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Chlorine in PDB 5qfa: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000752B

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000752B

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000752B:
3.1.3.48;

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000752B, PDB code: 5qfa 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) 45.27 / 1.74
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 90.534, 90.534, 106.908, 90.00, 90.00, 120.00
R / Rfree (%) 20.2 / 22.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000752B (pdb code 5qfa). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000752B, PDB code: 5qfa:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5qfa

Go back to Chlorine Binding Sites List in 5qfa
Chlorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000752B


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_XST00000752B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:64.9
occ:0.39
CL10 A:JNG401 0.0 64.9 0.4
CL10 A:JNG401 0.0 64.9 0.4
C09 A:JNG401 1.6 44.0 0.4
C09 A:JNG401 1.6 44.0 0.4
C08 A:JNG401 2.5 41.0 0.4
C08 A:JNG401 2.5 41.0 0.4
C11 A:JNG401 2.5 40.0 0.4
C11 A:JNG401 2.5 40.0 0.4
H081 A:JNG401 2.7 49.2 0.4
H081 A:JNG401 2.7 49.2 0.4
H111 A:JNG401 2.7 48.0 0.4
H111 A:JNG401 2.7 48.0 0.4
HD21 A:ASN42 2.8 62.5 0.4
HD21 A:ASN42 2.8 62.5 0.4
ND2 A:ASN42 3.3 52.1 0.4
ND2 A:ASN42 3.3 52.1 0.4
OD1 A:ASN42 3.6 48.9 0.4
OD1 A:ASN42 3.6 48.9 0.4
C07 A:JNG401 3.7 48.4 0.4
C07 A:JNG401 3.7 48.4 0.4
CG A:ASN42 3.7 57.5 0.4
CG A:ASN42 3.7 57.5 0.4
C12 A:JNG401 3.8 36.2 0.4
C12 A:JNG401 3.8 36.2 0.4
HD22 A:ASN42 3.9 62.5 0.4
HD22 A:ASN42 3.9 62.5 0.4
HB3 A:ASN42 4.2 43.6 0.1
HB3 A:ASN42 4.2 43.6 0.1
C06 A:JNG401 4.3 40.8 0.4
C06 A:JNG401 4.3 40.8 0.4
HD22 A:ASN42 4.5 50.6 0.1
HD22 A:ASN42 4.5 50.6 0.1
HB2 A:ASN42 4.5 43.6 0.1
HB2 A:ASN42 4.5 43.6 0.1
H071 A:JNG401 4.6 58.1 0.4
H071 A:JNG401 4.6 58.1 0.4
H121 A:JNG401 4.7 43.5 0.4
H121 A:JNG401 4.7 43.5 0.4
HB3 A:ASN42 4.8 40.1 0.4
HB3 A:ASN42 4.8 40.1 0.4
CB A:ASN42 4.8 36.3 0.1
CB A:ASN42 4.8 36.3 0.1
CB A:ASN42 4.9 33.4 0.4
CB A:ASN42 4.9 33.4 0.4

Chlorine binding site 2 out of 2 in 5qfa

Go back to Chlorine Binding Sites List in 5qfa
Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000752B


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_XST00000752B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:64.9
occ:0.39
CL10 A:JNG401 0.0 64.9 0.4
CL10 A:JNG401 0.0 64.9 0.4
C09 A:JNG401 1.6 44.0 0.4
C09 A:JNG401 1.6 44.0 0.4
C08 A:JNG401 2.5 41.0 0.4
C08 A:JNG401 2.5 41.0 0.4
C11 A:JNG401 2.5 40.0 0.4
C11 A:JNG401 2.5 40.0 0.4
H081 A:JNG401 2.7 49.2 0.4
H081 A:JNG401 2.7 49.2 0.4
H111 A:JNG401 2.7 48.0 0.4
H111 A:JNG401 2.7 48.0 0.4
HD21 A:ASN42 2.8 62.5 0.4
HD21 A:ASN42 2.8 62.5 0.4
ND2 A:ASN42 3.3 52.1 0.4
ND2 A:ASN42 3.3 52.1 0.4
OD1 A:ASN42 3.6 48.9 0.4
OD1 A:ASN42 3.6 48.9 0.4
C07 A:JNG401 3.7 48.4 0.4
C07 A:JNG401 3.7 48.4 0.4
CG A:ASN42 3.7 57.5 0.4
CG A:ASN42 3.7 57.5 0.4
C12 A:JNG401 3.8 36.2 0.4
C12 A:JNG401 3.8 36.2 0.4
HD22 A:ASN42 3.9 62.5 0.4
HD22 A:ASN42 3.9 62.5 0.4
HB3 A:ASN42 4.2 43.6 0.1
HB3 A:ASN42 4.2 43.6 0.1
C06 A:JNG401 4.3 40.8 0.4
C06 A:JNG401 4.3 40.8 0.4
HD22 A:ASN42 4.5 50.6 0.1
HD22 A:ASN42 4.5 50.6 0.1
HB2 A:ASN42 4.5 43.6 0.1
HB2 A:ASN42 4.5 43.6 0.1
H071 A:JNG401 4.6 58.1 0.4
H071 A:JNG401 4.6 58.1 0.4
H121 A:JNG401 4.7 43.5 0.4
H121 A:JNG401 4.7 43.5 0.4
HB3 A:ASN42 4.8 40.1 0.4
HB3 A:ASN42 4.8 40.1 0.4
CB A:ASN42 4.8 36.3 0.1
CB A:ASN42 4.8 36.3 0.1
CB A:ASN42 4.9 33.4 0.4
CB A:ASN42 4.9 33.4 0.4

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 Dec 12 12:17:13 2020

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