0.1 0.4
HE1 A:MET282 4.7 0.4 0.4
HE1 A:MET282 4.7 0.4 0.4
H061 A:JNV401 4.8 67.7 0.1
H061 A:JNV401 4.8 67.7 0.1
HD2 A:PRO241 4.8 44.2 0.1
HD2 A:PRO241 4.8 44.2 0.1
CG A:PRO241 4.8 52.2 0.4
CG A:PRO241 4.8 52.2 0.4
H121 A:JNV401 4.9 71.8 0.1
H121 A:JNV401 4.9 71.8 0.1

Chlorine binding site 2 out of 4 in 5qf7

Go back to Chlorine Binding Sites List in 5qf7
Chlorine binding site 2 out of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000951B


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_FMSOA000951B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:64.3
occ:0.12
 CL09 A:JNV401 0.0 64.3 0.1
CL09 A:JNV401 0.0 64.3 0.1
C08 A:JNV401 1.7 52.4 0.1
C08 A:JNV401 1.7 52.4 0.1
C07 A:JNV401 2.6 59.2 0.1
C07 A:JNV401 2.6 59.2 0.1
H071 A:JNV401 2.7 71.0 0.1
H071 A:JNV401 2.7 71.0 0.1
C10 A:JNV401 2.8 60.2 0.1
C10 A:JNV401 2.8 60.2 0.1
CL11 A:JNV401 3.3 65.9 0.1
CL11 A:JNV401 3.3 65.9 0.1
HE2 A:MET282 3.6 0.4 0.4
HE2 A:MET282 3.6 0.4 0.4
HG2 A:PRO241 3.9 62.7 0.4
HG2 A:PRO241 3.9 62.7 0.4
C06 A:JNV401 4.0 56.4 0.1
C06 A:JNV401 4.0 56.4 0.1
C12 A:JNV401 4.0 59.9 0.1
C12 A:JNV401 4.0 59.9 0.1
HE1 A:MET282 4.2 66.2 0.1
HE1 A:MET282 4.2 66.2 0.1
CE A:MET282 4.4 89.5 0.4
CE A:MET282 4.4 89.5 0.4
C05 A:JNV401 4.5 42.0 0.1
C05 A:JNV401 4.5 42.0 0.1
HD2 A:PRO241 4.5 46.6 0.4
HD2 A:PRO241 4.5 46.6 0.4
HG2 A:PRO241 4.5 47.8 0.1
HG2 A:PRO241 4.5 47.8 0.1
SD A:MET282 4.6 0.1 0.4
SD A:MET282 4.6 0.1 0.4
HE1 A:MET282 4.7 0.4 0.4
HE1 A:MET282 4.7 0.4 0.4
H061 A:JNV401 4.8 67.7 0.1
H061 A:JNV401 4.8 67.7 0.1
HD2 A:PRO241 4.8 44.2 0.1
HD2 A:PRO241 4.8 44.2 0.1
CG A:PRO241 4.8 52.2 0.4
CG A:PRO241 4.8 52.2 0.4
H121 A:JNV401 4.9 71.8 0.1
H121 A:JNV401 4.9 71.8 0.1

Chlorine binding site 3 out of 4 in 5qf7

Go back to Chlorine Binding Sites List in 5qf7
Chlorine binding site 3 out of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000951B


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_FMSOA000951B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:65.9
occ:0.12
 CL11 A:JNV401 0.0 65.9 0.1
CL11 A:JNV401 0.0 65.9 0.1
C10 A:JNV401 1.8 60.2 0.1
C10 A:JNV401 1.8 60.2 0.1
C12 A:JNV401 2.8 59.9 0.1
C12 A:JNV401 2.8 59.9 0.1
C08 A:JNV401 2.8 52.4 0.1
C08 A:JNV401 2.8 52.4 0.1
H121 A:JNV401 2.9 71.8 0.1
H121 A:JNV401 2.9 71.8 0.1
HD2 A:PRO241 3.2 46.6 0.4
HD2 A:PRO241 3.2 46.6 0.4
CL09 A:JNV401 3.3 64.3 0.1
CL09 A:JNV401 3.3 64.3 0.1
HD2 A:PRO241 3.9 44.2 0.1
HD2 A:PRO241 3.9 44.2 0.1
HG2 A:PRO241 4.0 62.7 0.4
HG2 A:PRO241 4.0 62.7 0.4
C07 A:JNV401 4.1 59.2 0.1
C07 A:JNV401 4.1 59.2 0.1
C05 A:JNV401 4.1 42.0 0.1
C05 A:JNV401 4.1 42.0 0.1
CD A:PRO241 4.1 38.8 0.4
CD A:PRO241 4.1 38.8 0.4
H A:SER242 4.2 48.6 0.4
H A:SER242 4.2 48.6 0.4
HB3 A:SER242 4.2 58.2 0.1
HB3 A:SER242 4.2 58.2 0.1
HB2 A:PRO241 4.2 50.9 0.4
HB2 A:PRO241 4.2 50.9 0.4
HB2 A:PRO241 4.2 53.4 0.1
HB2 A:PRO241 4.2 53.4 0.1
H A:SER242 4.3 48.4 0.1
H A:SER242 4.3 48.4 0.1
HB3 A:SER242 4.3 53.0 0.4
HB3 A:SER242 4.3 53.0 0.4
HE1 A:MET282 4.5 66.2 0.1
HE1 A:MET282 4.5 66.2 0.1
CG A:PRO241 4.5 52.2 0.4
CG A:PRO241 4.5 52.2 0.4
C06 A:JNV401 4.6 56.4 0.1
C06 A:JNV401 4.6 56.4 0.1
HD3 A:PRO241 4.7 46.6 0.4
HD3 A:PRO241 4.7 46.6 0.4
HE2 A:MET282 4.8 66.2 0.1
HE2 A:MET282 4.8 66.2 0.1
O03 A:JNV401 4.8 32.1 0.1
O03 A:JNV401 4.8 32.1 0.1
CD A:PRO241 4.8 36.8 0.1
CD A:PRO241 4.8 36.8 0.1
HG2 A:PRO241 4.8 47.8 0.1
HG2 A:PRO241 4.8 47.8 0.1
OD1 A:ASP240 4.8 39.9 0.4
OD1 A:ASP240 4.8 39.9 0.4
CB A:PRO241 4.8 42.4 0.4
CB A:PRO241 4.8 42.4 0.4
N A:PRO241 4.9 32.9 0.4
N A:PRO241 4.9 32.9 0.4
N A:SER242 4.9 40.5 0.4
N A:SER242 4.9 40.5 0.4
H071 A:JNV401 5.0 71.0 0.1
H071 A:JNV401 5.0 71.0 0.1
N A:SER242 5.0 40.4 0.1
N A:SER242 5.0 40.4 0.1

