Structure of PDB 5edl Chain A Binding Site BS01

Receptor Information
>5edl Chain A (length=197) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWKVKEIVIMSVISIVFAVVYLLFTHFGNVLAGMFGPIAYEPIYGIWFIV
SVIAAYMIRKPGAALVSEIIAALVECLLGNPSGPMVIVIGIVQGLGAEAV
FLATRWKAYSLPVLMLAGMGSSVASFIYDLFVSGYAAYSPGYLLIMLVIR
LISGALLAGLLGKAVSDSLAYTGVLNGMALGKELKKKRKRASEHASL
Ligand information
Ligand IDVIB
InChIInChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
InChIKeyJZRWCGZRTZMZEH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(c(cnc1C)C[n+]2c(c(sc2)CCO)C)N
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO
FormulaC12 H17 N4 O S
Name3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM;
THIAMIN;
VITAMIN B1
ChEMBLCHEMBL1547
DrugBankDB00152
ZINCZINC000000049153
PDB chain5edl Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5edl Crystal Structure of a Group I Energy Coupling Factor Vitamin Transporter S Component in Complex with Its Cognate Substrate.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Y23 Y42 Y46 W49 E77 V88 Q95 D131 S135
Binding residue
(residue number reindexed from 1)		Y21 Y40 Y44 W47 E75 V86 Q93 D129 S133
Annotation score4
Binding affinityMOAD: Kd=4.5nM
PDBbind-CN: -logKd/Ki=8.35,Kd=4.5nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0005886 plasma membrane

View graph for
Cellular Component
External links
PDB RCSB:5edl, PDBe:5edl, PDBj:5edl
PDBsum5edl
PubMed27447050
UniProtO34738|YKOE_BACSU Putative HMP/thiamine permease protein YkoE (Gene Name=ykoE)

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