Structure of PDB 7lg8 Chain D Binding Site BS02

Receptor Information
>7lg8 Chain D (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREAT
SPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDY
VREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHV
KITDFGLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGI
PASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEF
SKMARDPQRYLVIQFYRALMD
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 chain7lg8 Chain D Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7lg8 Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors.
Resolution2.93 Å
Binding residue
(original residue number in PDB)		A743 M790 Q791 L792 M793 G796 C797 D800 L844 D855 M1002
Binding residue
(residue number reindexed from 1)		A42 M89 Q90 L91 M92 G95 C96 D99 L143 D154 M270
Annotation score1
Enzymatic activity
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:7lg8, PDBe:7lg8, PDBj:7lg8
PDBsum7lg8
PubMed35534503
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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