Structure of PDB 6zb2 Chain AAA Binding Site BS01

Receptor Information
>6zb2 Chain AAA (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKH
PMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKL
QDVFEFRYAKMPD
Ligand information
Ligand IDQD5
InChIInChI=1S/C20H20N4O3/c1-21-19(26)16-9-13(18(25)23-14-5-6-14)11-24(20(16)27)10-12-3-2-4-17-15(12)7-8-22-17/h2-4,7-9,11,14,22H,5-6,10H2,1H3,(H,21,26)(H,23,25)
InChIKeyPDCBJZVPIGAEBL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)C1=CC(=CN(C1=O)Cc2cccc3c2cc[nH]3)C(=O)NC4CC4
CACTVS 3.385CNC(=O)C1=CC(=CN(Cc2cccc3[nH]ccc23)C1=O)C(=O)NC4CC4
FormulaC20 H20 N4 O3
Name~{N}5-cyclopropyl-1-(1~{H}-indol-4-ylmethyl)-~{N}3-methyl-2-oxidanylidene-pyridine-3,5-dicarboxamide
ChEMBLCHEMBL4648431
DrugBank
ZINC
PDB chain6zb2 Chain AAA Residue 504 [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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PDB6zb2 The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
Resolution2.282 Å
Binding residue
(original residue number in PDB)		W370 P371 F372 V376 L383 N429 P430 V435 M438
Binding residue
(residue number reindexed from 1)		W28 P29 F30 V34 L41 N87 P88 V93 M96
Annotation score1
Binding affinityBindingDB: IC50=<50119nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6zb2, PDBe:6zb2, PDBj:6zb2
PDBsum6zb2
PubMed32702236
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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