Structure of PDB 5n17 Chain A Binding Site BS01

Receptor Information

>5n17 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]

AMGAPKPPQEPDMNNLPENPIPQHQAKFVLNTIKAVKRNREAVPFLHPVD
TVKLNVPFYYNYIPRPMDLSTIERKINLKAYEDVSQVVDDFNLMVKNCKK
FNGEAAGISKMATNIQAQFEKLMVKVPPK

Ligand information

Ligand ID

8FK

InChI

InChI=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

InChIKey

DOZUHRRHXYFZFW-HNNXBMFYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CN1C(=O)c2ccccc2Sc3cc(NC(=O)[CH]4CCCO4)ccc13
OpenEye OEToolkits 2.0.6	CN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)C4CCCO4
OpenEye OEToolkits 2.0.6	CN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)[C@@H]4CCCO4
CACTVS 3.385	CN1C(=O)c2ccccc2Sc3cc(NC(=O)[C@@H]4CCCO4)ccc13

Formula

C19 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 chain

5n17 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5n17 Selective BET bromodomain inhibition as an antifungal therapeutic strategy.
Resolution	1.6 Å
Binding residue (original residue number in PDB)	P233 F234 F290 N291 I297
Binding residue (residue number reindexed from 1)	P44 F45 F101 N102 I108
Annotation score	1
Binding affinity	MOAD: Kd=4.8uM PDBbind-CN: -logKd/Ki=5.32,Kd=4.8uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5n17, PDBe:5n17, PDBj:5n17
PDBsum	5n17
PubMed	28516956
UniProt	Q5A4W8\|BDF1_CANAL Bromodomain-containing factor 1 (Gene Name=BDF1)

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