Structure of PDB 8rzy Chain A Binding Site BS01

Receptor Information
>8rzy 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
TGDDKNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVET
LGTVLQLKQPLNTTRINAAEIESRVRELSKGFWEEFETLQQQECKLLYSR
KEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEKS
YIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYA
LKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDH
GVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILI
DIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETLQ
RR
Ligand information
Ligand IDA1H4L
InChIInChI=1S/C7H7N3/c8-7-2-1-5-6(10-7)3-4-9-5/h1-4,9H,(H2,8,10)
InChIKeyNOEYQOAKBMZXFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc2[nH]ccc2n1
OpenEye OEToolkits 2.0.7c1cc(nc2c1[nH]cc2)N
FormulaC7 H7 N3
Name1H-pyrrolo[3,2-b]pyridin-5-amine;
HYDROXYETHYLAMINE BACE INHIBITOR
ChEMBL
DrugBank
ZINC
PDB chain8rzy 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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PDB8rzy Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
Resolution1.91 Å
Binding residue
(original residue number in PDB)		F7 F41 L74 E252 Q255 Q256 E258
Binding residue
(residue number reindexed from 1)		F5 F39 L72 E237 Q240 Q241 E243
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:8rzy, PDBe:8rzy, PDBj:8rzy
PDBsum8rzy
PubMed38462716
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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