Atomistry » Chlorine » PDB 5qcd-5qhw » 5qf7
Atomistry »
  Chlorine »
    PDB 5qcd-5qhw »
      5qf7 »

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: Sat Jul 12 07:33:21 2025

Last articles

Mg in 4Y2Q
Mg in 4Y1O
Mg in 4Y2N
Mg in 4Y2P
Mg in 4Y2J
Mg in 4Y1J
Mg in 4Y2B
Mg in 4Y1I
Mg in 4Y1P
Mg in 4Y1N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy