Structure of PDB 5ues Chain A Binding Site BS01

Receptor Information
>5ues 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 ID87S
InChIInChI=1S/C18H15ClN2O2/c1-11-15(18(20)22)10-16(21-11)14-4-2-3-5-17(14)23-13-8-6-12(19)7-9-13/h2-10,21H,1H3,(H2,20,22)
InChIKeyVYHWNVJEEBHTKR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2c(c(c1cc(C(N)=O)c(n1)C)ccc2)Oc3ccc(cc3)Cl
CACTVS 3.385Cc1[nH]c(cc1C(N)=O)c2ccccc2Oc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.6Cc1c(cc([nH]1)c2ccccc2Oc3ccc(cc3)Cl)C(=O)N
FormulaC18 H15 Cl N2 O2
Name5-[2-(4-chlorophenoxy)phenyl]-2-methyl-1H-pyrrole-3-carboxamide
ChEMBLCHEMBL4098863
DrugBank
ZINCZINC000226085864
PDB chain5ues Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5ues Complex structure of BRD4_BD2_A-1344772
Resolution1.62 Å
Binding residue
(original residue number in PDB)		W374 P375 V380 N433 E438
Binding residue
(residue number reindexed from 1)		W26 P27 V32 N85 E90
Annotation score1
Binding affinityBindingDB: EC50=280nM,Ki=410nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5ues, PDBe:5ues, PDBj:5ues
PDBsum5ues
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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