Atomistry » Chlorine » PDB 5qca-5qhu » 5qf7
Atomistry »
  Chlorine »
    PDB 5qca-5qhu »
      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: Fri Jul 26 15:33:19 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy