Structure of PDB 6zb3 Chain AAA Binding Site BS01

Receptor Information
>6zb3 Chain AAA (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDQCZ
InChIInChI=1S/C18H19N3O3/c1-19-17(23)15-9-13(16(22)20-14-7-8-14)11-21(18(15)24)10-12-5-3-2-4-6-12/h2-6,9,11,14H,7-8,10H2,1H3,(H,19,23)(H,20,22)
InChIKeyQZZCUOVXHPAQRQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)C1=CC(=CN(Cc2ccccc2)C1=O)C(=O)NC3CC3
OpenEye OEToolkits 2.0.7CNC(=O)C1=CC(=CN(C1=O)Cc2ccccc2)C(=O)NC3CC3
FormulaC18 H19 N3 O3
Name~{N}5-cyclopropyl-~{N}3-methyl-2-oxidanylidene-1-(phenylmethyl)pyridine-3,5-dicarboxamide
ChEMBLCHEMBL4635134
DrugBank
ZINC
PDB chain6zb3 Chain AAA Residue 204 [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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PDB6zb3 The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
Resolution1.419 Å
Binding residue
(original residue number in PDB)		W81 P82 L94 Y139 N140 I146 M149
Binding residue
(residue number reindexed from 1)		W40 P41 L53 Y98 N99 I105 M108
Annotation score1
Binding affinityBindingDB: IC50=79nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6zb3, PDBe:6zb3, PDBj:6zb3
PDBsum6zb3
PubMed32702236
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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