BioLiP

Receptor Information

>1gq2 Chain P (length=555) Species: 8932 (Columba livia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KKGYEVLRDPHLNKGMAFTLEERQQLNIHGLLPPCFLGQDAQVYSILKNF
ERLTSDLDRYILLMSLQDRNEKLFYKVLTSDIERFMPIVYTPTVGLACQH
YGLAFRRPRGLFITIHDRGHIATMLQSWPESVIKAIVVTDGERILGLGDL
GCYGMGIPVGKLALYTACGGVKPHQCLPVMLDVGTDNETLLKDPLYIGLR
HKRIRGQAYDDLLDEFMEAVTSRYGMNCLIQFEDFANANAFRLLHKYRNK
YCTFNDDIQGTASVAVAGLLAALRITKNRLSDHTVLFQGAGEAALGIANL
IVMAMQKEGVSKEEAIKRIWMVDSKGLIVKGRASLTPEKEHFAHEHCEMK
NLEDIVKDIKPTVLIGVAAIGGAFTQQILQDMAAFNKRPIIFALSNPTSK
AECTAEQLYKYTEGRGIFASGSPFDPVTLPSGQTLYPGQGNNSYVFPGVA
LGVISCGLKHIGDDVFLTTAEVIAQEVSEENLQEGRLYPPLVTIQQVSLK
IAVRIAKEAYRNNTASTYPQPEDLEAFIRSQVYSTDYNCFVADSYTWPEE
AMKVK

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

1gq2 Chain P Residue 1581 [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	1gq2 Structural Studies of the Pigeon Cytosolic Nadp+ -Dependent Malic Enzyme
Resolution	2.5 Å
Binding residue (original residue number in PDB)	R165 L167 G168 N259 D279 T283 Q310 G311 A312 G313 E314 A315 D345 S346 K362 V392 A393 L419 N421 N466 N467
Binding residue (residue number reindexed from 1)	R143 L145 G146 N237 D257 T261 Q288 G289 A290 G291 E292 A293 D323 S324 K339 V367 A368 L394 N396 N441 N442
Annotation score	4

Catalytic site (original residue number in PDB)	Y112 R165 K183 E255 D256 D278 D279 N421
Catalytic site (residue number reindexed from 1)	Y90 R143 K161 E233 D234 D256 D257 N396
Enzyme Commision number	1.1.1.40: malate dehydrogenase (oxaloacetate-decarboxylating) (NADP(+)).

	Molecular Function
GO:0004470	malic enzyme activity
GO:0004473	malate dehydrogenase (decarboxylating) (NADP+) activity
GO:0008948	oxaloacetate decarboxylase activity
GO:0016491	oxidoreductase activity
GO:0016616	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872	metal ion binding
GO:0051287	NAD binding

	Biological Process
GO:0006090	pyruvate metabolic process
GO:0006108	malate metabolic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005739	mitochondrion

PDB	RCSB:1gq2, PDBe:1gq2, PDBj:1gq2
PDBsum	1gq2
PubMed	11790843
UniProt	P40927\|MAOX_COLLI NADP-dependent malic enzyme (Gene Name=ME1)

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Structure of PDB 1gq2 Chain P Binding Site BS01