Structure of PDB 3u5k Chain D Binding Site BS01

Receptor Information
>3u5k Chain D (length=123) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNL
PDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGD
DIVLMAEALEKLFLQKINELPTE
Ligand information
Ligand ID08J
InChIInChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3
InChIKeyDDLIGBOFAVUZHB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12
ACDLabs 12.01Fc4ccccc4C2=NCc1cnc(n1c3c2cc(Cl)cc3)C
OpenEye OEToolkits 1.7.2Cc1ncc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)Cl
FormulaC18 H13 Cl F N3
Name8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;
Midazolam
ChEMBLCHEMBL655
DrugBankDB00683
ZINCZINC000095626706
PDB chain3u5k Chain D Residue 4 [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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PDB3u5k Benzodiazepines and benzotriazepines as protein interaction inhibitors targeting bromodomains of the BET family.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 L92 N140 I146 M149
Binding residue
(residue number reindexed from 1)		W37 P38 F39 L48 N96 I102 M105
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3u5k, PDBe:3u5k, PDBj:3u5k
PDBsum3u5k
PubMed22137933
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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