Structure of PDB 8i4q Chain A Binding Site BS01

Receptor Information
>8i4q Chain A (length=479) Species: 196627 (Corynebacterium glutamicum ATCC 13032) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLAQIGVVGLAVMGSNLARNFARNGNTVAVYNRSTDKTDKLIADHGSEGN
FIPSATVEEFVASLEKPRRAIIMVQAGNATDAVINQLADAMDEGDIIIDG
GNALYTDTIRREKEISARGLHFVGAGISGGEEGALNGPSIMPGGPAKSYE
SLGPLLESIAANVDGTPCVTHIGPDGAGHFVKMVHNGIEYADMQVIGEAY
HLLRYAAGMQPAEIAEVFKEWNAGDLDSYLIEITAEVLSQVDAETGKPLI
DVIVDAAGQKGTGRWTVKAALDLGIATTGIGEAVFARALSGATSQRAAAQ
GNLPAGVLTDLEALGVDKAQFVEDVRRALYASKLVAYAQGFDEIKAGSDE
NNWDVDPRDLATIWRGGCIIRAKFLNRIVEAYDANAELESLLLDPYFKSE
LGDLIDSWRRVIVTATQLGLPIPVFASSLSYYDSLRAERLPAALIQGQRD
FFGAHTYKRIDKDGSFHTEWSGDRSEVEA
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 chain8i4q Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8i4q Crystal Structures of 6-Phosphogluconate Dehydrogenase from Corynebacterium glutamicum.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M18 N37 R38 S39 K42 M78 V79 Q80 A84 N107
Binding residue
(residue number reindexed from 1)		M13 N32 R33 S34 K37 M73 V74 Q75 A79 N102
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.44: phosphogluconate dehydrogenase (NADP(+)-dependent, decarboxylating).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004616 phosphogluconate dehydrogenase (decarboxylating) activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050661 NADP binding
Biological Process
GO:0006098 pentose-phosphate shunt
GO:0009051 pentose-phosphate shunt, oxidative branch
GO:0016054 organic acid catabolic process
GO:0019521 D-gluconate metabolic process
GO:0046177 D-gluconate catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8i4q, PDBe:8i4q, PDBj:8i4q
PDBsum8i4q
PubMed37417004
UniProtQ8NQI2

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