Structure of PDB 5egu Chain B Binding Site BS01

Receptor Information

>5egu Chain B (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIK
TPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEA
LEKLFLQKINELPTEE

Ligand information

Ligand ID

5NQ

InChI

InChI=1S/C23H32N8O2S/c1-6-9-11-16-14(4)24-21-27-22(28-31(21)15(16)5)34-13-17-25-19-18(29(17)8-3)20(32)26-23(33)30(19)12-10-7-2/h6-13H2,1-5H3,(H,26,32,33)

InChIKey

FTDVJTZJKKOHSY-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCCCN1C(=O)NC(=O)c2n(CC)c(CSc3nn4c(C)c(CCCC)c(C)nc4n3)nc12
OpenEye OEToolkits 2.0.4	CCCCc1c(nc2nc(nn2c1C)SCc3nc4c(n3CC)C(=O)NC(=O)N4CCCC)C

Formula

C23 H32 N8 O2 S

Name

3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione

PDB chain

5egu Chain B 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	5egu Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins.
Resolution	2.21 Å
Binding residue (original residue number in PDB)	P82 F83 Q85 V87 D88 L92 L94 N140
Binding residue (residue number reindexed from 1)	P30 F31 Q33 V35 D36 L40 L42 N88
Annotation score	1
Binding affinity	MOAD: Kd=1.4uM BindingDB: IC50=5000nM,Kd=1400nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5egu, PDBe:5egu, PDBj:5egu
PDBsum	5egu
PubMed	26735842
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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