Structure of PDB 5mjb Chain B Binding Site BS01

Receptor Information
>5mjb Chain B (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REFAKEIDVSFVKIEEVIGAGEFGEVYKGRLKLPGKREIYVAIKTLKAGY
SEKQRRDFLSEASIMGQFDHRNIIRLEGVVTKSRPVMIITEFMENCALDS
FLRQNDGQFTVIQLVGMLRGIAAGMKYLSEMNYVHRDLAARNILVNSNLV
CKVSDFGLSRYLTSDPTYTSSLGGKIPVRWTAPEAIAYRKFTSASDVWSY
GIVMWEVMSFGERPYWDMSNQDVINAIEQDYRLPPPMDCPAALHQLMLDC
WQKDRNSRPRFAEIVNTLDKMIRNPASLKT
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 chain5mjb Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mjb A Chemical-Genetic Approach to Generate Selective Covalent Inhibitors of Protein Kinases.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		I625 V633 A649 K651 E668 T697 M700 C703 L751 D762
Binding residue
(residue number reindexed from 1)		I18 V26 A42 K44 E61 T90 M93 C96 L144 D155
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D744 A746 R748 N749 D762 S781 K785
Catalytic site (residue number reindexed from 1) D137 A139 R141 N142 D155 S171 K175
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:5mjb, PDBe:5mjb, PDBj:5mjb
PDBsum5mjb
PubMed28459525
UniProtP54762|EPHB1_HUMAN Ephrin type-B receptor 1 (Gene Name=EPHB1)

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