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Receptor Information

>2dbr Chain E (length=333) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MKPKVFITREIPEVGIKMLEDEFEVEVWGDEKEIPREILLKKVKEVDALV
TMLSERIDKEVFENAPKLRIVANYAVGYDNIDIEEATKRGIYVTNTPDVL
TDATADLAFALLLATARHVVKGDRFVRSGEWKKRGVAWHPKWFLGYDVYG
KTIGIIGLGRIGQAIAKRAKGFNMRILYYSRTRKEEVERELNAEFKPLED
LLRESDFVVLAVPLTRETYHLINEERLKLMKKTAILINIARGKVVDTNAL
VKALKEGWIAGAGLDVFEEEPYYNEELFKLDNVVLTPHIGSASFGAREGM
AELVAKNLIAFKRGEIPPTLVNREVIKIRKPGF

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

2dbr Chain E 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	2dbr Structure of archaeal glyoxylate reductase from Pyrococcus horikoshii OT3 complexed with nicotinamide adenine dinucleotide phosphate.
Resolution	2.61 Å
Binding residue (original residue number in PDB)	V76 L100 T104 G157 G159 R160 I161 Y179 S180 R181 T182 K184 V212 P213 T218 I239 R241 H288 G290
Binding residue (residue number reindexed from 1)	V76 L100 T104 G157 G159 R160 I161 Y179 S180 R181 T182 K184 V212 P213 T218 I239 R241 H288 G290
Annotation score	3

Catalytic site (original residue number in PDB)	L100 R241 D265 E270 H288
Catalytic site (residue number reindexed from 1)	L100 R241 D265 E270 H288
Enzyme Commision number	1.1.1.26: glyoxylate reductase.

	Molecular Function
GO:0016491	oxidoreductase activity
GO:0016616	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0016618	hydroxypyruvate reductase [NAD(P)H] activity
GO:0030267	glyoxylate reductase (NADPH) activity
GO:0047964	glyoxylate reductase (NADH) activity
GO:0051287	NAD binding

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol

PDB	RCSB:2dbr, PDBe:2dbr, PDBj:2dbr
PDBsum	2dbr
PubMed	17327673
UniProt	O58320\|GYAR_PYRHO Glyoxylate reductase (Gene Name=gyaR)

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Structure of PDB 2dbr Chain E Binding Site BS01