Structure of PDB 8s0o Chain B Binding Site BS01

Receptor Information
>8s0o Chain B (length=499) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAV
THIKIQNTGDYYDLYGGEKFATLAELVQYYMEHQLKGDVIELKYPLNCAD
PTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDD
SNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTV
LQLKQPLNTTRINAAEIESRVRELSKQGFWEEFETLQQQECKLLYSRKEG
QRQENKNKNRYKNILPFDHTRVVLHDGDPNVSDYINANIIMPEFKKSYIA
TQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKE
YGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVP
SDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDII
REKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETLQRR
Ligand information
Ligand IDA1H4G
InChIInChI=1S/C24H25ClN8/c1-15-17(13-32-6-4-26-5-7-32)8-22-24(30-15)19(11-27-22)18-2-3-21-20(23(18)25)14-33(31-21)12-16-9-28-29-10-16/h2-3,8-11,14,26-27H,4-7,12-13H2,1H3,(H,28,29)
InChIKeyBQVYWLIGMKFZMH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cc2c(n1)c(c[nH]2)c3ccc4c(c3Cl)cn(n4)Cc5c[nH]nc5)CN6CCNCC6
CACTVS 3.385Cc1nc2c([nH]cc2c3ccc4nn(Cc5c[nH]nc5)cc4c3Cl)cc1CN6CCNCC6
FormulaC24 H25 Cl N8
Name3-[4-chloranyl-2-(1H-pyrazol-4-ylmethyl)indazol-5-yl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
ChEMBL
DrugBank
ZINC
PDB chain8s0o Chain B Residue 602 [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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PDB8s0o Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
Resolution1.834 Å
Binding residue
(original residue number in PDB)		T108 E110 R111 F113 T218 T219 E250 T253 L254 P491 K492 Q495
Binding residue
(residue number reindexed from 1)		T102 E104 R105 F107 T209 T210 E232 T235 L236 P462 K463 Q466
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:8s0o, PDBe:8s0o, PDBj:8s0o
PDBsum8s0o
PubMed38462716
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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