Structure of PDB 8s0i Chain A Binding Site BS01

Receptor Information
>8s0i Chain A (length=502) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVT
HIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPL
NCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVR
TGDDNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETL
GTVLQLKQPLNTTRINAAEIESRVRELSKGFWEEFETLQQQECKLLYSRK
EGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEKKS
YIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYA
LKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDH
GVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILI
DIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETLQ
RR
Ligand information
Ligand IDA1H4P
InChIInChI=1S/C13H10N2/c1-2-5-10(6-3-1)11-9-15-12-7-4-8-14-13(11)12/h1-9,15H
InChIKeyDXJFWRGMIGRYFA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c[nH]c3c2nccc3
CACTVS 3.385[nH]1cc(c2ccccc2)c3ncccc13
FormulaC13 H10 N2
Name3-phenyl-1H-pyrrolo[3,2-b]pyridine
ChEMBL
DrugBank
ZINC
PDB chain8s0i Chain A Residue 601 [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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PDB8s0i Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
Resolution1.929 Å
Binding residue
(original residue number in PDB)		R111 T218 T219 E250 T253 L254 P491 K492
Binding residue
(residue number reindexed from 1)		R109 T212 T213 E234 T237 L238 P465 K466
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:8s0i, PDBe:8s0i, PDBj:8s0i
PDBsum8s0i
PubMed38462716
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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