Structure of PDB 2qcx Chain A Binding Site BS01

Receptor Information
>2qcx Chain A (length=222) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGMKFSEECRSAAAEWWEGSFVHPFVQGIGDGTLPIDRFKYYVLQDSYYL
THFAKVQSFGAAYAKDLYTTGRMASHAQGTYEAEMALHREFAELLEISEE
ERKAFKPSPTAYSFTSHMYRSVLSGNFAEILAALLPCYWLYYEVGEKLLH
CDPGHPIYQKWIGTYGGDWFRQQVEEQINRFDELAENSTEEVRAKMKENF
VISSYYEYQFWGMAYRKEGWSD
Ligand information
Ligand IDPF1
InChIInChI=1S/C9H14N4O2/c1-7-11-4-8(9(10)12-7)5-13(6-15)2-3-14/h4,6,14H,2-3,5H2,1H3,(H2,10,11,12)
InChIKeyPXEGMHGZZOOILN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=CN(Cc1cnc(nc1N)C)CCO
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CN(CCO)C=O
CACTVS 3.341Cc1ncc(CN(CCO)C=O)c(N)n1
FormulaC9 H14 N4 O2
NameN-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-N-(2-HYDROXYETHYL)FORMAMIDE
ChEMBL
DrugBank
ZINCZINC000016052433
PDB chain2qcx Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2qcx Mutagenesis studies on TenA: A thiamin salvage enzyme from Bacillus subtilis
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D44 Y47 L48 F51 C135 Y136 Y139 Y163 E205 F208
Binding residue
(residue number reindexed from 1)		D46 Y49 L50 F53 C137 Y138 Y141 Y165 E207 F210
Annotation score2
Enzymatic activity
Enzyme Commision number 3.5.99.2: aminopyrimidine aminohydrolase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0050334 thiaminase activity
Biological Process
GO:0006772 thiamine metabolic process
GO:0006790 sulfur compound metabolic process
GO:0009228 thiamine biosynthetic process
GO:0009229 thiamine diphosphate biosynthetic process
GO:0044281 small molecule metabolic process
GO:1901615 organic hydroxy compound metabolic process
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2qcx, PDBe:2qcx, PDBj:2qcx
PDBsum2qcx
PubMed18054064
UniProtP25052|TENA_BACSU Aminopyrimidine aminohydrolase (Gene Name=tenA)

[Back to BioLiP]