Structure of PDB 2c54 Chain B Binding Site BS03

Receptor Information
>2c54 Chain B (length=360) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YTYKELEREQYWPSENLKISITGAGGFIASHIARRLKHEGHYVIASDWKK
NEHMTEDMFCDEFHLVDLRVMENCLKVTEGVDHVFNLAADMGGMGFIQSN
HSVIMYNNTMISFNMIEAARINGIKRFFYASSACIYPEFKQLETTNVSLK
ESDAWPAEPQDAYGLERLATEELCKHYNKDFGIECRIGRFHNIYGPFGTW
KGGREKAPAAFCRKAQTSTDRFEMWGDGLQTRSFTFIDECVEGVLRLTKS
DFREPVNIGSDEMVSMNEMAEMVLSFEEKKLPIHHIPGPEGVRGRNSDNN
LIKEKLGWAPNMRLKEGLRITYFWIKEQIEKEKAKGSDVSLYGSSKVVGT
QAPVQLGSLR
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]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)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain2c54 Chain B Residue 1375 [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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PDB2c54 Structure and function of GDP-mannose-3',5'-epimerase: an enzyme which performs three chemical reactions at the same active site.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		G37 F38 I39 D58 W59 V77 D78 L79 L98 A100 M102 I122 A141 S142 S143 Y174 R178 F201 N203 I204 K217
Binding residue
(residue number reindexed from 1)		G26 F27 I28 D47 W48 V66 D67 L68 L87 A89 M91 I111 A130 S131 S132 Y163 R167 F190 N192 I193 K206
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S143 A144 C145 Y174 R178 K217
Catalytic site (residue number reindexed from 1) S132 A133 C134 Y163 R167 K206
Enzyme Commision number 5.1.3.18: GDP-mannose 3,5-epimerase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016853 isomerase activity
GO:0047918 GDP-mannose 3,5-epimerase activity
GO:0051287 NAD binding
Biological Process
GO:0019853 L-ascorbic acid biosynthetic process
Cellular Component
GO:0005829 cytosol
GO:0009536 plastid

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2c54, PDBe:2c54, PDBj:2c54
PDBsum2c54
PubMed16366586
UniProtQ93VR3|GME_ARATH GDP-mannose 3,5-epimerase (Gene Name=At5g28840)

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