Structure of PDB 7vxg Chain B Binding Site BS01

Receptor Information
>7vxg Chain B (length=480) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRWFHPNITGVEAENLLLTRGVDGSFLARPSKSPGDFTLSVRRNGAVTHI
KIQNTGDYYDLYGGEKFATLAELVQYYMEHDVIELKYPLNCADPTSERWF
HGLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGSKVTHVMIRC
QELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAA
EIESRVRELSKGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILP
FDHTRVVLHDGDPNEPVSDYINANIIMPKKSYIATQGCLQNTVNDFWRMV
FQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHD
YTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHK
QESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQ
MVRSQRSGMVQTEAQYRFIYMAVQHYIETL
Ligand information
Ligand ID83Q
InChIInChI=1S/C17H21Cl2N5S/c1-17(10-20)5-7-24(8-6-17)13-9-22-16(15(21)23-13)25-12-4-2-3-11(18)14(12)19/h2-4,9H,5-8,10,20H2,1H3,(H2,21,23)
InChIKeyHFZSVNQUAOVFHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(CN)CCN(CC1)c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cnc(c(n2)N)Sc3cccc(c3Cl)Cl)CN
FormulaC17 H21 Cl2 N5 S
Name6-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-3-[2,3-bis(chloranyl)phenyl]sulfanyl-pyrazin-2-amine
ChEMBLCHEMBL4789106
DrugBank
ZINC
PDB chain7vxg 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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PDB7vxg SHP2 allosteric inhibitor TK-453 alleviates psoriasis-like skin inflammation in mice via inhibition of IL-23/Th17 axis.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T108 E110 R111 F113 T219 E249 E250 T253 L254 P491 K492 Q495
Binding residue
(residue number reindexed from 1)		T95 E97 R98 F100 T195 E215 E216 T219 L220 P446 K447 Q450
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:7vxg, PDBe:7vxg, PDBj:7vxg
PDBsum7vxg
PubMed35310939
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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