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Receptor Information

>5fff Chain A (length=257) Species: 39639 (Narcissus pseudonarcissus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MSLEKRWSLEGTTALVTGGTKGIGHAIVEELVGFGARVYTCSRNEAELRK
CLQEWENLKYDVTGSVCDVSSRTEREKLAEEVSSVFNGKLNILINNAGGY
VNKPIDGFTAEDFSFLVAVNLESAFHLCQLAHPMLKASGTGSIVHISSCC
AQIAIPGHSIYSSTKGAINQLTRNLACEWAKDNIRTNSIAPGAIRTPGTE
SFVIDKDALDREVSRVPFGRIGEPEEVASLAAFLCMPSASYITGQVICVD
GGRTING

Ligand ID

NAP

InChI

InChI=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

InChIKey

XJLXINKUBYWONI-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(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 3.341	NC(=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 3.341	NC(=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 1.5.0	c1cc(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

Formula

C21 H28 N7 O17 P3

Name

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE

PDB chain

5fff Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5fff Identification of a Noroxomaritidine Reductase with Amaryllidaceae Alkaloid Biosynthesis Related Activities.
Resolution	1.501 Å
Binding residue (original residue number in PDB)	G32 T34 G36 I37 R57 C81 D82 V83 N110 I160 Y175 K179 P205 A207 I208 T210 G212 T213
Binding residue (residue number reindexed from 1)	G18 T20 G22 I23 R43 C67 D68 V69 N96 I146 Y161 K165 P191 A193 I194 T196 G198 T199
Annotation score	4

Catalytic site (original residue number in PDB)	K220
Catalytic site (residue number reindexed from 1)	K206
Enzyme Commision number	1.1.1.-

	Molecular Function
GO:0000166	nucleotide binding
GO:0016491	oxidoreductase activity

	Biological Process
GO:0009820	alkaloid metabolic process

PDB	RCSB:5fff, PDBe:5fff, PDBj:5fff
PDBsum	5fff
PubMed	27252378
UniProt	A0A1A9TAK5\|NR_NARPS Noroxomaritidine/norcraugsodine reductase (Gene Name=NR)

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Structure of PDB 5fff Chain A Binding Site BS01