2.260 Å
X-ray
2014-10-21
Name: | Phosphoenolpyruvate carboxykinase [GTP] |
---|---|
ID: | PCKG_MYCTA |
AC: | A5TYT6 |
Organism: | Mycobacterium tuberculosis |
Reign: | Bacteria |
TaxID: | 419947 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 30.523 |
---|---|
Number of residues: | 29 |
Including | |
Standard Amino Acids: | 28 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.111 | 793.125 |
% Hydrophobic | % Polar |
---|---|
35.32 | 64.68 |
According to VolSite |
HET Code: | GDP |
---|---|
Formula: | C10H12N5O11P2 |
Molecular weight: | 440.177 g/mol |
DrugBank ID: | DB04315 |
Buried Surface Area: | 57.61 % |
Polar Surface area: | 276.39 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 14 |
H-Bond Donors: | 4 |
Rings: | 3 |
Aromatic rings: | 1 |
Anionic atoms: | 3 |
Cationic atoms: | 0 |
Rule of Five Violation: | 1 |
Rotatable Bonds: | 6 |
X | Y | Z |
---|---|---|
10.6004 | -14.163 | 4.64018 |
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 |
O2B | N | ALA- 272 | 2.87 | 158.65 | H-Bond (Protein Donor) |
O3B | NZ | LYS- 275 | 3.13 | 167.23 | H-Bond (Protein Donor) |
O3B | NZ | LYS- 275 | 3.13 | 0 | Ionic (Protein Cationic) |
O1B | OG1 | THR- 276 | 2.82 | 155.44 | H-Bond (Protein Donor) |
O1B | N | THR- 276 | 2.95 | 146.17 | H-Bond (Protein Donor) |
O2A | ND2 | ASN- 277 | 2.9 | 163.19 | H-Bond (Protein Donor) |
O2A | N | ASN- 277 | 2.94 | 162.52 | H-Bond (Protein Donor) |
O5' | ND2 | ASN- 277 | 3.38 | 126.65 | H-Bond (Protein Donor) |
C2' | CE1 | PHE- 515 | 3.93 | 0 | Hydrophobic |
C1' | CZ | PHE- 515 | 4.32 | 0 | Hydrophobic |
O6 | N | PHE- 515 | 2.91 | 170.54 | H-Bond (Protein Donor) |
O6 | ND2 | ASN- 518 | 3.02 | 135.25 | H-Bond (Protein Donor) |