Structure of PDB 6p8q Chain A Binding Site BS02

Receptor Information
>6p8q Chain A (length=309) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELR
EATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCL
LDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTP
QHVKITDFGLAKLLGVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTF
GSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPK
FRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDV
VDADEYLIP
Ligand information
Ligand IDO57
InChIInChI=1S/C20H15FN2O/c21-15-10-11-17-16(12-15)20(24)23(13-14-6-2-1-3-7-14)19-9-5-4-8-18(19)22-17/h1-12,22H,13H2
InChIKeyKPJCQYLIQBFEHH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1ccc2Nc3ccccc3N(Cc4ccccc4)C(=O)c2c1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2c3ccccc3Nc4ccc(cc4C2=O)F
ACDLabs 12.01c1ccc(cc1)CN4C(c2cc(ccc2Nc3ccccc34)F)=O
FormulaC20 H15 F N2 O
Name10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
ChEMBLCHEMBL5180830
DrugBank
ZINC
PDB chain6p8q Chain A Residue 2002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p8q Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A743 K745 M766 C775 L788 M790 D855 F856 L858 L861
Binding residue
(residue number reindexed from 1)		A45 K47 M68 C77 L90 M92 D157 F158 L160 L163
Annotation score1
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:6p8q, PDBe:6p8q, PDBj:6p8q
PDBsum6p8q
PubMed31749909
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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