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Receptor Information

>3c7a Chain A (length=403) Species: 6579 (Pecten maximus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TVKVCVCGGGNGAHTLSGLAASRDGVEVRVLTLFADEAERWTKALGADEL
TVIVNEKDGTQTEVKSRPKVITKDPEIAISGADVVILTVPAFAHEGYFQA
MAPYVQDSALIVGLPSQAGFEFQCRDILGDKAAAVSMMSFETLPWACRIK
EFGRKVEVLGTKSVLAASLIKGTAKTVDPLSTLQMLHGAEPVFRLAKHFL
EMLIMSYSFVHPAILFGRWGSWDGKPVPEAPLFYQGIDQATADMLTACSN
ECKDVANAIMAACPGNDLSDVKDIYQWYLEYYHEDIQDDHDLYHAITTNK
SYKGLVHPVKAVDGGVAPDFGNRYLTEDIPMGMIVFKGVAIAAGVAIPSN
DKLIMWAQEKIGKEYLVDGALTGKDVATTRCPQRYGFNTLDAILTGKKHH
HHH

Ligand ID

NAD

InChI

InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChIKey

BAWFJGJZGIEFAR-NNYOXOHSSA-N

SMILES

Software	SMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]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)O)O)O)O)C(=O)N

Formula

C21 H27 N7 O14 P2

Name

NICOTINAMIDE-ADENINE-DINUCLEOTIDE

PDB chain

3c7a Chain A Residue 405 [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	3c7a A structural basis for substrate selectivity and stereoselectivity in octopine dehydrogenase from Pecten maximus.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	G10 G11 N12 G13 F35 E38 F93 L144
Binding residue (residue number reindexed from 1)	G9 G10 N11 G12 F34 E37 F92 L143
Annotation score	4

Catalytic site (original residue number in PDB)	H212 D329
Catalytic site (residue number reindexed from 1)	H211 D328
Enzyme Commision number	1.5.1.11: D-octopine dehydrogenase.

	Molecular Function
GO:0000166	nucleotide binding
GO:0016491	oxidoreductase activity
GO:0047830	D-octopine dehydrogenase activity

PDB	RCSB:3c7a, PDBe:3c7a, PDBj:3c7a
PDBsum	3c7a
PubMed	18599075
UniProt	Q9BHM6\|OCDH_PECMA Octopine dehydrogenase (Gene Name=odh1)

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Structure of PDB 3c7a Chain A Binding Site BS01