Structure of PDB 2vx0 Chain A Binding Site BS01

Receptor Information
>2vx0 Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEIDVSYVKIEEVIGAGEFGEVCRGRLKAPGKKESCVAIKTLKGGYTERQ
RREFLSEASIMGQFEHPNIIRLEGVVTNSMPVMILTEFMENGALDSFLRL
NDGQFTVIQLVGMLRGIASGMRYLAEMSYVHRDLAARNILVNSNLVCKVS
DFGLSRFLEENSSDGKIPIRWTAPEAIAFRKFTSASDAWSYGIVMWEVMS
FGERPYWDMSNQDVINAIEQDYRLPPPPDCPTSLHQLMLDCWQKDRNARP
RFPQVVSALDKMIRNPASLKIVA
Ligand information
Ligand ID7X7
InChIInChI=1S/C21H20ClN5O3/c22-16-4-5-17-20(30-13-29-17)19(16)25-18-6-7-23-21(26-18)24-14-2-1-3-15(12-14)27-8-10-28-11-9-27/h1-7,12H,8-11,13H2,(H2,23,24,25,26)
InChIKeyPNEWIQAEGKQNCE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)N2CCOCC2)Nc3nccc(n3)Nc4c(ccc5c4OCO5)Cl
ACDLabs 10.04Clc2ccc1OCOc1c2Nc3nc(ncc3)Nc5cc(N4CCOCC4)ccc5
CACTVS 3.341Clc1ccc2OCOc2c1Nc3ccnc(Nc4cccc(c4)N5CCOCC5)n3
FormulaC21 H20 Cl N5 O3
NameN'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE
ChEMBLCHEMBL255874
DrugBankDB07255
ZINCZINC000029042996
PDB chain2vx0 Chain A Residue 1889 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vx0 Inhibitors of the Tyrosine Kinase Ephb4. Part 1: Structure-Based Design and Optimization of a Series of 2,4-Bis-Anilinopyrimidines.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I621 A645 K647 E664 I691 T693 M696 E697 G699 L747 S757
Binding residue
(residue number reindexed from 1)		I14 A38 K40 E57 I84 T86 M89 E90 G92 L140 S150
Annotation score1
Binding affinityMOAD: ic50=0.58uM
PDBbind-CN: -logKd/Ki=6.24,IC50=0.58uM
BindingDB: IC50=580nM
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 K166 P168
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:2vx0, PDBe:2vx0, PDBj:2vx0
PDBsum2vx0
PubMed18434142
UniProtP54760|EPHB4_HUMAN Ephrin type-B receptor 4 (Gene Name=EPHB4)

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