Structure of PDB 7ky0 Chain A Binding Site BS01

Receptor Information
>7ky0 Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREA
TSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLD
YVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQH
VKITDFGLAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKP
YDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFREL
IIEFSKMARDPQRYLVIQGDESPTDSNFYRALMDEEDM
Ligand information
Ligand IDXA4
InChIInChI=1S/C30H38N8O2/c1-20-6-5-13-40-29-24(17-31-36(29)4)26-16-23(14-21(2)32-26)28(39)34-30-33-25-8-7-22(15-27(25)38(30)18-20)19-37-11-9-35(3)10-12-37/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,33,34,39)/t20-/m1/s1
InChIKeyAIQBYZOTCIQTGW-HXUWFJFHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2c1c6nc(cc(C(=O)N=C5N(CC(C)CCCOc1n(C)n2)c3c(ccc(c3)CN4CCN(CC4)C)N5)c6)C
OpenEye OEToolkits 2.0.7Cc1cc2cc(n1)-c3cnn(c3OCCCC(CN4c5cc(ccc5NC4=NC2=O)CN6CCN(CC6)C)C)C
OpenEye OEToolkits 2.0.7Cc1cc2cc(n1)-c3cnn(c3OCCC[C@H](CN\4c5cc(ccc5N/C4=N\C2=O)CN6CCN(CC6)C)C)C
CACTVS 3.385C[CH]1CCCOc2n(C)ncc2c3cc(cc(C)n3)C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5N4C1
CACTVS 3.385C[C@@H]1CCCOc2n(C)ncc2c3cc(cc(C)n3)C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5N4C1
FormulaC30 H38 N8 O2
Name(20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one
ChEMBLCHEMBL4537790
DrugBank
ZINC
PDB chain7ky0 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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PDB7ky0 Structural analysis of the macrocyclic inhibitor BI-4020 binding to the active and inactive conformations of EGFR kinase
Resolution3.1 Å
Binding residue
(original residue number in PDB)		L718 S720 V726 A743 K745 M790 Q791 L792 M793 P794 G796 C797 D800 L844 T854 D855
Binding residue
(residue number reindexed from 1)		L18 S20 V26 A43 K45 M90 Q91 L92 M93 P94 G96 C97 D100 L144 T154 D155
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:7ky0, PDBe:7ky0, PDBj:7ky0
PDBsum7ky0
PubMed38523074
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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