Structure of PDB 5z1s Chain A Binding Site BS01

Receptor Information
>5z1s Chain A (length=133) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWP
FQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTM
FTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
Ligand information
Ligand IDEFM
InChIInChI=1S/C18H19BrN2O6S/c1-18(2)17(22)20-11-8-14(26-4)12(9-15(11)27-18)21-28(23,24)16-7-10(19)5-6-13(16)25-3/h5-9,21H,1-4H3,(H,20,22)
InChIKeyBVPMJOFBUGYDAV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2NC(=O)C(C)(C)Oc2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
ACDLabs 12.01COc2cc1NC(=O)C(Oc1cc2NS(=O)(c3cc(Br)ccc3OC)=O)(C)C
OpenEye OEToolkits 2.0.6CC1(C(=O)Nc2cc(c(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)OC)C
FormulaC18 H19 Br N2 O6 S
Name5-bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)benzene-1-sulfonamide
ChEMBLCHEMBL4283230
DrugBank
ZINC
PDB chain5z1s 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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PDB5z1s Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		W81 V87 N140 I146
Binding residue
(residue number reindexed from 1)		W49 V55 N108 I114
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.16,IC50=0.69uM
BindingDB: Kd=302nM,IC50=690nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5z1s, PDBe:5z1s, PDBj:5z1s
PDBsum5z1s
PubMed29541371
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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