Structure of PDB 2vwv Chain A Binding Site BS01

Receptor Information
>2vwv Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FAKEIDVSYVKIEEVIGAGEFGEVCRGRLKAPGKKESCVAIKTLTERQRR
EFLSEASIMGQFEHPNIIRLEGVVTNSMPVMILTEFMENGALDSFLRLND
GQFTVIQLVGMLRGIASGMRYLAEMSYVHRDLAARNILVNSNLVCKVSDF
KIPIRWTAPEAIAFRKFTSASDAWSYGIVMWEVMSFGERPYWDMSNQDVI
NAIEQDYRLPPPPDCPTSLHQLMLDCWQKDRNARPRFPQVVSALDKMIRN
PASLK
Ligand information
Ligand ID7X3
InChIInChI=1S/C19H20ClN5O4/c1-26-14-6-5-11(7-13(14)20)23-18-21-10-22-19(25-18)24-12-8-15(27-2)17(29-4)16(9-12)28-3/h5-10H,1-4H3,(H2,21,22,23,24,25)
InChIKeyZVWFECUPYCFYBL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc3cc(Nc1ncnc(n1)Nc2cc(OC)c(OC)c(OC)c2)ccc3OC
OpenEye OEToolkits 1.5.0COc1ccc(cc1Cl)Nc2ncnc(n2)Nc3cc(c(c(c3)OC)OC)OC
CACTVS 3.341COc1ccc(Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1Cl
FormulaC19 H20 Cl N5 O4
NameN'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE
ChEMBLCHEMBL403673
DrugBankDB07251
ZINCZINC000016052640
PDB chain2vwv Chain A Residue 1888 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vwv Inhibitors of the Tyrosine Kinase Ephb4. Part 1: Structure-Based Design and Optimization of a Series of 2,4-Bis-Anilinopyrimidines
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I621 V629 A645 T693 M696 G699 L747
Binding residue
(residue number reindexed from 1)		I16 V24 A40 T84 M87 G90 L138
Annotation score1
Binding affinityMOAD: ic50=16uM
PDBbind-CN: -logKd/Ki=4.80,IC50=16uM
BindingDB: IC50=16000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D740 A742 R744 N745 D758 K781 P783
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149 K151 P153
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:2vwv, PDBe:2vwv, PDBj:2vwv
PDBsum2vwv
PubMed18434142
UniProtP54760|EPHB4_HUMAN Ephrin type-B receptor 4 (Gene Name=EPHB4)

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