Structure of PDB 1sbr Chain B Binding Site BS02

Receptor Information
>1sbr Chain B (length=182) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIAGFRFSLYPMTDDFISVIKSALAATDTSKVWTKTDHISTVLRGSIDHV
FDAAKAIYLHAANSEQHIVMNGTFSIGCPGDTQGDTYLSDKRVNEDAVRG
LKAEAPCQFALYPMNEPDYMGLIMEAVDIAKAQGTFVQGVHYASELDGDA
HDVFSTLEAVFRMAEQQTNHITMTVNLSANSP
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 B Residue 504 [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 A153 S154
Binding residue
(residue number reindexed from 1)		F109 A110 L111 M120 I123 A143 S144
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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