Structure of PDB 4p4c Chain A Binding Site BS01

Receptor Information
>4p4c Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKELDATNISIDKVVGAGEFGEVCSGRLKLPSKKEISVAIKTLKVGYTEK
QRRDFLGEASIMGQFDHPNIIRLEGVVTKSKPVMIVTEYMENGSLDSFLR
KHDAQFTVIQLVGMLRGIASGMKYLSDMGYVHRDLAARNILINSNLVCKV
SDFPIRWTSPEAIAYRKFTSASDVWSYGIVLWEVMSYGERPYWEMSNQDV
IKAVDEGYRLPPPMDCPAALYQLMLDCWQKDRNNRPKFEQIVSILDKLIR
NPGSLKIITPSNLLLD
Ligand information
Ligand ID25Q
InChIInChI=1S/C18H15N5O2/c1-25-11-6-4-5-10(9-11)23-16(19)14(17(20)24)15-18(23)22-13-8-3-2-7-12(13)21-15/h2-9H,19H2,1H3,(H2,20,24)
InChIKeyCHHKMVNVTYIPGZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c2c1nc4ccccc4nc1n(c2N)c3cccc(OC)c3)N
CACTVS 3.385COc1cccc(c1)n2c(N)c(C(N)=O)c3nc4ccccc4nc23
OpenEye OEToolkits 1.9.2COc1cccc(c1)n2c(c(c3c2nc4ccccc4n3)C(=O)N)N
FormulaC18 H15 N5 O2
Name2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
ChEMBLCHEMBL3774835
DrugBank
ZINCZINC000000534140
PDB chain4p4c 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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PDB4p4c Pyrrolo[3,2-b]quinoxaline Derivatives as Types I1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation.
Resolution1.599 Å
Binding residue
(original residue number in PDB)		A651 K653 I697 T699 Y701 M702 L753 S763
Binding residue
(residue number reindexed from 1)		A39 K41 I85 T87 Y89 M90 L141 S151
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D746 A748 R750 N751 D764
Catalytic site (residue number reindexed from 1) D134 A136 R138 N139 D152
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:4p4c, PDBe:4p4c, PDBj:4p4c
PDBsum4p4c
PubMed25076195
UniProtP29320|EPHA3_HUMAN Ephrin type-A receptor 3 (Gene Name=EPHA3)

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