Structure of PDB 5uex Chain A Binding Site BS01

Receptor Information

>5uex 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

Ligand ID

89D

InChI

InChI=1S/C24H26F2N2O5S/c1-3-34(30,31)27-17-7-8-21-18(12-17)19-14-28(2)23(29)13-22(19)32-9-5-4-6-15-10-16(25)11-20(26)24(15)33-21/h7-8,10-14,27,30-31H,3-6,9H2,1-2H3

InChIKey

VWDSFGMYIKNVLS-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CCS(Nc1ccc2c(c1)C3=CN(C(=O)C=C3OCCCCc4cc(cc(c4O2)F)F)C)(O)O
ACDLabs 12.01	c1c3c(c(cc1F)F)Oc4c(C2=CN(C(C=C2OCCCC3)=O)C)cc(cc4)NS(CC)(O)O
CACTVS 3.385	CC[S](O)(O)Nc1ccc2Oc3c(F)cc(F)cc3CCCCOC4=CC(=O)N(C)C=C4c2c1

Formula

C24 H26 F2 N2 O5 S

Name

17-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}-11,13-difluoro-2-methyl-6,7,8,9-tetrahydrodibenzo[4,5:7,8][1,6]dioxacyclododecino[3,2-c]pyridin-3(2H)-one

ChEMBL

DrugBank

ZINC

PDB chain

5uex 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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Structure summary

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PDB	5uex Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
Resolution	2.29 Å
Binding residue (original residue number in PDB)	W374 P375 F376 V380 L385 N433 H437 E438 V439
Binding residue (residue number reindexed from 1)	W26 P27 F28 V32 L37 N85 H89 E90 V91
Annotation score	1
Binding affinity	MOAD: Ki=1.5nM PDBbind-CN: -logKd/Ki=8.82,Ki=1.5nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5uex, PDBe:5uex, PDBj:5uex
PDBsum	5uex
PubMed	28368119
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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