Structure of PDB 7nq7 Chain AAA Binding Site BS01

Receptor Information
>7nq7 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 IDUL8
InChIInChI=1S/C20H22N4O2/c1-4-21-20(25)16-10-11-19(17(12-16)18-13-24(3)23-22-18)26-14(2)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,21,25)/t14-/m0/s1
InChIKeyVZVLEUYPQRNNJB-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(=O)c1ccc(c(c1)c2cn(nn2)C)OC(C)c3ccccc3
CACTVS 3.385CCNC(=O)c1ccc(O[CH](C)c2ccccc2)c(c1)c3cn(C)nn3
CACTVS 3.385CCNC(=O)c1ccc(O[C@@H](C)c2ccccc2)c(c1)c3cn(C)nn3
OpenEye OEToolkits 2.0.7CCNC(=O)c1ccc(c(c1)c2cn(nn2)C)O[C@@H](C)c3ccccc3
FormulaC20 H22 N4 O2
Name~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-[(1~{S})-1-phenylethoxy]benzamide
ChEMBLCHEMBL4871396
DrugBank
ZINC
PDB chain7nq7 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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PDB7nq7 Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W370 L383 N429 V435
Binding residue
(residue number reindexed from 1)		W28 L41 N87 V93
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7nq7, PDBe:7nq7, PDBj:7nq7
PDBsum7nq7
PubMed33662213
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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