show Molecular dynamics simulations suggest ligands binding to nicotinamidase/pyrazinamidase
Zhang, J.L.; Zheng, Q.C.; Li, Z.Q.; Zhang, H.X.; PLoS ONE 7, e39546 (2012)
Data extracted from this reference:
Crystallization (Commentary)
EC Number
Crystallization
Organism
3.5.1.B15
crystal structure (PDB ID 2WT9) analysis, and modeling of substrate binding and unbinding, overview
Acinetobacter baumannii
3.5.1.19
crystal structure (PDB ID 2WT9) analysis, and modeling of substrate binding and unbinding, overview
Acinetobacter baumannii
3.5.1.19
crystal structure (PDB ID 3O94) analysis, and modeling of substrate binding and unbinding, overview
Streptococcus pneumoniae
Natural Substrates/ Products (Substrates)
EC Number
Natural Substrates
Organism
Commentary (Nat. Sub.)
Natural Products
Commentary (Nat. Pro.)
Organism (Nat. Pro.)
Reversibility
3.5.1.B15
nicotinamide + H2O
Acinetobacter baumannii
-
nicotinate + NH3
-
-
?
3.5.1.B15
pyrazinamide + H2O
Acinetobacter baumannii
-
pyrazinoic acid + NH3
-
-
?
3.5.1.19
nicotinamide + H2O
Streptococcus pneumoniae
-
nicotinate + NH3
-
-
?
3.5.1.19
nicotinamide + H2O
Acinetobacter baumannii
-
nicotinate + NH3
-
-
?
3.5.1.19
pyrazinamide + H2O
Streptococcus pneumoniae
-
pyrazinoic acid + NH3
-
-
?
3.5.1.19
pyrazinamide + H2O
Acinetobacter baumannii
-
pyrazinoic acid + NH3
-
-
?
Organism
EC Number
Organism
Primary Accession No. (UniProt)
Commentary
Textmining
3.5.1.B15
Acinetobacter baumannii
B0VA03
gene pncA
-
3.5.1.19
Acinetobacter baumannii
B0VA03
gene pncA
-
3.5.1.19
Streptococcus pneumoniae
A0A0H2UR34
-
-
Substrates and Products (Substrate)
EC Number
Substrates
Commentary Substrates
Literature (Substrates)
Organism
Products
Commentary (Products)
Literature (Products)
Organism (Products)
Reversibility
3.5.1.B15
nicotinamide + H2O
-
735054
Acinetobacter baumannii
nicotinate + NH3
-
-
-
?
3.5.1.B15
nicotinamide + H2O
binding structure involving residues A155, C159, and Ile154, and unbinding mechanism, modeling, overview
735054
Acinetobacter baumannii
nicotinate + NH3
-
-
-
?
3.5.1.B15
pyrazinamide + H2O
-
735054
Acinetobacter baumannii
pyrazinoic acid + NH3
-
-
-
?
3.5.1.19
nicotinamide + H2O
-
735054
Streptococcus pneumoniae
nicotinate + NH3
-
-
-
?
3.5.1.19
nicotinamide + H2O
-
735054
Acinetobacter baumannii
nicotinate + NH3
-
-
-
?
3.5.1.19
nicotinamide + H2O
binding structure and unbinding mechanism, modeling, overview
735054
Streptococcus pneumoniae
nicotinate + NH3
-
-
-
?
3.5.1.19
nicotinamide + H2O
binding structure involving residues A155, C159, and Ile154, and unbinding mechanism, modeling, overview
735054
Acinetobacter baumannii
nicotinate + NH3
-
-
-
?
3.5.1.19
pyrazinamide + H2O
-
735054
Streptococcus pneumoniae
pyrazinoic acid + NH3
-
-
-
?
3.5.1.19
pyrazinamide + H2O
-
735054
Acinetobacter baumannii
pyrazinoic acid + NH3
-
-
-
?
Crystallization (Commentary) (protein specific)
EC Number
Crystallization
Organism
3.5.1.B15
crystal structure (PDB ID 2WT9) analysis, and modeling of substrate binding and unbinding, overview
Acinetobacter baumannii
3.5.1.19
crystal structure (PDB ID 2WT9) analysis, and modeling of substrate binding and unbinding, overview
Acinetobacter baumannii
3.5.1.19
crystal structure (PDB ID 3O94) analysis, and modeling of substrate binding and unbinding, overview
Streptococcus pneumoniae
Natural Substrates/ Products (Substrates) (protein specific)
EC Number
Natural Substrates
Organism
Commentary (Nat. Sub.)
