2.500 Å
X-ray
2004-05-17
Name: | 3-ketoacyl-CoA thiolase |
---|---|
ID: | FADA_PSEFR |
AC: | P28790 |
Organism: | Pseudomonas fragi |
Reign: | Bacteria |
TaxID: | 296 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
C | 100 % |
B-Factor: | 23.990 |
---|---|
Number of residues: | 40 |
Including | |
Standard Amino Acids: | 40 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 0 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.053 | 347.625 |
% Hydrophobic | % Polar |
---|---|
66.02 | 33.98 |
According to VolSite |
HET Code: | ACO |
---|---|
Formula: | C23H34N7O17P3S |
Molecular weight: | 805.539 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 42.65 % |
Polar Surface area: | 429.68 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 22 |
H-Bond Donors: | 5 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 4 |
Cationic atoms: | 0 |
Rule of Five Violation: | 2 |
Rotatable Bonds: | 20 |
X | Y | Z |
---|---|---|
0.484431 | 21.0305 | 88.9897 |
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 | NZ | LYS- 22 | 3.88 | 0 | Ionic (Protein Cationic) |
S1P | SG | CYS- 95 | 4.41 | 0 | Hydrophobic |
CH3 | SG | CYS- 95 | 3.26 | 0 | Hydrophobic |
C2P | CB | MET- 151 | 3.66 | 0 | Hydrophobic |
O2B | NH1 | ARG- 215 | 3.34 | 124.68 | H-Bond (Protein Donor) |
DuAr | CZ | ARG- 215 | 3.74 | 156.68 | Pi/Cation |
C1B | CD2 | LEU- 226 | 4.21 | 0 | Hydrophobic |
CEP | CB | ALA- 229 | 4 | 0 | Hydrophobic |
CDP | CE2 | PHE- 230 | 4.15 | 0 | Hydrophobic |
CEP | CZ | PHE- 230 | 3.67 | 0 | Hydrophobic |
C5B | CB | ALA- 239 | 4.26 | 0 | Hydrophobic |
CCP | CB | ALA- 239 | 4.21 | 0 | Hydrophobic |
CEP | CB | ALA- 239 | 4.19 | 0 | Hydrophobic |
C6P | CB | SER- 242 | 4.07 | 0 | Hydrophobic |
N4P | OG | SER- 243 | 3.38 | 158.62 | H-Bond (Ligand Donor) |
CAP | CG1 | ILE- 245 | 4.48 | 0 | Hydrophobic |
CH3 | CE | MET- 284 | 3.25 | 0 | Hydrophobic |
CH3 | CB | ALA- 314 | 4.09 | 0 | Hydrophobic |
S1P | CB | ALA- 314 | 3.34 | 0 | Hydrophobic |
C6P | CE1 | PHE- 315 | 3.91 | 0 | Hydrophobic |
C2P | CE2 | PHE- 315 | 3.48 | 0 | Hydrophobic |
CH3 | SG | CYS- 377 | 3.58 | 0 | Hydrophobic |