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Receptor Information

>1civ Chain A (length=374) Species: 4224 (Flaveria bidentis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LPAKQKPECFGVFCLTYDLKAEEETKSWKKIINVAVSGAAGMISNHLLFK
LASGEVFGPDQPISLKLLGSERSFAALEGVAMELEDSLYPLLRQVSIGID
PYEIFQDAEWALLIGAKPRGPGMERADLLDINGQIFAEQGKALNAVASPN
VKVMVVGNPCNTNALICLKNAPNIPPKNFHALTRLDENRAKCQLALKAGV
FYDKVSNVTIWGNHSTTQVPDFLNAKIHGIPVTEVIRDRKWLEDEFTNMV
QTRGGVLIKKWGRSSAASTAVSIVDAIRSLVTPTPEGDWFSTGVYTNGNP
YGIAEDIVFSMPCRSKGDGDYEFVKDVIFDDYLSKKIKKSEDELLAEKKC
VAHLTGEGIAVCDLPEDTMLPGEM

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

1civ Chain A Residue 386 [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	1civ Chloroplast NADP-malate dehydrogenase: structural basis of light-dependent regulation of activity by thiol oxidation and reduction.
Resolution	2.8 Å
Binding residue (original residue number in PDB)	G49 A51 G52 M53 I54 G80 S81 S84 A127 V167 G168 N169 H225 E384 M385
Binding residue (residue number reindexed from 1)	G38 A40 G41 M42 I43 G69 S70 S73 A116 V156 G157 N158 H214 E373 M374
Annotation score	4

Catalytic site (original residue number in PDB)	D197 H225
Catalytic site (residue number reindexed from 1)	D186 H214
Enzyme Commision number	1.1.1.82: malate dehydrogenase (NADP(+)).

	Molecular Function
GO:0003824	catalytic activity
GO:0016491	oxidoreductase activity
GO:0016615	malate dehydrogenase activity
GO:0016616	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046554	L-malate dehydrogenase (NADP+) activity

	Biological Process
GO:0006108	malate metabolic process
GO:0019752	carboxylic acid metabolic process

PDB	RCSB:1civ, PDBe:1civ, PDBj:1civ
PDBsum	1civ
PubMed	10196131
UniProt	P46489\|MDHP_FLABI Malate dehydrogenase [NADP], chloroplastic

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Structure of PDB 1civ Chain A Binding Site BS01