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Receptor Information

>5dcu Chain A (length=364) Species: 4058 (Catharanthus roseus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GVCKSYKSVALVVGVTGIVGSSLAEVLKLPDTPGGPWKVYGVARRPCPVW
LAKKPVEYIQCDVSNNQETISKLSPLKDITHIFYVSWIGSEDCQTNATMF
KNILNSVIPNASNLQHVCLQTGIKHYFGIFEVPHDSPFTEDLPRLNVPNF
YHDLEDILYEETGKNNLTWSVHRPALVFGFSPCSMMNIVSTLCVYATICK
HENKALVYPGSKNSWNCYADAVDADLVAEHEIWAAVDPKAKNQVLNCNNG
DVFKWKHIWKKLAEEFGIEMVGYVEGKEQVSLAELMKDKDQVWDEIVKKN
NLVPTKLKEIAAFWFADIAFCSENLISSMNKSKELGFLGFRNSMKSFVSC
IDKMRDYRFIPKAF

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

5dcu Chain A Residue 900 [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	5dcu Structural determinants of reductive terpene cyclization in iridoid biosynthesis.
Resolution	1.4 Å
Binding residue (original residue number in PDB)	G36 T38 G39 I40 A65 R66 R67 C83 D84 V85 S108 W109 M121 Q142 T143 Y178 P201 A202 V204 S211 M212 M213
Binding residue (residue number reindexed from 1)	G14 T16 G17 I18 A43 R44 R45 C61 D62 V63 S86 W87 M99 Q120 T121 Y151 P174 A175 V177 S184 M185 M186
Annotation score	4

Enzyme Commision number

1.3.1.122: (S)-8-oxocitronellyl enol synthase.

	Molecular Function
GO:0016491	oxidoreductase activity
GO:0016627	oxidoreductase activity, acting on the CH-CH group of donors
GO:0016628	oxidoreductase activity, acting on the CH-CH group of donors, NAD or NADP as acceptor
GO:0042802	identical protein binding
GO:0042803	protein homodimerization activity

	Biological Process
GO:0016099	monoterpenoid biosynthetic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol

PDB	RCSB:5dcu, PDBe:5dcu, PDBj:5dcu
PDBsum	5dcu
PubMed	26551396
UniProt	K7WDL7\|IRIS_CATRO (S)-8-oxocitronellyl enol synthase

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Structure of PDB 5dcu Chain A Binding Site BS01