Structure of PDB 1sbr Chain A Binding Site BS03

Receptor Information
>1sbr Chain A (length=182) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIAGFRFSLYPMTDDFISVIKSALAATDTSKVWTKTDHISTVLRGSIDHV
FDAAKAIYLHAANSEQHIVMNGTFSIGCPGDTQGDTYLKRVNEDAVRGLK
AEAPCQFALYPMNEPDYMGLIMEAVDIAKAQGTFVQGVHYASELDGDAHD
VFSTLEAVFRMAEQQTNHITMTVNLSANSPSR
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 chain1sbr Chain A Residue 502 [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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PDB1sbr The Structure and Ligand Binding Properties of the B.subtilis YkoF Gene Product, a Member of a Novel Family of Thiamin/HMP-binding Proteins
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F119 A120 L121 M130 I133 S154
Binding residue
(residue number reindexed from 1)		F107 A108 L109 M118 I121 S142
Annotation score4
Binding affinityMOAD: Kd~10uM
PDBbind-CN: -logKd/Ki=5.00,Kd=10uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030975 thiamine binding

View graph for
Molecular Function
External links
PDB RCSB:1sbr, PDBe:1sbr, PDBj:1sbr
PDBsum1sbr
PubMed15451668
UniProtO34911|YKOF_BACSU Putative HMP/thiamine-binding protein YkoF (Gene Name=ykoF)

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