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Receptor Information

>5ldg Chain A (length=310) Species: 34256 (Mentha x piperita) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QRYALVTGANKGIGFEICRQLAEKGIIVILTSRNEKRGLEARQKLLKELN
VSENRLVFHQLDVTDLASVAAVAVFIKSKFGKLDILVNNAGVSGVEMVGD
VSVFNEYIEADFKALQALEAGAKEEPPFKPKANGEMIEKFEGAKDCVVTN
YYGPKRLTQALIPLLQLSPSPRIVNVSSSFGSLLLLWNEWAKGVLGDEDR
LTEERVDEVVEVFLKDIKEGKLEESQWPPHFAAERVSKAALNAYTKIAAK
KYPSFRINAICPGYAKTDITFHAGPLSVAEAAQVPVKLALLPDGGPSGCF
FPRDKALALY

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

5ldg Chain A Residue 400 [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	5ldg Pinpointing a Mechanistic Switch Between Ketoreduction and "Ene" Reduction in Short-Chain Dehydrogenases/Reductases.
Resolution	1.3 Å
Binding residue (original residue number in PDB)	G12 N14 K15 G16 I17 R37 R41 D66 V67 N93 A94 G95 V96 V180 K242 P266 G267 Y268 A269 T271 I273 T274
Binding residue (residue number reindexed from 1)	G8 N10 K11 G12 I13 R33 R37 D62 V63 N89 A90 G91 V92 V176 K238 P262 G263 Y264 A265 T267 I269 T270
Annotation score	4

Enzyme Commision number

1.3.1.82: (-)-isopiperitenone reductase.

	Molecular Function
GO:0016491	oxidoreductase activity
GO:0052581	(-)-isopiperitenone reductase activity
GO:0070402	NADPH binding

	Biological Process
GO:0006720	isoprenoid metabolic process
GO:0016114	terpenoid biosynthetic process
GO:0031525	menthol biosynthetic process
GO:0042214	terpene metabolic process

	Cellular Component
GO:0005737	cytoplasm
GO:0016020	membrane

PDB	RCSB:5ldg, PDBe:5ldg, PDBj:5ldg
PDBsum	5ldg
PubMed	27411040
UniProt	Q6WAU1\|IPIPR_MENPI (-)-isopiperitenone reductase

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Structure of PDB 5ldg Chain A Binding Site BS01