Structure of PDB 3dzq Chain A Binding Site BS01

Receptor Information
>3dzq Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHEFAKELDATNISIDKVVGAGEFGEVCSGRLKLPSKKEISVAIKTLKVG
YTEKQRRDFLGEASIMGQFDHPNIIRLEGVVTKSKPVMIVTEYMENGSLD
SFLRKHDAQFTVIQLVGMLRGIASGMKYLSDMGYVHRDLAARNILINSNL
VCKVSDFGLPIRWTSPEAIAYRKFTSASDVWSYGIVLWEVMSYGERPYWE
MSNQDVIKAVDEGYRLPPPMDCPAALYQLMLDCWQKDRNNRPKFEQIVSI
LDKLIRNPLKIITNLLLD
Ligand information
Ligand IDIFC
InChIInChI=1S/C23H18F3N5O3/c1-13-3-4-17(10-19(13)30-22(33)20-5-6-28-34-20)29-21(32)15-7-16(23(24,25)26)9-18(8-15)31-11-14(2)27-12-31/h3-12H,1-2H3,(H,29,32)(H,30,33)
InChIKeyIYUFHBXMTTXZBE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cn(cn1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3ccc(C)c(NC(=O)c4oncc4)c3
OpenEye OEToolkits 1.5.0Cc1ccc(cc1NC(=O)c2ccno2)NC(=O)c3cc(cc(c3)n4cc(nc4)C)C(F)(F)F
ACDLabs 10.04O=C(Nc3cc(NC(=O)c2cc(n1cc(nc1)C)cc(c2)C(F)(F)F)ccc3C)c4oncc4
FormulaC23 H18 F3 N5 O3
NameN-[2-methyl-5-({[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]isoxazole-5-carboxamide;
N-(2-methyl-5-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzamido)phenyl)isoxazole-5-carboxamide
ChEMBL
DrugBank
ZINCZINC000020149011
PDB chain3dzq Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dzq Kinase Domain of Human Ephrin Type-A Receptor 3 (Epha3) in Complex with ALW-II-38-3.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		F632 A651 K653 E670 I673 M674 F677 I683 I697 T699 M702 L753 S763 D764
Binding residue
(residue number reindexed from 1)		F24 A43 K45 E62 I65 M66 F69 I75 I89 T91 M94 L145 S155 D156
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D746 A748 R750 N751 D764
Catalytic site (residue number reindexed from 1) D138 A140 R142 N143 D156
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3dzq, PDBe:3dzq, PDBj:3dzq
PDBsum3dzq
PubMed
UniProtP29320|EPHA3_HUMAN Ephrin type-A receptor 3 (Gene Name=EPHA3)

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