Structure of PDB 5ilg Chain A Binding Site BS02

Receptor Information
>5ilg Chain A (length=265) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHVGTSFRGKNAVVTGGAGGIGLQVSKQLLAAGAAKVAIIDLQDNLEEFV
KLRAAHPTQSVMIIKMDVANKKGVEATYEEIAKTFGNIDIVVNVAGIFND
KDVQRTLLVNLGGIINSTLSALPYMGKDNGGKGGIVVNMSSVVGLDPMFI
IPVYGATKAGIINFTRCLANEKYYQRSGIKFVTVCPGATMTDMFTNFTEK
IIFPETSDETYRILDRLNKQSAADVSRCILNVLEKDKNGAVYVIEGKRVY
PLEIKPQWTGKEQAL
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 chain5ilg Chain A Residue 302 [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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PDB5ilg Structural Insights into the Drosophila melanogaster Retinol Dehydrogenase, a Member of the Short-Chain Dehydrogenase/Reductase Family.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G12 G15 I17 D37 L38 D63 V64 V90 G92 I93 V105 M135 Y150 K154 P182 A184 T185 T187 M189 F190
Binding residue
(residue number reindexed from 1)		G16 G19 I21 D41 L42 D67 V68 V94 G96 I97 V109 M139 Y154 K158 P186 A188 T189 T191 M193 F194
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N106 S136 S137 Y150 K154
Catalytic site (residue number reindexed from 1) N110 S140 S141 Y154 K158
Enzyme Commision number 1.1.1.-
1.1.1.105: all-trans-retinol dehydrogenase (NAD(+)).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004745 all-trans-retinol dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
Biological Process
GO:0042572 retinol metabolic process
GO:0042574 retinal metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ilg, PDBe:5ilg, PDBj:5ilg
PDBsum5ilg
PubMed27809489
UniProtQ9VV42

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