Structure of PDB 2g5c Chain D Binding Site BS01

Receptor Information
>2g5c Chain D (length=278) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQNVLIVGVGFMGGSFAKSLRRSGFKGKIYGYDINPESISKAVDLGIIDE
GTTSIAKVEDFSPDFVMLSSPVRTFREIAKKLSYILSEDATVTDQGSVKG
KLVYDLENILGKRFVGGHPIAGTEKSGVEYSLDNLYEGKKVILTPTKKTD
KKRLKLVKRVWEDVGGVVEYMSPELHDYVFGVVSHLPHAVAFALVDTLIH
MSTPEVDLFKYPGGGFKDFTRIAKSDPIMWRDIFLENKENVMKAIEGFEK
SLNHLKELIVREAEEELVEYLKEVKIKR
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 chain2g5c Chain D Residue 6686 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2g5c Crystal Structure of Prephenate Dehydrogenase from Aquifex aeolicus: Insights into the Catalytic Mechanism
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V38 F40 M41 Y61 D62 I63 S98 S99 P100 V101 T103 Q124 S126 G151 T152 M258
Binding residue
(residue number reindexed from 1)		V9 F11 M12 Y32 D33 I34 S69 S70 P71 V72 T74 Q95 S97 G122 T123 M229
Annotation score4
Enzymatic activity
Enzyme Commision number 1.3.1.12: prephenate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004665 prephenate dehydrogenase (NADP+) activity
GO:0008977 prephenate dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0070403 NAD+ binding
Biological Process
GO:0006571 tyrosine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2g5c, PDBe:2g5c, PDBj:2g5c
PDBsum2g5c
PubMed16513644
UniProtO67636

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