Structure of PDB 5ula Chain A Binding Site BS01

Receptor Information
>5ula Chain A (length=119) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLN
LPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPG
DDIVLMAEALEKLFLQKIN
Ligand information
Ligand ID5MJ
InChIInChI=1S/C20H19ClN2O3/c1-12-17(9-10-19(12)24)23-18-8-3-13(11-16(18)21)20(25)22-14-4-6-15(26-2)7-5-14/h3-8,11,23H,9-10H2,1-2H3,(H,22,25)
InChIKeyVZTVTSICPINUNG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1=C(CCC1=O)Nc2ccc(cc2Cl)C(=O)Nc3ccc(cc3)OC
CACTVS 3.385COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1
FormulaC20 H19 Cl N2 O3
Name3-chloranyl-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]benzamide
ChEMBLCHEMBL5194033
DrugBank
ZINC
PDB chain5ula 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

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PDB5ula BET N-terminal bromodomain inhibition selectively blocks Th17 cell differentiation and ameliorates colitis in mice.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		W81 P82 V87 L92 I146
Binding residue
(residue number reindexed from 1)		W38 P39 V44 L49 I103
Annotation score1
Binding affinityMOAD: Ki=77nM
PDBbind-CN: -logKd/Ki=7.11,Ki=77nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5ula, PDBe:5ula, PDBj:5ula
PDBsum5ula
PubMed28265070
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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