Structure of PDB 3myu Chain A Binding Site BS01

Receptor Information
>3myu Chain A (length=333) Species: 2097 (Mycoplasmoides genitalium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTLIFNISLDHNADTSIEKFFTVFSKKLSGKLNKKINVNFNIVDDSFTKI
NNIQANKADFAFVNSQAIASNNWFGYTPLIQTLTTAFKEDLELDYYEDGN
LQKKAEKTNLLFLSPPYKEWDDIKQKWTGNRYDFLYEPSKLVSFYRSMIL
ITGSASEITAIKKAWNEKNWNQFMKFGIGHGQTNSASRFELPDLLFRKHF
AKNYPGLQNAINSDPDKFAVVRGREIGINKNIKIVFDDANSFSWTQNIKR
PFYTPIDPNDRLEILTYSDPLLYDIGIVSNNLSRIYQKAIGEIFIELAQS
SEDLYGPSIGYNGYKMINDFEKEVVEIIEKTYG
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 chain3myu Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3myu Insights into Mycoplasma genitalium metabolism revealed by the structure of MG289, an extracytoplasmic thiamine binding lipoprotein.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Y176 W275 Y307 D308 I343 G344
Binding residue
(residue number reindexed from 1)		Y145 W244 Y273 D274 I309 G310
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0005886 plasma membrane

View graph for
Cellular Component
External links
PDB RCSB:3myu, PDBe:3myu, PDBj:3myu
PDBsum3myu
PubMed21117240
UniProtQ49410|P37_MYCGE High affinity transport system protein p37 (Gene Name=p37)

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