Structure of PDB 4g2f Chain A Binding Site BS01

Receptor Information
>4g2f Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHEFAKELDATNISIDKVVGAGEFGEVCSGRLKLPSKKEISVAIKTLKVG
YTEKQRRDFLGEASIMGQFDHPNIIRLEGVVTKSKPVMIVTEYMENGSLD
SFLRKHDAQFTVIQLVGMLRGIASGMKYLSDMGYVHRDLAARNILINSNL
VCKVSDFGLSRVLPIRWTSPEAIAYRKFTSASDVWSYGIVLWEVMSYGER
PYWEMSNQDVIKAVDEGYRLPPPMDCPAALYQLMLDCWQKDRNNRPKFEQ
IVSILDKLIRNPGSLKIITPSNLLL
Ligand information
Ligand IDC07
InChIInChI=1S/C18H18N4O2/c1-10-6-7-11(23)8-14(10)22-17-15(16(19)20-9-21-17)12-4-2-3-5-13(12)18(22)24/h6-9,23H,2-5H2,1H3,(H2,19,20,21)
InChIKeyZQQZSFIPDUAFMC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2C4=C(c1c(ncnc1N2c3cc(O)ccc3C)N)CCCC4
OpenEye OEToolkits 1.7.6Cc1ccc(cc1N2c3c(c(ncn3)N)C4=C(C2=O)CCCC4)O
CACTVS 3.370Cc1ccc(O)cc1N2C(=O)C3=C(CCCC3)c4c(N)ncnc24
FormulaC18 H18 N4 O2
Name1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6(5H)-one
ChEMBLCHEMBL2152704
DrugBank
ZINCZINC000095572373
PDB chain4g2f 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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PDB4g2f Discovery of a novel chemotype of tyrosine kinase inhibitors by fragment-based docking and molecular dynamics.
Resolution1.699 Å
Binding residue
(original residue number in PDB)		A651 K653 E670 T699 E700 M702 L753 S763 D764
Binding residue
(residue number reindexed from 1)		A43 K45 E62 T91 E92 M94 L145 S155 D156
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.80,IC50=0.16uM
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:4g2f, PDBe:4g2f, PDBj:4g2f
PDBsum4g2f
PubMed24900387
UniProtP29320|EPHA3_HUMAN Ephrin type-A receptor 3 (Gene Name=EPHA3)

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