Structure of PDB 3u5l Chain A Binding Site BS01

Receptor Information
>3u5l 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 ID08K
InChIInChI=1S/C17H14ClN5/c1-11-19-20-17-22(2)21-16(12-6-4-3-5-7-12)14-10-13(18)8-9-15(14)23(11)17/h3-10H,1-2H3
InChIKeyUYIVCPRWMLOCSB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc3ccc2n1c(nnc1C)N(N=C(c2c3)c4ccccc4)C
OpenEye OEToolkits 1.7.2Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl
CACTVS 3.370CN1N=C(c2ccccc2)c3cc(Cl)ccc3n4c(C)nnc14
FormulaC17 H14 Cl N5
Name8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
ChEMBLCHEMBL1958337
DrugBank
ZINCZINC000060085058
PDB chain3u5l Chain A Residue 1 [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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PDB3u5l Benzodiazepines and benzotriazepines as protein interaction inhibitors targeting bromodomains of the BET family.
Resolution1.39 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 F42 L51 N99 I105
Annotation score1
Binding affinityMOAD: Kd=0.64uM
PDBbind-CN: -logKd/Ki=6.19,Kd=0.64uM
BindingDB: Kd=640nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3u5l, PDBe:3u5l, PDBj:3u5l
PDBsum3u5l
PubMed22137933
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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