Structure of PDB 6bmw Chain B Binding Site BS01

Receptor Information
>6bmw Chain B (length=473) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTH
IKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKDVIELKYPLNCADP
TSERWFHGHLAEKLLTEKGKHGSFLVREPGDFVLSVRTSKVTHVMIRCQE
LKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEI
ESRVRELSKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPF
DHTRVVLHVSDYINANIIMPPKKSYIATQGCLQNTVNDFWRMVFQENSRV
IVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELK
LSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDA
GPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRS
GMVQTEAQYRFIYMAVQHYIETL
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 chain6bmw 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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PDB6bmw Dual Allosteric Inhibition of SHP2 Phosphatase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E110 R111 F113 T219 E249 T253 L254 Q257 P491 K492 Q495
Binding residue
(residue number reindexed from 1)		E103 R104 F106 T193 E214 T218 L219 Q222 P439 K440 Q443
Annotation score1
Binding affinityBindingDB: IC50=70.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D425 C459 R465 T466 Q506
Catalytic site (residue number reindexed from 1) D373 C407 R413 T414 Q454
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:6bmw, PDBe:6bmw, PDBj:6bmw
PDBsum6bmw
PubMed29304282
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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