Structure of PDB 2gm8 Chain C Binding Site BS01

Receptor Information
>2gm8 Chain C (length=215) Species: 178306 (Pyrobaculum aerophilum str. IM2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHGVTGELRRRADGIWQRILAHPFVAELYAGTLPMEKFKYYLLQDYNYL
VNFAKALSLAASRAPSVDLMKTALELAYGTVTGEMANYEALLKEVGLSLR
DAAEAEPNRVNVSYMAYLKSTCALEGFYQCMAALLPCFWSYAEIAERHGG
KLRENPVHVYKKWASVYLSPEYRGLVERLRAVLDSSGLSAEELWPYFKEA
SLYELEFWQAAYEGH
Ligand information
Ligand IDHMH
InChIInChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)
InChIKeyVUTBELPREDJDDH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(N)c(cnc1C)CO
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CO
CACTVS 3.341Cc1ncc(CO)c(N)n1
FormulaC6 H9 N3 O
Name4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE
ChEMBLCHEMBL1233354
DrugBankDB02022
ZINCZINC000000895559
PDB chain2gm8 Chain C Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2gm8 Crystal Structure of a TenA Homolog/Thi-4 Thiaminase from Pyrobaculum Aerophilum
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D43 Y46 E81 C134 Y138 E201
Binding residue
(residue number reindexed from 1)		D46 Y49 E84 C137 Y141 E204
Annotation score2
Enzymatic activity
Enzyme Commision number 2.5.1.2: thiamine pyridinylase.
Gene Ontology
Molecular Function
GO:0050334 thiaminase activity
Biological Process
GO:0006772 thiamine metabolic process
GO:0006790 sulfur compound metabolic process
GO:0044281 small molecule metabolic process
GO:1901615 organic hydroxy compound metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2gm8, PDBe:2gm8, PDBj:2gm8
PDBsum2gm8
PubMed
UniProtQ8ZZM9

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