Structure of PDB 4p5z Chain A Binding Site BS01

Receptor Information
>4p5z Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHEFAKELDATNISIDKVVGAGEFGEVCSGRLKLPSKKEISVAIKTLKVG
YTEKQRRDFLGEASIMGQFDHPNIIRLEGVVTKSKPVMIVTEYMENGSLD
SFLRKHDAQFTVIQLVGMLRGIASGMKYLSDMGYVHRDLAARNILINSNL
VCKVSDFPIRWTSPEAIAYRKFTSASDVWSYGIVLWEVMSYGERPYWEMS
NQDVIKAVDEGYRLPPPMDCPAALYQLMLDCWQKDRNNRPKFEQIVSILD
KLIRNPGSLKIITNLLL
Ligand information
Ligand IDQ7M
InChIInChI=1S/C25H18F3N7O2/c26-25(27,28)13-4-3-5-15(12-13)32-24(37)31-14-8-10-16(11-9-14)35-21(29)19(22(30)36)20-23(35)34-18-7-2-1-6-17(18)33-20/h1-12H,29H2,(H2,30,36)(H2,31,32,37)
InChIKeyRQXYLZHJULSWPX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc(ccc1)NC(=O)Nc2ccc(cc2)n4c(c(c3nc5ccccc5nc34)C(=O)N)N
CACTVS 3.385NC(=O)c1c(N)n(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4nc5ccccc5nc14
OpenEye OEToolkits 1.9.2c1ccc2c(c1)nc3c(c(n(c3n2)c4ccc(cc4)NC(=O)Nc5cccc(c5)C(F)(F)F)N)C(=O)N
FormulaC25 H18 F3 N7 O2
Name2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
ChEMBLCHEMBL3321822
DrugBank
ZINCZINC000098209331
PDB chain4p5z 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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PDB4p5z Pyrrolo[3,2-b]quinoxaline Derivatives as Types I1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation.
Resolution2.002 Å
Binding residue
(original residue number in PDB)		V635 A651 K653 E670 I673 M674 F677 I683 M702 Y742 L753 S763 D764 F765
Binding residue
(residue number reindexed from 1)		V27 A43 K45 E62 I65 M66 F69 I75 M94 Y134 L145 S155 D156 F157
Annotation score1
Binding affinityMOAD: Kd=39.3nM
PDBbind-CN: -logKd/Ki=7.41,Kd=39.3nM
BindingDB: Kd=3.9nM
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:4p5z, PDBe:4p5z, PDBj:4p5z
PDBsum4p5z
PubMed25076195
UniProtP29320|EPHA3_HUMAN Ephrin type-A receptor 3 (Gene Name=EPHA3)

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