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Receptor Information

>5cob Chain D (length=365) Species: 4058 (Catharanthus roseus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MAKSYKSVALVVGVTGIVGSSLAEVLKLPDTPGGPWKVYGVARRPCPVWL
AKKPVEYIQCDVSDNQETISKLSPLKDITHIFYVSWIGSEDCQTNATMFK
NILNSVIPNASNLQHVCLQTGIKHYFGIFEEGSKVVPHDSPFTEDLPRLN
VPNFYHDLEDILYEETGKNNLTWSVHRPALVFGFSPCSMMNIVSTLCVYA
TICKHENKALVYPGSKNSWNCYADAVDADLVAEHEIWAAVDPKAKNQVLN
CNNGDVFKWKHIWKKLAEEFGIEMVGYVEGKEQVSLAELMKDKDQVWDEI
VKKNNLVPTKLKEIAAFWFADIAFCSENLISSMNKSKELGFLGFRNSMKS
FVSCIDKMRDYRFIP

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

5cob Chain D Residue 1001 [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	5cob Structure of iridoid synthase in complex with NADP(+)/8-oxogeranial reveals the structural basis of its substrate specificity.
Resolution	2.65 Å
Binding residue (original residue number in PDB)	G36 T38 G39 I40 A65 R66 R67 C83 D84 V85 V107 S108 W109 Q142 T143 Y178 P201 A202 V204 S211 M212 M213
Binding residue (residue number reindexed from 1)	G13 T15 G16 I17 A42 R43 R44 C60 D61 V62 V84 S85 W86 Q119 T120 Y155 P178 A179 V181 S188 M189 M190
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:5cob, PDBe:5cob, PDBj:5cob
PDBsum	5cob
PubMed	26868105
UniProt	K7WDL7\|IRIS_CATRO (S)-8-oxocitronellyl enol synthase

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Structure of PDB 5cob Chain D Binding Site BS01