1.800 Å
X-ray
1996-11-21
Name: | Dihydrofolate reductase |
---|---|
ID: | DYR_ECOLI |
AC: | P0ABQ4 |
Organism: | Escherichia coli |
Reign: | Bacteria |
TaxID: | 83333 |
EC Number: | 1.5.1.3 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 20.518 |
---|---|
Number of residues: | 29 |
Including | |
Standard Amino Acids: | 29 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 0 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.003 | 803.250 |
% Hydrophobic | % Polar |
---|---|
36.55 | 63.45 |
According to VolSite |
HET Code: | FOL |
---|---|
Formula: | C19H17N7O6 |
Molecular weight: | 439.382 g/mol |
DrugBank ID: | DB00158 |
Buried Surface Area: | 54.18 % |
Polar Surface area: | 214.64 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 12 |
H-Bond Donors: | 4 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 2 |
Cationic atoms: | 0 |
Rule of Five Violation: | 1 |
Rotatable Bonds: | 9 |
X | Y | Z |
---|---|---|
21.1455 | 14.3761 | 14.7873 |
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 |
NA2 | OD1 | ASP- 27 | 2.83 | 162.37 | H-Bond (Ligand Donor) |
N3 | OD2 | ASP- 27 | 2.81 | 159.47 | H-Bond (Ligand Donor) |
CB | CD1 | LEU- 28 | 4.32 | 0 | Hydrophobic |
C11 | CD2 | LEU- 28 | 4.31 | 0 | Hydrophobic |
OE2 | NZ | LYS- 32 | 3.2 | 175.63 | H-Bond (Protein Donor) |
OE2 | NZ | LYS- 32 | 3.2 | 0 | Ionic (Protein Cationic) |
CG | CD | LYS- 32 | 4.24 | 0 | Hydrophobic |
C9 | CG2 | THR- 46 | 3.96 | 0 | Hydrophobic |
C9 | CD1 | ILE- 50 | 4.48 | 0 | Hydrophobic |
C15 | CD1 | ILE- 50 | 4.06 | 0 | Hydrophobic |
C13 | CG1 | ILE- 50 | 3.88 | 0 | Hydrophobic |
C16 | CD2 | LEU- 54 | 4.32 | 0 | Hydrophobic |
O1 | CZ | ARG- 57 | 3.69 | 0 | Ionic (Protein Cationic) |
O2 | CZ | ARG- 57 | 3.6 | 0 | Ionic (Protein Cationic) |
O1 | NH1 | ARG- 57 | 2.96 | 166.54 | H-Bond (Protein Donor) |
O2 | NH2 | ARG- 57 | 2.72 | 165.06 | H-Bond (Protein Donor) |