Structure of PDB 7jvm Chain A Binding Site BS01

Receptor Information
>7jvm Chain A (length=486) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVT
HIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKDVIELKYPLNCAD
PTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESPGDFVLSVRTGDSKVT
HVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNT
TRINAAEIESRVRELSKLQGFWEEFETLQQQECKLLYSRKEGQRQENKNK
NRYKNILPFDHTRVVLHDGDPPVSDYINANIIMPEKSYIATQGCLQNTVN
DFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVK
ESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFL
EEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDID
VPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL
Ligand information
Ligand IDVKS
InChIInChI=1S/C18H24ClN7OS/c1-10-14(20)18(9-27-10)3-6-26(7-4-18)12-8-24-17(16(22)25-12)28-11-2-5-23-15(21)13(11)19/h2,5,8,10,14H,3-4,6-7,9,20H2,1H3,(H2,21,23)(H2,22,25)/t10-,14+/m0/s1
InChIKeyUCJZOKGUEJUNIO-IINYFYTJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C(C2(CCN(CC2)c3cnc(c(n3)N)Sc4ccnc(c4Cl)N)CO1)N
CACTVS 3.385C[C@@H]1OCC2(CCN(CC2)c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)[C@@H]1N
OpenEye OEToolkits 2.0.7C[C@H]1[C@H](C2(CCN(CC2)c3cnc(c(n3)N)Sc4ccnc(c4Cl)N)CO1)N
CACTVS 3.385C[CH]1OCC2(CCN(CC2)c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)[CH]1N
ACDLabs 12.01c1cc(c(c(N)n1)Cl)Sc2ncc(nc2N)N4CCC3(C(C(OC3)C)N)CC4
FormulaC18 H24 Cl N7 O S
Name(3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
ChEMBLCHEMBL4650521
DrugBank
ZINC
PDB chain7jvm 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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PDB7jvm Identification of TNO155, an Allosteric SHP2 Inhibitor for the Treatment of Cancer.
Resolution2.166 Å
Binding residue
(original residue number in PDB)		T108 E110 R111 F113 H114 T219 E250 T253 L254 Q257 P491 K492 Q495
Binding residue
(residue number reindexed from 1)		T102 E104 R105 F107 H108 T201 E224 T227 L228 Q231 P452 K453 Q456
Annotation score1
Binding affinityMOAD: ic50=0.011uM
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:7jvm, PDBe:7jvm, PDBj:7jvm
PDBsum7jvm
PubMed32910655
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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