Structure of PDB 6v5n Chain D Binding Site BS01

Receptor Information
>6v5n Chain D (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREA
TSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLD
YVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQH
VKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSY
GVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKC
WMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRA
LMDEEDMD
Ligand information
Ligand IDQP7
InChIInChI=1S/C25H21FN4O/c26-18-10-8-17(9-11-18)23-24(30-22(29-23)7-4-14-31)19-12-13-27-25-20(19)15-21(28-25)16-5-2-1-3-6-16/h1-3,5-6,8-13,15,31H,4,7,14H2,(H,27,28)(H,29,30)
InChIKeyHLKIWJNLTMGQET-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c5(nc(c1ccc(cc1)F)c(c4c2c(nc(c2)c3ccccc3)ncc4)n5)CCCO
CACTVS 3.385OCCCc1[nH]c(c2ccnc3[nH]c(cc23)c4ccccc4)c(n1)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc3c(ccnc3[nH]2)c4c(nc([nH]4)CCCO)c5ccc(cc5)F
FormulaC25 H21 F N4 O
Name3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol
ChEMBLCHEMBL4101719
DrugBank
ZINC
PDB chain6v5n Chain D Residue 1101 [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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PDB6v5n Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L718 V726 A743 K745 L788 I789 M790 L792 M793 P794 G796 N842 L844 D855
Binding residue
(residue number reindexed from 1)		L18 V26 A43 K45 L88 I89 M90 L92 M93 P94 G96 N142 L144 D155
Annotation score1
Binding affinityBindingDB: IC50=<0.500000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 R841 N842 D855
Catalytic site (residue number reindexed from 1) D137 R141 N142 D155
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
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Biological Process
External links
PDB RCSB:6v5n, PDBe:6v5n, PDBj:6v5n
PDBsum6v5n
PubMed32243152
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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