Structure of PDB 5mja Chain B Binding Site BS01

Receptor Information
>5mja Chain B (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFAKEIDVSFVKIEEVIGAGEFGEVYKGRLKLPGKREIYVAIKTLKAGYS
EKQRRDFLSEASIMGQFDHRNIIRLEGVVTKSRPVMIITEFMENGALDSF
LRQNDGQFTVIQLVGMLRGIAAGMKYLSEMNYVHRDLAARNILVNSNLVC
KVSDFGLSRYLPTYTSSLGGKIPVRWTAPEAIAYRKFTSASDVWSYGIVM
WEVMSFGERPYWDMSNQDVINAIEQDYRLPPPMDCPAALHQLMLDCWQKD
RNSRPRFAEIVNTLDKMIRNPASLKT
Ligand information
Ligand ID7O3
InChIInChI=1S/C16H12Cl2N4O2/c17-7-15(24)21-9-1-3-11-13(5-9)19-8-20-16(11)22-14-6-10(23)2-4-12(14)18/h1-6,8,23H,7H2,(H,21,24)(H,19,20,22)
InChIKeyGVQPPCNXPVHIRJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1NC(=O)CCl)ncnc2Nc3cc(ccc3Cl)O
CACTVS 3.385Oc1ccc(Cl)c(Nc2ncnc3cc(NC(=O)CCl)ccc23)c1
FormulaC16 H12 Cl2 N4 O2
Name2-chloranyl-~{N}-[4-[(2-chloranyl-5-oxidanyl-phenyl)amino]quinazolin-7-yl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain5mja Chain B Residue 901 [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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PDB5mja A Chemical-Genetic Approach to Generate Selective Covalent Inhibitors of Protein Kinases.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		V633 A649 K651 E668 T697 M700 G703 L751 D762
Binding residue
(residue number reindexed from 1)		V25 A41 K43 E60 T89 M92 G95 L143 D154
Annotation score1
Binding affinityMOAD: ic50=220nM
Enzymatic activity
Catalytic site (original residue number in PDB) D744 A746 R748 N749 D762 S781 K785
Catalytic site (residue number reindexed from 1) D136 A138 R140 N141 D154 S167 K171
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
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Biological Process
External links
PDB RCSB:5mja, PDBe:5mja, PDBj:5mja
PDBsum5mja
PubMed28459525
UniProtP54762|EPHB1_HUMAN Ephrin type-B receptor 1 (Gene Name=EPHB1)

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