Structure of PDB 8wfy Chain A Binding Site BS01

Receptor Information
>8wfy Chain A (length=484) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRWFHPNITGVEAENLLLTRGVDGSFLARPSDLTLSVRRNGAVTHIKIQN
TGDYYDLYGGEKFATLAELVQYYMEHHGQLKNGDVIELKYPLNCADPTSE
RWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDNDGKS
KVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQP
LNTTRINAAEIESRVRELSKLQGFWEEFETLQQQECKLLYSRKEGQRQEN
KNKNRYKNILPFDHTRVVLHDGSDYINANIIMPKSYIATQGCLQNTVNDF
WRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKES
AAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEE
VHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVP
KTIQMVRSQRSGMVQTEAQYRSIYMAVQHYIETL
Ligand information
Ligand ID5OD
InChIInChI=1S/C16H19Cl2N5/c1-16(20)5-7-23(8-6-16)12-9-21-14(15(19)22-12)10-3-2-4-11(17)13(10)18/h2-4,9H,5-8,20H2,1H3,(H2,19,22)
InChIKeyYGUFCDOEKKVKJK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(N)CCN(CC1)c2cnc(c(N)n2)c3cccc(Cl)c3Cl
OpenEye OEToolkits 2.0.4CC1(CCN(CC1)c2cnc(c(n2)N)c3cccc(c3Cl)Cl)N
FormulaC16 H19 Cl2 N5
Name6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine;
SHP099
ChEMBLCHEMBL4060033
DrugBank
ZINCZINC000521836467
PDB chain8wfy 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]
PDB8wfy The Crystal Structure of SHP2 from Biortus.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		E110 R111 F113 H114 T219 T253 Q257 Q495
Binding residue
(residue number reindexed from 1)		E100 R101 F103 H104 T204 T230 Q234 Q454
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:8wfy, PDBe:8wfy, PDBj:8wfy
PDBsum8wfy
PubMed
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

[Back to BioLiP]