Structure of PDB 6v5n Chain B Binding Site BS01

Receptor Information
>6v5n Chain B (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRE
ATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGLAKLLKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFG
SKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKF
RELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMD
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 B 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 Q791 L792 M793 G796 N842 L844 D855
Binding residue
(residue number reindexed from 1)		L19 V27 A44 K46 L89 I90 M91 Q92 L93 M94 G97 N143 L145 D156
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) D138 R142 N143 D156
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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