Structure of PDB 8s07 Chain A Binding Site BS01

Receptor Information
>8s07 Chain A (length=504) 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
RRLE
Ligand information
Ligand IDA1H4K
InChIInChI=1S/C13H11N5O/c14-9-3-5-16-10-6-11(18-12(9)10)13(19)17-8-2-1-4-15-7-8/h1-5,7H,6H2,(H2,14,16)(H,17,19)
InChIKeyWZTIBBQJLYUYSO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cnc1)NC(=O)C2=Nc3c(ccnc3C2)N
CACTVS 3.385Nc1ccnc2CC(=Nc12)C(=O)Nc3cccnc3
FormulaC13 H11 N5 O
Name7-azanyl-N-pyridin-3-yl-3H-pyrrolo[3,2-b]pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8s07 Chain A Residue 605 [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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PDB8s07 Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
Resolution1.83 Å
Binding residue
(original residue number in PDB)		W6 F7 F41 W248 F251 E252 Q255 Q256 E258
Binding residue
(residue number reindexed from 1)		W4 F5 F39 W232 F235 E236 Q239 Q240 E242
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:8s07, PDBe:8s07, PDBj:8s07
PDBsum8s07
PubMed38462716
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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