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BioLiP

Structure of PDB 5z5v Chain A Binding Site BS01

Receptor Information
>5z5v Chain A (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand ID96X
InChIInChI=1S/C15H14N4O2/c1-10(20)17-14-7-11(8-19-6-5-16-9-19)12-3-2-4-13(21)15(12)18-14/h2-7,9,21H,8H2,1H3,(H,17,18,20)
InChIKeyIZQWAALUGBLUAZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)Nc1cc(c2cccc(c2n1)O)Cn3ccnc3
ACDLabs 12.01c1ccc(c2c1c(cc(n2)NC(=O)C)Cn3cncc3)O
CACTVS 3.385CC(=O)Nc1cc(Cn2ccnc2)c3cccc(O)c3n1
FormulaC15 H14 N4 O2
NameN-{8-hydroxy-4-[(1H-imidazol-1-yl)methyl]quinolin-2-yl}acetamide
ChEMBL
DrugBank
ZINC
PDB chain5z5v Chain A Residue 201 [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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PDB5z5v Development and evaluation of a novel series of Nitroxoline-derived BET inhibitors with antitumor activity in renal cell carcinoma.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		W81 P82 V87 L94 N140 I146
Binding residue
(residue number reindexed from 1)		W39 P40 V45 L52 N98 I104
Annotation score1
Binding affinityMOAD: ic50=287nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5z5v, PDBe:5z5v, PDBj:5z5v
PDBsum5z5v
PubMed30385738
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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