Structure of PDB 6p1d Chain B Binding Site BS02

Receptor Information
>6p1d Chain B (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREAT
SPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDY
VREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHV
KITDFGLAKLLGVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSK
PYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRE
LIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDA
Ligand information
Ligand IDNQ1
InChIInChI=1S/C20H15FN2O/c21-15-10-11-18-19(12-15)23(13-14-6-2-1-3-7-14)20(24)16-8-4-5-9-17(16)22-18/h1-12,22H,13H2
InChIKeyNKFCUHMOEKHJLB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2c3cc(ccc3Nc4ccccc4C2=O)F
ACDLabs 12.01c32C(N(c1cc(F)ccc1Nc2cccc3)Cc4ccccc4)=O
CACTVS 3.385Fc1ccc2Nc3ccccc3C(=O)N(Cc4ccccc4)c2c1
FormulaC20 H15 F N2 O
Name10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
ChEMBLCHEMBL4520903
DrugBank
ZINC
PDB chain6p1d Chain B Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p1d Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		A743 K745 M766 C775 R776 L788 M790 D855 F856 L858 L861
Binding residue
(residue number reindexed from 1)		A42 K44 M65 C74 R75 L87 M89 D154 F155 L157 L160
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.41,IC50=39nM
BindingDB: IC50=>10000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 R841 N842 D855
Catalytic site (residue number reindexed from 1) D136 R140 N141 D154
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:6p1d, PDBe:6p1d, PDBj:6p1d
PDBsum6p1d
PubMed31749909
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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