Structure of PDB 5ehp Chain A Binding Site BS01

Receptor Information
>5ehp Chain A (length=494) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVT
HIKIQNTGDYYDLYGGEKFATLAELVQYYMEHQLKEKNGDVIELKYPLNC
ADPTSERWFHGHLSGEAEKLLTEKGKHGSFLVRESSHPGDFVLSVRTGSK
VTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVELGTVLQLKQPLN
TTRINAAEIESRVRELSKLAKQGFWEEFETLQQQECKLLYSRKEGQRQEN
KNKNRYKNILPFDHTRVVLHDGPNEPVSDYINANIIMPEFKPKKSYIATQ
GCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYG
VMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSD
PGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIRE
KGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL
Ligand information
Ligand ID5OA
InChIInChI=1S/C16H19Cl2N5/c1-9-7-23(8-10(2)21-9)16-20-6-12(15(19)22-16)11-4-3-5-13(17)14(11)18/h3-6,9-10,21H,7-8H2,1-2H3,(H2,19,20,22)/t9-,10+
InChIKeySKFRRNOLFFQBQU-AOOOYVTPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1CN(C[CH](C)N1)c2ncc(c(N)n2)c3cccc(Cl)c3Cl
OpenEye OEToolkits 2.0.4C[C@@H]1CN(C[C@@H](N1)C)c2ncc(c(n2)N)c3cccc(c3Cl)Cl
CACTVS 3.385C[C@H]1CN(C[C@@H](C)N1)c2ncc(c(N)n2)c3cccc(Cl)c3Cl
OpenEye OEToolkits 2.0.4CC1CN(CC(N1)C)c2ncc(c(n2)N)c3cccc(c3Cl)Cl
FormulaC16 H19 Cl2 N5
Name5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine;
SHP836
ChEMBLCHEMBL4473316
DrugBank
ZINCZINC000003966618
PDB chain5ehp 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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PDB5ehp Allosteric Inhibition of SHP2: Identification of a Potent, Selective, and Orally Efficacious Phosphatase Inhibitor.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		R111 F113 H114 T219 E249 T253 L254 Q257 P491 K492 Q495
Binding residue
(residue number reindexed from 1)		R107 F109 H110 T202 E226 T230 L231 Q234 P460 K461 Q464
Annotation score1
Binding affinityMOAD: ic50=12uM
PDBbind-CN: -logKd/Ki=4.92,IC50=12uM
Enzymatic activity
Catalytic site (original residue number in PDB) D425 C459 R465 T466 Q506
Catalytic site (residue number reindexed from 1) D394 C428 R434 T435 Q475
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5ehp, PDBe:5ehp, PDBj:5ehp
PDBsum5ehp
PubMed27347692
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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