Structure of PDB 7jvn Chain B Binding Site BS01

Receptor Information
>7jvn Chain B (length=470) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTH
IKIQNTGDYYDLYGGEKFATLAELVQYYMEQLKIELKYPLNCADPTSERW
FHGHLSGKEAEKLLTEKGKHGSFLVREPGDFVLSVRTSKVTHVMIRCQEL
KYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIE
SRVRELSKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFD
HTRVVLHVSDYINANIIMPKSYIATQGCLQNTVNDFWRMVFQENSRVIVM
TTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSK
VGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPV
VVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMV
QTEAQYRFIYMAVQHYIETL
Ligand information
Ligand IDVKP
InChIInChI=1S/C16H19Cl2N5S/c1-16(20)5-7-23(8-6-16)12-9-21-15(14(19)22-12)24-11-4-2-3-10(17)13(11)18/h2-4,9H,5-8,20H2,1H3,(H2,19,22)
InChIKeyVPEZYDNNURIHBQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2(Sc1c(c(ccc1)Cl)Cl)ncc(nc2N)N3CCC(N)(CC3)C
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cnc(c(n2)N)Sc3cccc(c3Cl)Cl)N
CACTVS 3.385CC1(N)CCN(CC1)c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2
FormulaC16 H19 Cl2 N5 S
Name6-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine
ChEMBLCHEMBL4762625
DrugBank
ZINC
PDB chain7jvn Chain B 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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PDB7jvn Identification of TNO155, an Allosteric SHP2 Inhibitor for the Treatment of Cancer.
Resolution1.917 Å
Binding residue
(original residue number in PDB)		R111 F113 T219 E249 E250 T253 L254 Q257 P491 K492 Q495
Binding residue
(residue number reindexed from 1)		R99 F101 T192 E213 E214 T217 L218 Q221 P436 K437 Q440
Annotation score1
Binding affinityMOAD: ic50=0.029uM
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:7jvn, PDBe:7jvn, PDBj:7jvn
PDBsum7jvn
PubMed32910655
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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