Structure of PDB 8cbh Chain B Binding Site BS01

Receptor Information
>8cbh Chain B (length=486) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRWFHPNITGVEAENLLLTRGVDGSFLARPSNPGDFTLSVRRNGAVTHIK
IQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKVIELKYPLNCADPTSE
RWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDSKVTH
VMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTT
RINAAEIESRVRELSKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNR
YKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEKKSYIATQGCLQNTV
NDFWRMVFQENSRVIVMTTKEVEGKSKCVKYWPDEYALKEYGVMRVRNVK
ESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFL
EEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDID
VPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL
Ligand information
Ligand IDU70
InChIInChI=1S/C22H21Cl2N7S/c1-11-9-32-21(27-11)22(10-25)13-5-6-31(8-14(13)22)16-7-26-19-18(29-30-20(19)28-16)12-3-2-4-15(23)17(12)24/h2-4,7,9,13-14H,5-6,8,10,25H2,1H3,(H,28,29,30)/t13-,14+,22+/m1/s1
InChIKeyBDJJZYXDJQVPIV-QLEMLULZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1csc(n1)[C@@]2(CN)[C@@H]3CCN(C[C@H]23)c4cnc5c([nH]nc5n4)c6cccc(Cl)c6Cl
OpenEye OEToolkits 2.0.7Cc1csc(n1)C2(C3C2CN(CC3)c4cnc5c([nH]nc5n4)c6cccc(c6Cl)Cl)CN
OpenEye OEToolkits 2.0.7Cc1csc(n1)[C@]2([C@H]3[C@@H]2CN(CC3)c4cnc5c([nH]nc5n4)c6cccc(c6Cl)Cl)CN
CACTVS 3.385Cc1csc(n1)[C]2(CN)[CH]3CCN(C[CH]23)c4cnc5c([nH]nc5n4)c6cccc(Cl)c6Cl
FormulaC22 H21 Cl2 N7 S
Name[(1~{S},6~{R},7~{S})-3-[3-[2,3-bis(chloranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
ChEMBLCHEMBL5290513
DrugBank
ZINC
PDB chain8cbh 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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PDB8cbh Discovery of a Novel Series of Imidazopyrazine Derivatives as Potent SHP2 Allosteric Inhibitors.
Resolution2.24 Å
Binding residue
(original residue number in PDB)
T108 R111 F113 H114 T219 E249 E250 T253 L254 P491 Q495
Binding residue
(residue number reindexed from 1)
T98 R101 F103 H104 T200 E221 E222 T225 L226 P452 Q456
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

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Molecular Function

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Biological Process
External links
PDB RCSB:8cbh, PDBe:8cbh, PDBj:8cbh
PDBsum8cbh
PubMed36793438
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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