Structure of PDB 5ehr Chain B Binding Site BS01

Receptor Information
>5ehr Chain B (length=470) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTH
IKIQNTGDYYDLYGGEKFATLAELVQYYMEIELKYPLNCADPTSERWFHG
HLSGKEAEKLLTEKGKHGSFLVRESSHPGDFVLSVRTSKVTHVMIRCQEL
KYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIE
SRVRELSKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFD
HTRVVLHVSDYINANIIMPKSYIATQGCLQNTVNDFWRMVFQENSRVIVM
TTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSK
VGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPV
VVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMV
QTEAQYRFIYMAVQHYIETL
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 chain5ehr 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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PDB5ehr Allosteric inhibition of SHP2 phosphatase inhibits cancers driven by receptor tyrosine kinases.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E110 R111 F113 T219 E250 T253 L254 Q257 P491 K492 Q495
Binding residue
(residue number reindexed from 1)		E95 R96 F98 T192 E214 T217 L218 Q221 P436 K437 Q440
Annotation score1
Binding affinityMOAD: Kd=73nM
BindingDB: IC50=70.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D425 C459 R465 T466 Q506
Catalytic site (residue number reindexed from 1) D370 C404 R410 T411 Q451
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
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Biological Process
External links
PDB RCSB:5ehr, PDBe:5ehr, PDBj:5ehr
PDBsum5ehr
PubMed27362227
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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