Structure of PDB 5z1r Chain A Binding Site BS01

Receptor Information
>5z1r Chain A (length=134) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWP
FQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTM
FTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand IDEFL
InChIInChI=1S/C17H17BrN2O5S/c1-17(2)16(21)19-12-6-5-11(9-14(12)25-17)20-26(22,23)15-8-10(18)4-7-13(15)24-3/h4-9,20H,1-3H3,(H,19,21)
InChIKeyDZFJGVOWLQYSOW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(C(=O)Nc2ccc(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)C
ACDLabs 12.01COc1c(cc(cc1)Br)S(Nc3cc2OC(C)(C)C(=O)Nc2cc3)(=O)=O
CACTVS 3.385COc1ccc(Br)cc1[S](=O)(=O)Nc2ccc3NC(=O)C(C)(C)Oc3c2
FormulaC17 H17 Br N2 O5 S
Name5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide
ChEMBLCHEMBL4288985
DrugBank
ZINC
PDB chain5z1r 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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PDB5z1r Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		W81 V87 L94 N140 I146
Binding residue
(residue number reindexed from 1)		W49 V55 L62 N108 I114
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.70,IC50=1.99uM
BindingDB: IC50=1990nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5z1r, PDBe:5z1r, PDBj:5z1r
PDBsum5z1r
PubMed29541371
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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