Structure of PDB 5qdf Chain A Binding Site BS01

Receptor Information
>5qdf Chain A (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVS
PFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVW
EQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMG
Ligand information
Ligand IDAWG
InChIInChI=1S/C13H12N4/c14-9-5-1-2-6-10(9)15-13-16-11-7-3-4-8-12(11)17-13/h1-8H,14H2,(H2,15,16,17)
InChIKeyZZDGNBWCSPZNRU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)N)Nc2[nH]c3ccccc3n2
CACTVS 3.385Nc1ccccc1Nc2[nH]c3ccccc3n2
FormulaC13 H12 N4
Name~{N}2-(1~{H}-benzimidazol-2-yl)benzene-1,2-diamine
ChEMBLCHEMBL1409855
DrugBank
ZINCZINC000000033917
PDB chain5qdf Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5qdf An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.712 Å
Binding residue
(original residue number in PDB)		M235 D236 R238 K239 P241 A278 I281 M282
Binding residue
(residue number reindexed from 1)		M235 D236 R238 K239 P241 A278 I281 M282
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.48: protein-tyrosine-phosphatase.
Gene Ontology
Molecular Function
GO:0004725 protein tyrosine phosphatase activity
Biological Process
GO:0006470 protein dephosphorylation
GO:0016311 dephosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5qdf, PDBe:5qdf, PDBj:5qdf
PDBsum5qdf
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

[Back to BioLiP]