Structure of PDB 8usu Chain B Binding Site BS01

Receptor Information
>8usu Chain B (length=313) Species: 468946 (Myrciaria dubia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLELRPLGSTGLKVSCVGFGASPLGRVFPVSEDEAVASVREAFRLGINFF
DTSPYYGGTLSEKMLGMALKASGVPRDQYVVSTKCGRYKEGFDFSAERVT
RSIDESLERLQLDYVDILQCHDIEFGSLDQIVNETIPALLKLKQTGKIRF
IGITGLPLGIFTYVLDRVPPGSVDVVLSYCHFSINDNTLEDLLPYLKSKG
VGIISASPLAMGLLTEGGPPEWHPAPPELKSACQDAAAFCQKKGKNISKL
AMQYSLTNKDISSVLVGMNSVKQVGENVAAAIELVSAGMDQEMLSEVEAI
LKPGKNLTWPSGI
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 B 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 S29 D59 Y64 K92 H129 D130 T162 Y187 A214 S215 P216 L217 M219 S256 L273 V274 G275 Q281 N285
Binding residue
(residue number reindexed from 1)		G20 S22 D51 Y56 K84 H121 D122 T154 Y179 A206 S207 P208 L209 M211 S248 L265 V266 G267 Q273 N277
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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