Structure of PDB 4wd5 Chain A Binding Site BS01

Receptor Information
>4wd5 Chain A (length=307) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVA
IKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLM
PFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNV
LVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTH
QSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDV
YMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMDVVDAD
EYLIPQQ
Ligand information
Ligand ID3LH
InChIInChI=1S/C25H21N5O2/c1-3-23(31)29-22-11-19(7-4-15(22)2)30-24(32)9-6-17-12-26-21-8-5-16(10-20(21)25(17)30)18-13-27-28-14-18/h4-14H,3H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyFGMGIQHLZVOAHB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCC(=O)Nc1cc(ccc1C)N2c3c4cc(ccc4ncc3C=CC2=O)c5c[nH]nc5
ACDLabs 12.01O=C(Nc1c(ccc(c1)N3c2c5c(ncc2C=CC3=O)ccc(c4cnnc4)c5)C)CC
CACTVS 3.385CCC(=O)Nc1cc(ccc1C)N2C(=O)C=Cc3cnc4ccc(cc4c23)c5c[nH]nc5
FormulaC25 H21 N5 O2
NameN-{2-methyl-5-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1(2H)-yl]phenyl}propanamide
ChEMBL
DrugBank
ZINCZINC000584904636
PDB chain4wd5 Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4wd5 Crystal structure of EGFR 696-1022 T790M in complex with QL-X138
Resolution3.3 Å
Binding residue
(original residue number in PDB)		L718 L792 M793 P794 C797 D800 L844
Binding residue
(residue number reindexed from 1)		L25 L99 M100 P101 C104 D107 L151
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855 G874
Catalytic site (residue number reindexed from 1) D144 A146 R148 N149 D162 G181
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:4wd5, PDBe:4wd5, PDBj:4wd5
PDBsum4wd5
PubMed
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

[Back to BioLiP]