2.600 Å
X-ray
2010-02-22
Name: | Pantothenate kinase |
---|---|
ID: | COAA_MYCTU |
AC: | P9WPA7 |
Organism: | Mycobacterium tuberculosis |
Reign: | Bacteria |
TaxID: | 83332 |
EC Number: | 2.7.1.33 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 40.545 |
---|---|
Number of residues: | 32 |
Including | |
Standard Amino Acids: | 30 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 2 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.913 | 1032.750 |
% Hydrophobic | % Polar |
---|---|
47.71 | 52.29 |
According to VolSite |
HET Code: | GCP |
---|---|
Formula: | C11H14N5O13P3 |
Molecular weight: | 517.176 g/mol |
DrugBank ID: | DB03725 |
Buried Surface Area: | 53.36 % |
Polar Surface area: | 326.33 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 16 |
H-Bond Donors: | 4 |
Rings: | 3 |
Aromatic rings: | 1 |
Anionic atoms: | 4 |
Cationic atoms: | 0 |
Rule of Five Violation: | 2 |
Rotatable Bonds: | 8 |
X | Y | Z |
---|---|---|
41.7157 | 30.6959 | 17.4671 |
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 |
O1A | N | ALA- 100 | 2.64 | 128.4 | H-Bond (Protein Donor) |
O1B | N | GLY- 102 | 2.98 | 151.05 | H-Bond (Protein Donor) |
O2B | NZ | LYS- 103 | 3.26 | 152.26 | H-Bond (Protein Donor) |
O3A | NZ | LYS- 103 | 3.03 | 138.6 | H-Bond (Protein Donor) |
O2B | NZ | LYS- 103 | 3.26 | 0 | Ionic (Protein Cationic) |
O2A | NZ | LYS- 103 | 3.92 | 0 | Ionic (Protein Cationic) |
C3B | CB | SER- 104 | 3.38 | 0 | Hydrophobic |
O2B | N | SER- 104 | 2.58 | 168.02 | H-Bond (Protein Donor) |
O2G | N | THR- 105 | 2.75 | 143.6 | H-Bond (Protein Donor) |
O2G | OG1 | THR- 105 | 2.82 | 148.03 | H-Bond (Protein Donor) |
O3G | CZ | ARG- 108 | 3.45 | 0 | Ionic (Protein Cationic) |
O3G | NH2 | ARG- 108 | 2.63 | 163.74 | H-Bond (Protein Donor) |
O3G | NH1 | ARG- 108 | 3.42 | 125.48 | H-Bond (Protein Donor) |
O1A | NH1 | ARG- 238 | 2.84 | 148.68 | H-Bond (Protein Donor) |
O1A | NH2 | ARG- 238 | 2.97 | 140.53 | H-Bond (Protein Donor) |
O1A | CZ | ARG- 238 | 3.32 | 0 | Ionic (Protein Cationic) |
O1G | O | HOH- 467 | 3.22 | 146.67 | H-Bond (Protein Donor) |