Structure of PDB 5uet Chain A Binding Site BS01

Receptor Information

>5uet 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/C12H12N2O/c1-8-10(12(13)15)7-11(14-8)9-5-3-2-4-6-9/h2-7,14H,1H3,(H2,13,15)

CJXRIVBNRCQKLJ-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(cc([nH]1)c2ccccc2)C(=O)N
CACTVS 3.385	Cc1[nH]c(cc1C(N)=O)c2ccccc2
ACDLabs 12.01	c1c(cccc1)c2cc(C(=O)N)c(C)n2

Formula

C12 H12 N2 O

Name

2-methyl-5-phenyl-1H-pyrrole-3-carboxamide

PDB chain

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

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	5uet Complex structure of BRD4_BD2_A-1308586
Resolution	2.29 Å
Binding residue (original residue number in PDB)	W374 P375 F376 V380 N433
Binding residue (residue number reindexed from 1)	W26 P27 F28 V32 N85
Annotation score	1
Binding affinity	BindingDB: Ki=12000nM

Enzymatic activity

Enzyme Commision number

External links

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

[Back to BioLiP]