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Receptor Information

>3baz Chain A (length=311) Species: 4142 (Coleus scutellarioides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AIGVLMMCPMSTYLEQELDKRFKLFRYWTQPAQRDFLALQAESIRAVVGN
SNAGADAELIDALPKLEIVSSFSVGLDKVDLIKCEEKGVRVTNTPDVLTD
DVADLAIGLILAVLRRICECDKYVRRGAWKFGDFKLTTKFSGKRVGIIGL
GRIGLAVAERAEAFDCPISYFSRSKKPNTNYTYYGSVVELASNSDILVVA
CPLTPETTHIINREVIDALGPKGVLINIGRGPHVDEPELVSALVEGRLGG
AGLDVFEREPEVPEKLFGLENVVLLPHVGSGTVETRKVMADLVVGNLEAH
FSGKPLLTPVV

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

3baz Chain A Residue 500 [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	3baz Structure and substrate docking of a hydroxy(phenyl)pyruvate reductase from the higher plant Coleus blumei Benth
Resolution	2.2 Å
Binding residue (original residue number in PDB)	V76 G151 L152 G153 R154 I155 S174 R175 S176 C203 P204 T209 I230 G231 R232 D256 H279 G281
Binding residue (residue number reindexed from 1)	V74 G149 L150 G151 R152 I153 S172 R173 S174 C201 P202 T207 I228 G229 R230 D254 H277 G279
Annotation score	4

Catalytic site (original residue number in PDB)	L100 R232 A253 D256 E261 H279
Catalytic site (residue number reindexed from 1)	L98 R230 A251 D254 E259 H277
Enzyme Commision number	1.1.1.237: hydroxyphenylpyruvate reductase.

	Molecular Function
GO:0000166	nucleotide binding
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:0047995	hydroxyphenylpyruvate reductase activity
GO:0051287	NAD binding

	Cellular Component
GO:0005829	cytosol

PDB	RCSB:3baz, PDBe:3baz, PDBj:3baz
PDBsum	3baz
PubMed	20445235
UniProt	Q65CJ7\|HPPR_PLESU Hydroxyphenylpyruvate reductase (Gene Name=HPPR)

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Structure of PDB 3baz Chain A Binding Site BS01