Structure of PDB 5n16 Chain A Binding Site BS01

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 401 [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)		P233 F234 V238 C287 F290 N291 I297
Binding residue
(residue number reindexed from 1)		P42 F43 V47 C96 F99 N100 I106
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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