Structure of PDB 1sbr Chain A Binding Site BS02

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 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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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)		F15 S16 L17 D45 H46 I47 S48 T49
Binding residue
(residue number reindexed from 1)		F7 S8 L9 D37 H38 I39 S40 T41
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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