Structure of PDB 2q1w Chain A Binding Site BS01

Receptor Information
>2q1w Chain A (length=300) Species: 518 (Bordetella bronchiseptica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKVFITGICGQIGSHIAELLLERGDKVVGIDNFATGRREHLKDHPNLTF
VEGSIADHALVNQLIGDLQPDAVVHTAASYKDPDDWYNDTLTNCVGGSNV
VQAAKKNNVGRFVYFQTALCYGVKPIQQPVRLDHPRNPANSSYAISKSAN
EDYLEYSGLDFVTFRLANVVGPRNVSGPLPIFFQRLSEGKKCFVTKARRD
FVFVKDLARATVRAVDGVGHGAYHFSSGTDVAIKELYDAVVEAMALPSYP
EPEIRELGPDDAPSILLDPSRTIQDFGKIEFTPLKETVAAAVAYFREYGV
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 chain2q1w Chain A Residue 501 [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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PDB2q1w Predicting protein function from structure--the roles of short-chain dehydrogenase/reductase enzymes in Bordetella O-antigen biosynthesis.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		G8 G11 Q12 I13 D32 N33 F34 A35 T36 G37 S54 I55 T76 A77 A78 Y80 T92 F115 Y143 K147 N168 V169
Binding residue
(residue number reindexed from 1)		G8 G11 Q12 I13 D32 N33 F34 A35 T36 G37 S54 I55 T76 A77 A78 Y80 T92 F115 Y143 K147 N168 V169
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S54 L60 T117 Y143 K147
Catalytic site (residue number reindexed from 1) S54 L60 T117 Y143 K147
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016740 transferase activity
Biological Process
GO:0006541 glutamine metabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2q1w, PDBe:2q1w, PDBj:2q1w
PDBsum2q1w
PubMed17950751
UniProtO87987

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