Structure of PDB 5mja Chain A Binding Site BS01
Receptor Information
>5mja Chain A (length=273) Species:
9606
(Homo sapiens) [
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EFAKEIDVSFVKIEEVIGAGEFGEVYKGRLKLPGKREIYVAIKTLKAGYS
EKQRRDFLSEASIMGQFDHRNIIRLEGVVTKSRPVMIITEFMENGALDSF
LRQNDGQFTVIQLVGMLRGIAAGMKYLSEMNYVHRDLAARNILVNSNLVC
KVSDFGLSRYLPTYTSSPVRWTAPEAIAYRKFTSASDVWSYGIVMWEVMS
FGERPYWDMSNQDVINAIEQDYRLPPPMDCPAALHQLMLDCWQKDRNSRP
RFAEIVNTLDKMIRNPASLKTVA
Ligand information
Ligand ID
7O3
InChI
InChI=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)
InChIKey
GVQPPCNXPVHIRJ-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.6
c1cc2c(cc1NC(=O)CCl)ncnc2Nc3cc(ccc3Cl)O
CACTVS 3.385
Oc1ccc(Cl)c(Nc2ncnc3cc(NC(=O)CCl)ccc23)c1
Formula
C16 H12 Cl2 N4 O2
Name
2-chloranyl-~{N}-[4-[(2-chloranyl-5-oxidanyl-phenyl)amino]quinazolin-7-yl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain
5mja Chain A Residue 901 [
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Receptor-Ligand Complex Structure
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PDB
5mja
A Chemical-Genetic Approach to Generate Selective Covalent Inhibitors of Protein Kinases.
Resolution
2.14 Å
Binding residue
(original residue number in PDB)
I625 V633 A649 K651 E668 T697 M700 G703 L751 S761 D762
Binding residue
(residue number reindexed from 1)
I17 V25 A41 K43 E60 T89 M92 G95 L143 S153 D154
Annotation score
1
Binding affinity
MOAD
: ic50=220nM
PDBbind-CN
: -logKd/Ki=6.66,IC50=220nM
Enzymatic activity
Catalytic site (original residue number in PDB)
D744 A746 R748 N749 D762 S781
Catalytic site (residue number reindexed from 1)
D136 A138 R140 N141 D154 S167
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:5mja
,
PDBe:5mja
,
PDBj:5mja
PDBsum
5mja
PubMed
28459525
UniProt
P54762
|EPHB1_HUMAN Ephrin type-B receptor 1 (Gene Name=EPHB1)
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