Structure of PDB 2ag5 Chain A Binding Site BS02

Receptor Information
>2ag5 Chain A (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGRLDGKVIILTAAAQGIGQAAALAFAREGAKVIATDINESKLQELEKYP
GIQTRVLDVTKKKQIDQFANEVERLDVLFNVAGFVHHGTVLDCEEKDWDF
SMNLNVRSMYLMIKAFLPKMLAQKSGNIINMSSVASSVKGVVNRCVYSTT
KAAVIGLTKSVAADFIQQGIRCNCVCPGTVDTPSLQERIQARGNPEEARN
DFLKRQKTGRFATAEEIAMLCVYLASDESAYVTGNPVIIDGGWSLG
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 chain2ag5 Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ag5 Characterization of human DHRS6, an orphan short chain dehydrogenase/reductase enzyme: a novel, cytosolic type 2 R-beta-hydroxybutyrate dehydrogenase
Resolution1.84 Å
Binding residue
(original residue number in PDB)		Q16 G17 I18 D37 I38 D58 V59 V81 G83 L104 Y147 K151 P177 V180 T182 S184
Binding residue
(residue number reindexed from 1)		Q16 G17 I18 D37 I38 D58 V59 V81 G83 L104 Y147 K151 P177 V180 T182 S184
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S133 Y147 K151 R192
Catalytic site (residue number reindexed from 1) S133 Y147 K151 R192
Enzyme Commision number 1.1.1.-
1.1.1.104: 4-oxoproline reductase.
1.1.1.30: 3-hydroxybutyrate dehydrogenase.
Gene Ontology
Molecular Function
GO:0003858 3-hydroxybutyrate dehydrogenase activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016617 4-oxoproline reductase activity
GO:0016628 oxidoreductase activity, acting on the CH-CH group of donors, NAD or NADP as acceptor
GO:0051287 NAD binding
Biological Process
GO:0006629 lipid metabolic process
GO:0006635 fatty acid beta-oxidation
GO:0006880 intracellular sequestering of iron ion
GO:0019290 siderophore biosynthetic process
GO:0030855 epithelial cell differentiation
GO:0042168 heme metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2ag5, PDBe:2ag5, PDBj:2ag5
PDBsum2ag5
PubMed16380372
UniProtQ9BUT1|DHRS6_HUMAN Dehydrogenase/reductase SDR family member 6 (Gene Name=BDH2)

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