Structure of PDB 8cbh Chain A Binding Site BS01

Receptor Information
>8cbh Chain A (length=485) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVT
HIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKVIELKYPLNCADP
TSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDDN
DGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQ
LKQPLNTTRINAAEIESRVRELSKQGFWEEFETLQQQECKLLYSRKEGQR
QENKNKNRYKNILPFDHTRVVLHPVSDYINANIIMPEKKSYIATQGCLQN
TVNDFWRMVFQENSRVIVMTTKGKSKCVKYWPDEYALKEYGVMRVRNVKE
SAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLE
EVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDV
PKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL
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 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 K492 Q495
Binding residue
(residue number reindexed from 1)		T101 R104 F106 H107 T208 E229 E230 T233 L234 P451 K452 Q455
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:8cbh, PDBe:8cbh, PDBj:8cbh
PDBsum8cbh
PubMed36793438
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

[Back to BioLiP]