Structure of PDB 5n17 Chain B Binding Site BS01

Receptor Information
>5n17 Chain B (length=130) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMGAPKPPQEPDMNNLPENPIPQHQAKFVLNTIKAVKRNREAVPFLHPVD
TVKLNVPFYYNYIPRPMDLSTIERKINLKAYEDVSQVVDDFNLMVKNCKK
FNGEAAGISKMATNIQAQFEKLMVKVPPKE
Ligand information
Ligand ID8FK
InChIInChI=1S/C19H18N2O3S/c1-21-14-9-8-12(20-18(22)15-6-4-10-24-15)11-17(14)25-16-7-3-2-5-13(16)19(21)23/h2-3,5,7-9,11,15H,4,6,10H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeyDOZUHRRHXYFZFW-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)c2ccccc2Sc3cc(NC(=O)[CH]4CCCO4)ccc13
OpenEye OEToolkits 2.0.6CN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)C4CCCO4
OpenEye OEToolkits 2.0.6CN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)[C@@H]4CCCO4
CACTVS 3.385CN1C(=O)c2ccccc2Sc3cc(NC(=O)[C@@H]4CCCO4)ccc13
FormulaC19 H18 N2 O3 S
Name(2~{S})-~{N}-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)oxolane-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5n17 Chain B 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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PDB5n17 Selective BET bromodomain inhibition as an antifungal therapeutic strategy.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		P233 V245 F290 N291
Binding residue
(residue number reindexed from 1)		P44 V56 F101 N102
Annotation score1
Binding affinityMOAD: Kd=4.8uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5n17, PDBe:5n17, PDBj:5n17
PDBsum5n17
PubMed28516956
UniProtQ5A4W8|BDF1_CANAL Bromodomain-containing factor 1 (Gene Name=BDF1)

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