Structure of PDB 6bmw Chain A Binding Site BS01

Receptor Information
>6bmw Chain A (length=475) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKPGDFTLSVRRNGAVTHI
KIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKDVIELKYPLNCADPT
SERWFHGHLEAEKLLTEKGKHGSFLVRESPGDFVLSVRTGSKVTHVMIRC
QELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAA
EIESRVRELSKLQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNI
LPFDHTRVVLHPVSDYINANIIMPKSYIATQGCLQNTVNDFWRMVFQENS
RVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRE
LKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIM
DAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQ
RSGMVQTEAQYRFIYMAVQHYIETL
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 A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bmw Dual Allosteric Inhibition of SHP2 Phosphatase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E110 R111 F113 H114 T219 E249 E250 T253 L254 Q257 P491 K492 Q495
Binding residue
(residue number reindexed from 1)		E102 R103 F105 H106 T195 E217 E218 T221 L222 Q225 P441 K442 Q445
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) D375 C409 R415 T416 Q456
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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