Structure of PDB 8s0j Chain A Binding Site BS01

Receptor Information
>8s0j Chain A (length=503) 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
EGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEFKK
SYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEY
ALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPD
HGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDIL
IDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL
QRR
Ligand information
Ligand IDA1H4R
InChIInChI=1S/C16H15Cl2N3/c17-13-5-1-4-11(15(13)18)12-9-20-14-7-10(3-2-6-19)8-21-16(12)14/h1,4-5,7-9,20H,2-3,6,19H2
InChIKeyKUEONYYDILYQIB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCCCc1cnc2c([nH]cc2c3cccc(Cl)c3Cl)c1
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)Cl)c2c[nH]c3c2ncc(c3)CCCN
FormulaC16 H15 Cl2 N3
Name3-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine
ChEMBL
DrugBank
ZINC
PDB chain8s0j 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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PDB8s0j Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
Resolution1.89 Å
Binding residue
(original residue number in PDB)		R111 F113 H114 T219 E250 T253 P491 Q495
Binding residue
(residue number reindexed from 1)		R109 F111 H112 T213 E234 T237 P466 Q470
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:8s0j, PDBe:8s0j, PDBj:8s0j
PDBsum8s0j
PubMed38462716
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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