2.000 Å
X-ray
2001-06-27
Name: | Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase |
---|---|
ID: | COBT_SALTY |
AC: | Q05603 |
Organism: | Salmonella typhimurium |
Reign: | Bacteria |
TaxID: | 99287 |
EC Number: | 2.4.2.21 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 18.997 |
---|---|
Number of residues: | 34 |
Including | |
Standard Amino Acids: | 29 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 4 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.623 | 381.375 |
% Hydrophobic | % Polar |
---|---|
49.56 | 50.44 |
According to VolSite |
HET Code: | AAM |
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Formula: | C10H12N5O7P |
Molecular weight: | 345.205 g/mol |
DrugBank ID: | DB03887 |
Buried Surface Area: | 68.01 % |
Polar Surface area: | 201.54 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 11 |
H-Bond Donors: | 3 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 2 |
Cationic atoms: | 0 |
Rule of Five Violation: | 1 |
Rotatable Bonds: | 4 |
X | Y | Z |
---|---|---|
57.9719 | 40.3598 | 10.4886 |
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
Ligand | Protein | Interaction | |||
---|---|---|---|---|---|
Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
N6A | OG | SER- 80 | 3.08 | 162.82 | H-Bond (Ligand Donor) |
N3A | NE2 | GLN- 88 | 2.98 | 156.9 | H-Bond (Protein Donor) |
O2' | OE2 | GLU- 174 | 3.47 | 124.6 | H-Bond (Ligand Donor) |
O2' | OE1 | GLU- 174 | 2.69 | 168.07 | H-Bond (Ligand Donor) |
C5A | CD1 | LEU- 175 | 4.39 | 0 | Hydrophobic |
O3' | N | GLY- 176 | 2.89 | 171.1 | H-Bond (Protein Donor) |
C5A | CE | MET- 177 | 4 | 0 | Hydrophobic |
C4' | CE | MET- 177 | 4.46 | 0 | Hydrophobic |
O3P | N | ALA- 178 | 2.65 | 152.27 | H-Bond (Protein Donor) |
O1P | N | THR- 180 | 3.08 | 152.37 | H-Bond (Protein Donor) |
O1P | OG1 | THR- 180 | 2.56 | 163.51 | H-Bond (Protein Donor) |
C5' | CG2 | THR- 180 | 3.44 | 0 | Hydrophobic |
O2P | N | ALA- 203 | 2.82 | 174.2 | H-Bond (Protein Donor) |
O2P | O | HOH- 1022 | 2.79 | 160.19 | H-Bond (Protein Donor) |
O2P | O | HOH- 1042 | 2.59 | 179.95 | H-Bond (Protein Donor) |
O3P | O | HOH- 1201 | 2.68 | 167.78 | H-Bond (Protein Donor) |