Natural Products
Commentary (Nat. Pro.)
Organism (Nat. Pro.)
Reversibility
3.5.1.B15
nicotinamide + H2O
Acinetobacter baumannii
-
nicotinate + NH3
-
-
?
3.5.1.B15
pyrazinamide + H2O
Acinetobacter baumannii
-
pyrazinoic acid + NH3
-
-
?
3.5.1.19
nicotinamide + H2O
Streptococcus pneumoniae
-
nicotinate + NH3
-
-
?
3.5.1.19
nicotinamide + H2O
Acinetobacter baumannii
-
nicotinate + NH3
-
-
?
3.5.1.19
pyrazinamide + H2O
Streptococcus pneumoniae
-
pyrazinoic acid + NH3
-
-
?
3.5.1.19
pyrazinamide + H2O
Acinetobacter baumannii
-
pyrazinoic acid + NH3
-
-
?
Substrates and Products (Substrate) (protein specific)
EC Number
Substrates
Commentary Substrates
Literature (Substrates)
Organism
Products
Commentary (Products)
Literature (Products)
Organism (Products)
Reversibility
3.5.1.B15
nicotinamide + H2O
-
735054
Acinetobacter baumannii
nicotinate + NH3
-
-
-
?
3.5.1.B15
nicotinamide + H2O
binding structure involving residues A155, C159, and Ile154, and unbinding mechanism, modeling, overview
735054
Acinetobacter baumannii
nicotinate + NH3
-
-
-
?
3.5.1.B15
pyrazinamide + H2O
-
735054
Acinetobacter baumannii
pyrazinoic acid + NH3
-
-
-
?
3.5.1.19
nicotinamide + H2O
-
735054
Streptococcus pneumoniae
nicotinate + NH3
-
-
-
?
3.5.1.19
nicotinamide + H2O
-
735054
Acinetobacter baumannii
nicotinate + NH3
-
-
-
?
3.5.1.19
nicotinamide + H2O
binding structure and unbinding mechanism, modeling, overview
735054
Streptococcus pneumoniae
nicotinate + NH3
-
-
-
?
3.5.1.19
nicotinamide + H2O
binding structure involving residues A155, C159, and Ile154, and unbinding mechanism, modeling, overview
735054
Acinetobacter baumannii
nicotinate + NH3
-
-
-
?
3.5.1.19
pyrazinamide + H2O
-
735054
Streptococcus pneumoniae
pyrazinoic acid + NH3
-
-
-
?
3.5.1.19
pyrazinamide + H2O
-
735054
Acinetobacter baumannii
pyrazinoic acid + NH3
-
-
-
?
General Information
EC Number
General Information
Commentary
Organism
3.5.1.B15
additional information
protein conformational changes after ligand dissociation, molecular dynamics simulation methods are performed to investigate the unbinding process of nicotinamide using the enzyme's crystal structure. PDB ID 2WT9
Acinetobacter baumannii
3.5.1.19
additional information
protein conformational changes after ligand dissociation, molecular dynamics simulation methods are performed to investigate the unbinding process of nicotinamide using the enzyme's crystal structure. PDB ID 2WT9
Acinetobacter baumannii
3.5.1.19
additional information
protein conformational changes after ligand dissociation, molecular dynamics simulation methods are performed to investigate the unbinding process of nicotinamide using the enzyme's crystal structure, PDB ID 3O94, the C136S mutation in 3O94 is restored to the wild-type Cys residue
Streptococcus pneumoniae
General Information (protein specific)
EC Number
General Information
Commentary
Organism
3.5.1.B15
additional information
protein conformational changes after ligand dissociation, molecular dynamics simulation methods are performed to investigate the unbinding process of nicotinamide using the enzyme's crystal structure. PDB ID 2WT9
Acinetobacter baumannii
3.5.1.19
additional information
protein conformational changes after ligand dissociation, molecular dynamics simulation methods are performed to investigate the unbinding process of nicotinamide using the enzyme's crystal structure. PDB ID 2WT9
Acinetobacter baumannii
3.5.1.19
additional information
protein conformational changes after ligand dissociation, molecular dynamics simulation methods are performed to investigate the unbinding process of nicotinamide using the enzyme's crystal structure, PDB ID 3O94, the C136S mutation in 3O94 is restored to the wild-type Cys residue
Streptococcus pneumoniae