Structure of PDB 6zb1 Chain AAA Binding Site BS01

Receptor Information
>6zb1 Chain AAA (length=112) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHP
MDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQ
DVFEFRYAKMPD
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 chain6zb1 Chain AAA Residue 503 [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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PDB6zb1 The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W370 L383 Y428 N429 P430 V435
Binding residue
(residue number reindexed from 1)		W27 L40 Y85 N86 P87 V92
Annotation score1
Binding affinityBindingDB: IC50=25119nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6zb1, PDBe:6zb1, PDBj:6zb1
PDBsum6zb1
PubMed32702236
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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