Chlorine binding site 4 out of 4 in 5qf7

Go back to Chlorine Binding Sites List in 5qf7
Chlorine binding site 4 out of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000951B


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_FMSOA000951B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:65.9
occ:0.12
 CL11 A:JNV401 0.0 65.9 0.1
CL11 A:JNV401 0.0 65.9 0.1
C10 A:JNV401 1.8 60.2 0.1
C10 A:JNV401 1.8 60.2 0.1
C12 A:JNV401 2.8 59.9 0.1
C12 A:JNV401 2.8 59.9 0.1
C08 A:JNV401 2.8 52.4 0.1
C08 A:JNV401 2.8 52.4 0.1
H121 A:JNV401 2.9 71.8 0.1
H121 A:JNV401 2.9 71.8 0.1
HD2 A:PRO241 3.2 46.6 0.4
HD2 A:PRO241 3.2 46.6 0.4
CL09 A:JNV401 3.3 64.3 0.1
CL09 A:JNV401 3.3 64.3 0.1
HD2 A:PRO241 3.9 44.2 0.1
HD2 A:PRO241 3.9 44.2 0.1
HG2 A:PRO241 4.0 62.7 0.4
HG2 A:PRO241 4.0 62.7 0.4
C07 A:JNV401 4.1 59.2 0.1
C07 A:JNV401 4.1 59.2 0.1
C05 A:JNV401 4.1 42.0 0.1
C05 A:JNV401 4.1 42.0 0.1
CD A:PRO241 4.1 38.8 0.4
CD A:PRO241 4.1 38.8 0.4
H A:SER242 4.2 48.6 0.4
H A:SER242 4.2 48.6 0.4
HB3 A:SER242 4.2 58.2 0.1
HB3 A:SER242 4.2 58.2 0.1
HB2 A:PRO241 4.2 50.9 0.4
HB2 A:PRO241 4.2 50.9 0.4
HB2 A:PRO241 4.2 53.4 0.1
HB2 A:PRO241 4.2 53.4 0.1
H A:SER242 4.3 48.4 0.1
H A:SER242 4.3 48.4 0.1
HB3 A:SER242 4.3 53.0 0.4
HB3 A:SER242 4.3 53.0 0.4
HE1 A:MET282 4.5 66.2 0.1
HE1 A:MET282 4.5 66.2 0.1
CG A:PRO241 4.5 52.2 0.4
CG A:PRO241 4.5 52.2 0.4
C06 A:JNV401 4.6 56.4 0.1
C06 A:JNV401 4.6 56.4 0.1
HD3 A:PRO241 4.7 46.6 0.4
HD3 A:PRO241 4.7 46.6 0.4
HE2 A:MET282 4.8 66.2 0.1
HE2 A:MET282 4.8 66.2 0.1
O03 A:JNV401 4.8 32.1 0.1
O03 A:JNV401 4.8 32.1 0.1
CD A:PRO241 4.8 36.8 0.1
CD A:PRO241 4.8 36.8 0.1
HG2 A:PRO241 4.8 47.8 0.1
HG2 A:PRO241 4.8 47.8 0.1
OD1 A:ASP240 4.8 39.9 0.4
OD1 A:ASP240 4.8 39.9 0.4
CB A:PRO241 4.8 42.4 0.4
CB A:PRO241 4.8 42.4 0.4
N A:PRO241 4.9 32.9 0.4
N A:PRO241 4.9 32.9 0.4
N A:SER242 4.9 40.5 0.4
N A:SER242 4.9 40.5 0.4
H071 A:JNV401 5.0 71.0 0.1
H071 A:JNV401 5.0 71.0 0.1
N A:SER242 5.0 40.4 0.1
N A:SER242 5.0 40.4 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: Fri Jul 26 15:33:19 2024

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