Structure of PDB 5y93 Chain A Binding Site BS01

Receptor Information

>5y93 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 ID

8Q9

InChI

InChI=1S/C23H27BrN4O7S/c1-15-17-12-18(27-36(30,31)22-11-16(24)3-4-19(22)32-2)21(13-20(17)35-26-15)34-14-23(29)25-5-6-28-7-9-33-10-8-28/h3-4,11-13,27H,5-10,14H2,1-2H3,(H,25,29)

InChIKey

BONQAYQBVVFMQB-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2OCC(=O)NCCN4CCOCC4
OpenEye OEToolkits 2.0.6	Cc1c2cc(c(cc2on1)OCC(=O)NCCN3CCOCC3)NS(=O)(=O)c4cc(ccc4OC)Br

Formula

C23 H27 Br N4 O7 S

Name

2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-N-(2-morpholin-4-ylethyl)ethanamide

PDB chain

5y93 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5y93 Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC)
Resolution	1.62 Å
Binding residue (original residue number in PDB)	W81 L94 N140 I146 M149
Binding residue (residue number reindexed from 1)	W49 L62 N108 I114 M117
Annotation score	1
Binding affinity	MOAD: ic50=2.27uM PDBbind-CN: -logKd/Ki=5.64,IC50=2.27uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5y93, PDBe:5y93, PDBj:5y93
PDBsum	5y93
PubMed	29566488
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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