Structure of PDB 1jqa Chain A Binding Site BS03

Receptor Information
>1jqa Chain A (length=361) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AERVFISPAKYVQGKNVITKIANYLEGIGNKTVVIADEIVWKIAGHTIVN
ELKKGNIAAEEVVFSGEASRNEVERIANIARKAEAAIVIGVGGGKTLDTA
KAVADELDAYIVIVPTAASTDAPTSALSVIYVFESYRFYKKNPDLVLVDT
KIIANAPPRLLASGIADALATWVEARSVIKSGGKTMAGGIPTIAAEAIAE
KCEQTLFKYGKLAYESVKAKVVTPALEAVVEANTLLSGLGFESGGLAAAH
AIHNGFTALEGEIHHLTHGEKVAFGTLVQLALEEHSQQEIERYIELYLCL
DLPVTLEDIKLKDASREDILKVAKAATAEGETIHNAFNVTADDVADAIFA
ADQYAKAYKEK
Ligand information
Ligand IDGOL
InChIInChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
InChIKeyPEDCQBHIVMGVHV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(CO)O)O
ACDLabs 12.01
CACTVS 3.370		OCC(O)CO
FormulaC3 H8 O3
NameGLYCEROL;
GLYCERIN;
PROPANE-1,2,3-TRIOL
ChEMBLCHEMBL692
DrugBankDB09462
ZINCZINC000000895048
PDB chain1jqa Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jqa Glycerol dehydrogenase. structure, specificity, and mechanism of a family III polyol dehydrogenase.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		D123 D173 F247 H256 H274
Binding residue
(residue number reindexed from 1)		D121 D167 F241 H250 H268
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D173 H256 H259 H274
Catalytic site (residue number reindexed from 1) D167 H250 H253 H268
Enzyme Commision number 1.1.1.6: glycerol dehydrogenase.
Gene Ontology
Molecular Function
GO:0008888 glycerol dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0046872 metal ion binding
Biological Process
GO:0006071 glycerol metabolic process
GO:0019588 anaerobic glycerol catabolic 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:1jqa, PDBe:1jqa, PDBj:1jqa
PDBsum1jqa
PubMed11566129
UniProtP32816|GLDA_GEOSE Glycerol dehydrogenase (Gene Name=gldA)

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