Structure of PDB 5y9t Chain A Binding Site BS01

Receptor Information
>5y9t Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
LRTSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCL
LDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTP
QHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVW
SYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMV
KCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDMDDVVDADEYLIPQ
Ligand information
Ligand ID8RC
InChIInChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1
InChIKeyQKDCLUARMDUUKN-XMMPIXPASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1c(nc(c(n1)C(=O)N)Nc2ccc(cc2)N3CCC(CC3)N4CCN(CC4)C)O[C@@H]5CCN(C5)C(=O)C=C
CACTVS 3.385CCc1nc(C(N)=O)c(Nc2ccc(cc2)N3CCC(CC3)N4CCN(C)CC4)nc1O[CH]5CCN(C5)C(=O)C=C
OpenEye OEToolkits 2.0.6CCc1c(nc(c(n1)C(=O)N)Nc2ccc(cc2)N3CCC(CC3)N4CCN(CC4)C)OC5CCN(C5)C(=O)C=C
CACTVS 3.385CCc1nc(C(N)=O)c(Nc2ccc(cc2)N3CCC(CC3)N4CCN(C)CC4)nc1O[C@@H]5CCN(C5)C(=O)C=C
FormulaC30 H42 N8 O3
Name6-ethyl-3-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-pyrazin e-2-carboxamide;
Naquotinib
ChEMBLCHEMBL3663929
DrugBankDB12036
ZINCZINC000205341959
PDB chain5y9t Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5y9t Pharmacological and Structural Characterizations of Naquotinib, a Novel Third-Generation EGFR Tyrosine Kinase Inhibitor, inEGFR-Mutated Non-Small Cell Lung Cancer.
Resolution3.25 Å
Binding residue
(original residue number in PDB)		L718 A743 L792 M793 P794 G796 C797 D800 L844
Binding residue
(residue number reindexed from 1)		L22 A47 L94 M95 P96 G98 C99 D102 L146
Annotation score1
Binding affinityBindingDB: IC50=1.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 R841 N842 D855
Catalytic site (residue number reindexed from 1) D139 R143 N144 D157
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:5y9t, PDBe:5y9t, PDBj:5y9t
PDBsum5y9t
PubMed29467275
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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