Structure of PDB 6zb0 Chain AAA Binding Site BS01

Receptor Information
>6zb0 Chain AAA (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDII
KHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMAR
KLQDVFEFRYAKMPD
Ligand information
Ligand IDQCW
InChIInChI=1S/C14H14N2O2/c1-15-13(17)12-8-5-9-16(14(12)18)10-11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,15,17)
InChIKeyFPNFBPWMDHIOEK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)C1=CC=CN(C1=O)Cc2ccccc2
CACTVS 3.385CNC(=O)C1=CC=CN(Cc2ccccc2)C1=O
FormulaC14 H14 N2 O2
Name~{N}-methyl-2-oxidanylidene-1-(phenylmethyl)pyridine-3-carboxamide
ChEMBLCHEMBL4633353
DrugBank
ZINC
PDB chain6zb0 Chain AAA Residue 502 [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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PDB6zb0 The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
Resolution1.613 Å
Binding residue
(original residue number in PDB)		W370 N429 V435
Binding residue
(residue number reindexed from 1)		W30 N89 V95
Annotation score1
Binding affinityBindingDB: IC50=15849nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6zb0, PDBe:6zb0, PDBj:6zb0
PDBsum6zb0
PubMed32702236
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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