sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
Å
NMR
1998-10-28
| Name: | Dihydrofolate reductase |
|---|---|
| ID: | DYR_LACCA |
| AC: | P00381 |
| Organism: | Lactobacillus casei |
| Reign: | Bacteria |
| TaxID: | 1582 |
| EC Number: | 1.5.1.3 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 0.000 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.013 | 860.625 |
| % Hydrophobic | % Polar |
|---|---|
| 49.02 | 50.98 |
| According to VolSite | |
| HET Code: | TMQ |
|---|---|
| Formula: | C19H23N5O3 |
| Molecular weight: | 369.418 g/mol |
| DrugBank ID: | DB01157 |
| Buried Surface Area: | 45.85 % |
| Polar Surface area: | 117.54 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 1.19019 | -11.5086 | -3.14833 |
Image generated by PoseView
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 |
| C8 | CB | ALA- 6 | 4.18 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 19 | 3.33 | 0 | Hydrophobic |
| N1 | OD2 | ASP- 26 | 3.18 | 157.11 | H-Bond (Ligand Donor) |
| N1 | OD1 | ASP- 26 | 3.31 | 145.51 | H-Bond (Ligand Donor) |
| N24 | OD1 | ASP- 26 | 3.16 | 151.74 | H-Bond (Ligand Donor) |
| C22 | CD2 | LEU- 27 | 3.43 | 0 | Hydrophobic |
| C23 | CD2 | LEU- 27 | 4.32 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 27 | 4.45 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 27 | 3.43 | 0 | Hydrophobic |
| C17 | CE1 | PHE- 30 | 3.86 | 0 | Hydrophobic |
| C21 | CE2 | PHE- 30 | 3.39 | 0 | Hydrophobic |
| C21 | CE1 | PHE- 49 | 3.35 | 0 | Hydrophobic |
| C21 | CD1 | LEU- 54 | 4.41 | 0 | Hydrophobic |
| C17 | CB | ALA- 97 | 3.74 | 0 | Hydrophobic |
