Structure of PDB 1x1t Chain A Binding Site BS02

Receptor Information
>1x1t Chain A (length=236) Species: 296 (Pseudomonas fragi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLKGKVAVVTGSTSGIGLGIATALAAQGADIVLNGFGDAAEIEKVRAGLA
AQHGVKVLYDGADLSKGEAVRGLVDNAVRQMGRIDILVNNAGIQHTALIE
DFPTEKWDAILALNLSAVFHGTAAALPHMKKQGFGRIINIASAHGLVASA
NKSAYVAAKHGVVGFTKVTALETAGQGITANAICPGWVRTLLSEKQPSLQ
FVTPEQLGGTAVFLASDAAAQITGTTVSVDGGWTAR
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 chain1x1t 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

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PDB1x1t d-3-Hydroxybutyrate Dehydrogenase from Pseudomonas fragi: Molecular Cloning of the Enzyme Gene and Crystal Structure of the Enzyme
Resolution1.52 Å
Binding residue
(original residue number in PDB)		G11 T13 S14 G15 I16 G35 F36 D63 L64 N90 G92 L113 S142 Y155 K159 P185 W187 V188 T190
Binding residue
(residue number reindexed from 1)		G11 T13 S14 G15 I16 G35 F36 D63 L64 N90 G92 L113 S142 Y155 K159 P185 W187 V188 T190
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G15 N114 S142 Y155 K159
Catalytic site (residue number reindexed from 1) G15 N114 S142 Y155 K159
Enzyme Commision number 1.1.1.30: 3-hydroxybutyrate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003858 3-hydroxybutyrate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:1x1t, PDBe:1x1t, PDBj:1x1t
PDBsum1x1t
PubMed16325199
UniProtQ5KST5

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