Structure of PDB 5d3t Chain A Binding Site BS01

Receptor Information
>5d3t Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand ID56Y
InChIInChI=1S/C19H23N3O3/c1-5-15-16(12(3)23)11(2)21-17(15)19(25)22(4)10-13-7-6-8-14(9-13)18(20)24/h6-9,21H,5,10H2,1-4H3,(H2,20,24)
InChIKeyFETDKYPMSNKFSJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)N(C)Cc2cccc(c2)C(N)=O
ACDLabs 12.01CCc1c(C(C)=O)c(C)nc1C(=O)N(Cc2cccc(C(=O)N)c2)C
OpenEye OEToolkits 1.9.2CCc1c(c([nH]c1C(=O)N(C)Cc2cccc(c2)C(=O)N)C)C(=O)C
FormulaC19 H23 N3 O3
Name4-acetyl-N-(3-carbamoylbenzyl)-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide
ChEMBLCHEMBL3785707
DrugBank
ZINCZINC000263620408
PDB chain5d3t Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure 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]
PDB5d3t 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
Resolution1.93 Å
Binding residue
(original residue number in PDB)		P82 V87 K91 L92 Y139 N140 I146
Binding residue
(residue number reindexed from 1)		P41 V46 K50 L51 Y98 N99 I105
Annotation score1
Binding affinityMOAD: Kd=12uM
PDBbind-CN: -logKd/Ki=4.92,Kd=12uM
BindingDB: Kd=12000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5d3t, PDBe:5d3t, PDBj:5d3t
PDBsum5d3t
PubMed26731611
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]