Structure of PDB 5z1t Chain A Binding Site BS01

Receptor Information
>5z1t Chain A (length=135) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWP
FQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTM
FTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE
Ligand information
Ligand IDEFN
InChIInChI=1S/C17H17BrN2O6S/c1-17(2)16(22)19-11-7-12(21)10(8-14(11)26-17)20-27(23,24)15-6-9(18)4-5-13(15)25-3/h4-8,20-21H,1-3H3,(H,19,22)
InChIKeyIYRFDVHTCZXWCB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3OC(C)(C)C(=O)Nc3cc2O
OpenEye OEToolkits 2.0.6CC1(C(=O)Nc2cc(c(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)O)C
ACDLabs 12.01COc1c(cc(cc1)Br)S(Nc3cc2OC(C)(C)C(=O)Nc2cc3O)(=O)=O
FormulaC17 H17 Br N2 O6 S
Name5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide
ChEMBLCHEMBL4287753
DrugBank
ZINC
PDB chain5z1t 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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PDB5z1t Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer.
Resolution1.42 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=6.20,IC50=0.63uM
BindingDB: Kd=498nM,IC50=630nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5z1t, PDBe:5z1t, PDBj:5z1t
PDBsum5z1t
PubMed29541371
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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