Structure of PDB 6cms Chain A Binding Site BS01

Receptor Information
>6cms Chain A (length=497) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSRRWFHPNITGVEAENLLLTRGVDGSFLARPSPGDFTLSVRRNGAVTHI
KIQNTGDYYDLYGGEKFATLAKLVQYYMEHHGQLKEKNGDVIELKYPLNC
ADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTG
DDKGESNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVE
TLGTVLQLKQPLNTTRINAAEIESRVRELSKKQGFWEEFETLQQQECKLL
YSRKEGQRQENKNKNRYKNILPFDHTRVVLHSDYINANIIMPEKKSYIAT
QGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEY
GVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPS
DPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIR
EKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETLQR
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 chain6cms 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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PDB6cms Mechanism of activating mutations and allosteric drug inhibition of the phosphatase SHP2.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		R111 F113 T218 T219 T253 L254 Q257 P491 K492 Q495
Binding residue
(residue number reindexed from 1)		R107 F109 T214 T215 T241 L242 Q245 P461 K462 Q465
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.82,Kd=1.5uM
BindingDB: IC50=70.0nM
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:6cms, PDBe:6cms, PDBj:6cms
PDBsum6cms
PubMed30375376
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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