Structure of PDB 3rfx Chain A Binding Site BS01

Receptor Information
>3rfx Chain A (length=265) Species: 176299 (Agrobacterium fabrum str. C58) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMKRLLVTGAAGQLGRVMRERLAPMAEILRLADLSPLDPAGPNEECVQCD
LADANAVNAMVAGCDGIVHLGGISVEKPFEQILQGNIIGLYNLYEAARAH
GQPRIVFASSNHTIGYYPQTERLGPDVPARPDGLAGVSKCFGENLARMYF
DKFGQETALVRIGSCTPEPNNYRMLSTWFSHDDFVSLIEAVFRAPVLGCP
VVWGASANDAGWWDNSHLGFLGWKPKDNAEAFRRHITETTPPPDPNDALV
RFQGGTFVDNPIFKQ
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 chain3rfx Chain A Residue 400 [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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PDB3rfx Crystal Structure of Uronate Dehydrogenase from Agrobacterium tumefaciens.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G10 G13 Q14 L15 D34 L35 D51 L52 G73 S75
Binding residue
(residue number reindexed from 1)		G9 G12 Q13 L14 D33 L34 D50 L51 G72 S74
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.203: uronate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0050388 uronate dehydrogenase activity

View graph for
Molecular Function
External links
PDB RCSB:3rfx, PDBe:3rfx, PDBj:3rfx
PDBsum3rfx
PubMed21676870
UniProtQ7CRQ0|URODH_AGRFC Uronate dehydrogenase (Gene Name=udh)

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