Structure of PDB 5uep Chain A Binding Site BS01

Receptor Information

>5uep Chain A (length=109) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SHMEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPM
DMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQD
VFEMRFAKM

Ligand information

InChI=1S/C12H15NO3/c1-3-16-12(15)11-8-5-4-6-9(14)10(8)7(2)13-11/h13H,3-6H2,1-2H3

QMQMLKBVJSOVCI-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOC(=O)c1c2c(c([nH]1)C)C(=O)CCC2
ACDLabs 12.01	c21c(c(C(OCC)=O)nc1C)CCCC2=O
CACTVS 3.385	CCOC(=O)c1[nH]c(C)c2C(=O)CCCc12

Formula

C12 H15 N O3

Name

ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate

PDB chain

5uep Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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PDB	5uep Complex structure of BRD4_BD2_A-581577
Resolution	1.77 Å
Binding residue (original residue number in PDB)	P375 F376 V380 N433
Binding residue (residue number reindexed from 1)	P27 F28 V32 N85
Annotation score	1
Binding affinity	BindingDB: Ki=25000nM

Enzymatic activity

Enzyme Commision number

External links

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

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