Structure of PDB 5qg2 Chain A Binding Site BS01

Receptor Information
>5qg2 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 IDH5A
InChIInChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
InChIKeySJSOFNCYXJUNBT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1OC)C(O)=O
OpenEye OEToolkits 2.0.6COc1cc(cc(c1OC)OC)C(=O)O
ACDLabs 12.01c1(C(=O)O)cc(c(c(OC)c1)OC)OC
FormulaC10 H12 O5
Name3,4,5-trimethoxybenzoic acid
ChEMBLCHEMBL377172
DrugBank
ZINCZINC000000347833
PDB chain5qg2 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

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PDB5qg2 An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution2.122 Å
Binding residue
(original residue number in PDB)		E76 R238
Binding residue
(residue number reindexed from 1)		E76 R238
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5qg2, PDBe:5qg2, PDBj:5qg2
PDBsum5qg2
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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