Structure of PDB 2cdc Chain B Binding Site BS01

Receptor Information
>2cdc Chain B (length=359) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGADREIVNGKL
GKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFC
ETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEK
SIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEV
WMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGAD
VNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVN
GQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHG
EIKIRILWE
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 chain2cdc Chain B Residue 1368 [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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PDB2cdc The structural basis of substrate promiscuity in glucose dehydrogenase from the hyperthermophilic archaeon Sulfolobus solfataricus.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		G188 T189 P191 I192 N211 R212 R213 T254 F277 G278 F279 V306 K354
Binding residue
(residue number reindexed from 1)		G181 T182 P184 I185 N204 R205 R206 T247 F270 G271 F272 V299 K347
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.120: galactose 1-dehydrogenase (NADP(+)).
1.1.1.359: aldose 1-dehydrogenase [NAD(P)(+)].
1.1.1.47: glucose 1-dehydrogenase [NAD(P)(+)].
1.1.1.48: D-galactose 1-dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005534 galactose binding
GO:0005536 D-glucose binding
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0019151 galactose 1-dehydrogenase activity
GO:0033222 xylose binding
GO:0046872 metal ion binding
GO:0047640 aldose 1-dehydrogenase activity
GO:0047910 galactose 1-dehydrogenase (NADP+) activity
GO:0047934 glucose 1-dehydrogenase (NAD+) activity
GO:0047935 glucose 1-dehydrogenase (NADP+) activity
GO:0047936 glucose 1-dehydrogenase [NAD(P)+] activity
GO:0070401 NADP+ binding
GO:0070403 NAD+ binding
Biological Process
GO:0019595 non-phosphorylated glucose catabolic process
GO:0033498 galactose catabolic process via D-galactonate
GO:0051262 protein tetramerization

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2cdc, PDBe:2cdc, PDBj:2cdc
PDBsum2cdc
PubMed16556607
UniProtO93715|GLCDH_SACSO Glucose 1-dehydrogenase (Gene Name=gdh)

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