Structure of PDB 1gq2 Chain I Binding Site BS01

Receptor Information
>1gq2 Chain I (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 information
Ligand IDNAP
InChIInChI=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
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(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 3.341NC(=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 3.341NC(=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 1.5.0c1cc(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
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain1gq2 Chain I Residue 1581 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1gq2 Structural Studies of the Pigeon Cytosolic Nadp+ -Dependent Malic Enzyme
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R165 L167 G168 N259 T283 G311 A312 G313 E314 A315 D345 S346 K362 V392 A393 I395 L419 S420 N421 N466 N467
Binding residue
(residue number reindexed from 1)		R143 L145 G146 N237 T261 G289 A290 G291 E292 A293 D323 S324 K339 V367 A368 I370 L394 S395 N396 N441 N442
Annotation score4
Enzymatic activity
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(+)).
Gene Ontology
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1gq2, PDBe:1gq2, PDBj:1gq2
PDBsum1gq2
PubMed11790843
UniProtP40927|MAOX_COLLI NADP-dependent malic enzyme (Gene Name=ME1)

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