Structure of PDB 3oa2 Chain B Binding Site BS01

Receptor Information
>3oa2 Chain B (length=311) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKNFALIGAAGYIAPRHMRAIKDTGNCLVSAYDINDSVGIIDSISPQSEF
FTEFEFFLDHASNLKRDSATALDYVSICSPNYLHYPHIAAGLRLGCDVIC
EKPLVPTPEMLDQLAVIERETDKRLYNILQLRHHQAIIALKDKVAREKSP
HKYEVDLTYITSRGNWYLKSWKGDPRKSFGVATNIGVHFYDMLHFIFGKL
QRNVVHFTSEYKTAGYLEYEQARVRWFLSVDANDLPESVKGKKPTYRSIT
VNGEEMEFDLHTTSYEEILAGRGYGIDDARHCVETVNTIRSAVIVPASDN
EGHPFVAALAR
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 chain3oa2 Chain B Residue 317 [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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PDB3oa2 Structural and Functional Studies of WlbA: A Dehydrogenase Involved in the Biosynthesis of 2,3-Diacetamido-2,3-dideoxy-d-mannuronic Acid .
Resolution1.5 Å
Binding residue
(original residue number in PDB)		G11 Y12 I13 Y32 D33 I34 C78 S79 P80 N81 L83 H84 H87 E101 K102 Q130 W171 K172
Binding residue
(residue number reindexed from 1)		G11 Y12 I13 Y32 D33 I34 C78 S79 P80 N81 L83 H84 H87 E101 K102 Q130 W171 K172
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.335: UDP-N-acetyl-2-amino-2-deoxyglucuronate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003954 NADH dehydrogenase activity
GO:0004617 phosphoglycerate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0070403 NAD+ binding
GO:0070404 NADH binding
Biological Process
GO:0000271 polysaccharide biosynthetic process
GO:0006065 UDP-glucuronate biosynthetic process
GO:0009103 lipopolysaccharide biosynthetic process
GO:0009243 O antigen biosynthetic process
GO:0051262 protein tetramerization
GO:0071555 cell wall organization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3oa2, PDBe:3oa2, PDBj:3oa2
PDBsum3oa2
PubMed20690587
UniProtG3XD23|WBPB_PSEAE UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate oxidase (Gene Name=wbpB)

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