Structure of PDB 5b4u Chain A Binding Site BS01

Receptor Information
>5b4u Chain A (length=260) Species: 511 (Alcaligenes faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLKGKKAVVTGSTSGIGLAMATELAKAGADVVINGFGQPEDIERERSTLE
SKFGVKAYYLNADLSDAQATRDFIAKAAEALGGLDILVNNAGIQHTAPIE
EFPVDKWNAIIALNLSAVFHGTAAALPIMQKQGWGRIINIASAHGLVASV
NKSAYVAAKHGVVGLTKVTALENAGKGITCNAICPGWVRTPLVEKQIEAI
SQQKGIDIEAAARELLAEKQPSLQFVTPEQLGGAAVFLSSAAADQMTGTT
LSLDGGWTAR
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 chain5b4u Chain A Residue 301 [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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PDB5b4u Structural insights into the catalytic reaction trigger and inhibition of D-3-hydroxybutyrate dehydrogenase
Resolution1.45 Å
Binding residue
(original residue number in PDB)		G11 T13 S14 G15 I16 F36 A62 D63 L64 N90 A91 G92 L113 I140 S142 Y155 K159 P185 G186 W187 V188 T190 L192 V193
Binding residue
(residue number reindexed from 1)		G11 T13 S14 G15 I16 F36 A62 D63 L64 N90 A91 G92 L113 I140 S142 Y155 K159 P185 G186 W187 V188 T190 L192 V193
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G15 N114 S142 Y155 K159 I200
Catalytic site (residue number reindexed from 1) G15 N114 S142 Y155 K159 I200
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:5b4u, PDBe:5b4u, PDBj:5b4u
PDBsum5b4u
PubMed27380367
UniProtD0VWQ0

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