Structure of PDB 5n18 Chain A Binding Site BS01

Receptor Information
>5n18 Chain A (length=106) Species: 237561 (Candida albicans SC5314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGAAELRFCNQTIKELMSKKHYNYNFPFLAPVDTVALNIPNYNEIVKQPM
DLGTIQSKLANNEYENADDFEKDVRLVFKNCYLFNPEGTDVNMMGHRLEA
VFDKKW
Ligand information
Ligand ID8HZ
InChIInChI=1S/C21H19N3O/c1-14-5-9-17(10-6-14)22-21-19(16-7-11-18(25)12-8-16)23-20-15(2)4-3-13-24(20)21/h3-13,22,25H,1-2H3
InChIKeyKPRSGDIGCGTRAS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)Nc2c(nc3n2cccc3C)c4ccc(cc4)O
CACTVS 3.385Cc1ccc(Nc2n3cccc(C)c3nc2c4ccc(O)cc4)cc1
FormulaC21 H19 N3 O
Name4-[8-methyl-3-[(4-methylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenol
ChEMBL
DrugBank
ZINCZINC000004921843
PDB chain5n18 Chain A Residue 501 [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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PDB5n18 Selective BET bromodomain inhibition as an antifungal therapeutic strategy.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		V415 L420 I422 Y425 F467 N468 V474
Binding residue
(residue number reindexed from 1)		V32 L37 I39 Y42 F84 N85 V91
Annotation score1
Binding affinityMOAD: Kd=2.1uM
PDBbind-CN: -logKd/Ki=5.68,Kd=2.1uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5n18, PDBe:5n18, PDBj:5n18
PDBsum5n18
PubMed28516956
UniProtQ5A4W8|BDF1_CANAL Bromodomain-containing factor 1 (Gene Name=BDF1)

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