Structure of PDB 5ff9 Chain A Binding Site BS01

Receptor Information
>5ff9 Chain A (length=246) Species: 39639 (Narcissus pseudonarcissus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLEKRWSLEGTTALVTGGTKGIGHAIVEELVGFGARVYTCSRNEAELRKC
LQEWENLKYDVTGSVCDVSSRTEREKLAEEVSSVFNGKLNILINNAGGYV
NKPIDGFTAEDFSFLVAVNLESAFHLCQLAHPMLKASGTGSIVHISSCCA
QIAIPGHSIYSSTKGAINQLTRNLACEWAKDNIRTNSIAPGAIRTPGTDR
EVSRVPFGRIGEPEEVASLAAFLCMPSASYITGQVICVDGGRTING
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain5ff9 Chain A Residue 301 [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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PDB5ff9 Identification of a Noroxomaritidine Reductase with Amaryllidaceae Alkaloid Biosynthesis Related Activities.
Resolution1.814 Å
Binding residue
(original residue number in PDB)		G32 T34 I37 S56 R57 N58 C81 D82 V83 N110 I160 S162 Y175 K179 G206 I208 T210 G212 T213
Binding residue
(residue number reindexed from 1)		G17 T19 I22 S41 R42 N43 C66 D67 V68 N95 I145 S147 Y160 K164 G191 I193 T195 G197 T198
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
Biological Process
GO:0009820 alkaloid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ff9, PDBe:5ff9, PDBj:5ff9
PDBsum5ff9
PubMed27252378
UniProtA0A1A9TAK5|NR_NARPS Noroxomaritidine/norcraugsodine reductase (Gene Name=NR)

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