Structure of PDB 5n16 Chain A Binding Site BS02

Receptor Information
>5n16 Chain A (length=129) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAPKPPQEPDMNNLPENPIPQHQAKFVLNTIKAVKRNREAVPFLHPVDTV
KLNVPFYYNYIPRPMDLSTIERKINLKAYEDVSQVVDDFNLMVKNCKKFN
GEAAGISKMATNIQAQFEKLMVKVPPKEL
Ligand information
Ligand ID8FN
InChIInChI=1S/C22H15N5O2S/c28-22-15-3-1-2-4-18(15)30-19-11-13(5-8-17(19)27(22)14-6-7-14)20-25-21(29-26-20)16-12-23-9-10-24-16/h1-5,8-12,14H,6-7H2
InChIKeyASTXHKRSUWDWQE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1N(C2CC2)c3ccc(cc3Sc4ccccc14)c5noc(n5)c6cnccn6
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)N(c3ccc(cc3S2)c4nc(on4)c5cnccn5)C6CC6
FormulaC22 H15 N5 O2 S
Name5-cyclopropyl-2-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one
ChEMBL
DrugBank
ZINCZINC000035453841
PDB chain5n16 Chain A Residue 404 [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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PDB5n16 Selective BET bromodomain inhibition as an antifungal therapeutic strategy.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		D239 K242 L243
Binding residue
(residue number reindexed from 1)		D48 K51 L52
Annotation score1
Binding affinityMOAD: Kd=5uM
PDBbind-CN: -logKd/Ki=5.30,Kd=5uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5n16, PDBe:5n16, PDBj:5n16
PDBsum5n16
PubMed28516956
UniProtQ5A4W8|BDF1_CANAL Bromodomain-containing factor 1 (Gene Name=BDF1)

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