Structure of PDB 8usu Chain A Binding Site BS01

Receptor Information
>8usu Chain A (length=316) Species: 468946 (Myrciaria dubia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLELRPLGSTGLKVSCVGFGASPLGRVFGPVSEDEAVASVREAFRLGINF
FDTSPYYGGTLSEKMLGMALKASGVPRDQYVVSTKCGRYKEGFDFSAERV
TRSIDESLERLQLDYVDILQCHDIEFGSLDQIVNETIPALLKLKQTGKIR
FIGITGLPLGIFTYVLDRVPPGSVDVVLSYCHFSINDNTLEDLLPYLKSK
GVGIISASPLAMGLLTEGGPPEWHPAPPELKSACQDAAAFCQKKGKNISK
LAMQYSLTNKDISSVLVGMNSVKQVGENVAAAIELVSAGMDQEMLSEVEA
ILKPGKNLTWPSGIQQ
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 chain8usu Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8usu Structural insights into the Smirnoff-Wheeler pathway for vitamin C production in the Amazon fruit Camu-Camu.
Resolution2.97 Å
Binding residue
(original residue number in PDB)		G27 D59 Y64 Y187 S215 P216 L217 M219 S256 L273 V274 G275 E284 N285
Binding residue
(residue number reindexed from 1)		G20 D52 Y57 Y180 S208 P209 L210 M212 S249 L266 V267 G268 E277 N278
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.316: L-galactose 1-dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0010349 L-galactose dehydrogenase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0019853 L-ascorbic acid biosynthetic 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:8usu, PDBe:8usu, PDBj:8usu
PDBsum8usu
PubMed38224521
UniProtA0A8B8PVT3

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