Structure of PDB 1jq5 Chain A Binding Site BS03

Receptor Information
>1jq5 Chain A (length=366) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAERVFISPAKYVQGKNVITKIANYLEGIGNKTVVIADEIVWKIAGHTIV
NELKKGNIAAEEVVFSGEASRNEVERIANIARKAEAAIVIGVGGGKTLDT
AKAVADELDAYIVIVPTAASTDAPTSALSVIYSDDGVFESYRFYKKNPDL
VLVDTKIIANAPPRLLASGIADALATWVEARSVIKSGGKTMAGGIPTIAA
EAIAEKCEQTLFKYGKLAYESVKAKVVTPALEAVVEANTLLSGLGFESGG
LAAAHAIHNGFTALEGEIHHLTHGEKVAFGTLVQLALEEHSQQEIERYIE
LYLCLDLPVTLEDIKLKDASREDILKVAKAATAEGETIHNAFNVTADDVA
DAIFAADQYAKAYKEK
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1jq5 Chain A Residue 401 [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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PDB1jq5 Glycerol dehydrogenase. structure, specificity, and mechanism of a family III polyol dehydrogenase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D39 I45 G95 G96 K97 D100 T118 S121 T122 D123 A124 S127 L129 V131 Y133 A162 P163 H274
Binding residue
(residue number reindexed from 1)		D38 I44 G94 G95 K96 D99 T117 S120 T121 D122 A123 S126 L128 V130 Y132 A161 P162 H273
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D173 H256 H259 H274
Catalytic site (residue number reindexed from 1) D172 H255 H258 H273
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:1jq5, PDBe:1jq5, PDBj:1jq5
PDBsum1jq5
PubMed11566129
UniProtP32816|GLDA_GEOSE Glycerol dehydrogenase (Gene Name=gldA)

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