Structure of PDB 2vwz Chain A Binding Site BS01

Receptor Information
>2vwz Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEIDVSYVKIEEVIGAGEFGEVCRGRLKAPGKKESCVAIKTLKGGYTERQ
RREFLSEASIMGQFEHPNIIRLEGVVTNSMPVMILTEFMENGALDSFLRL
NDGQFTVIQLVGMLRGIASGMRYLAEMSYVHRDLAARNILVNSNLVCKVS
DFGLSRFLEENSSDGGKIPIRWTAPEAIAFRKFTSASDAWSYGIVMWEVM
SFGERPYWDMSNQDVINAIEQDYRLPPPPDCPTSLHQLMLDCWQKDRNAR
PRFPQVVSALDKMIRNPASLKIVA
Ligand information
Ligand ID7X6
InChIInChI=1S/C18H16ClN5O4S/c1-29(25,26)24-12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)28-10-27-14/h2-9,24H,10H2,1H3,(H2,20,21,22,23)
InChIKeyKQGTYXRWSIBDOZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CS(=O)(=O)Nc1cccc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl
CACTVS 3.341C[S](=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1
ACDLabs 10.04O=S(=O)(Nc1cccc(c1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34)C
FormulaC18 H16 Cl N5 O4 S
NameN-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE
ChEMBLCHEMBL496574
DrugBankDB07254
ZINCZINC000034285198
PDB chain2vwz Chain A Residue 1889 [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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PDB2vwz Inhibitors of the Tyrosine Kinase Ephb4. Part 2: Structure-Based Discovery and Optimisation of 3,5-Bis Substituted Anilinopyrimidines.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		I621 A645 K647 E664 I691 T693 M696 G699 L747
Binding residue
(residue number reindexed from 1)		I14 A38 K40 E57 I84 T86 M89 G92 L140
Annotation score1
Binding affinityMOAD: ic50=0.794uM
PDBbind-CN: -logKd/Ki=6.10,IC50=0.794uM
BindingDB: IC50=741nM
Enzymatic activity
Catalytic site (original residue number in PDB) D740 A742 R744 N745 D758 K781 P783
Catalytic site (residue number reindexed from 1) D133 A135 R137 N138 D151 K167 P169
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2vwz, PDBe:2vwz, PDBj:2vwz
PDBsum2vwz
PubMed18851911
UniProtP54760|EPHB4_HUMAN Ephrin type-B receptor 4 (Gene Name=EPHB4)

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