sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.700 Å
X-ray
2004-03-26
| Name: | Caffeoyl-CoA O-methyltransferase |
|---|---|
| ID: | CAMT_MEDSA |
| AC: | Q40313 |
| Organism: | Medicago sativa |
| Reign: | Eukaryota |
| TaxID: | 3879 |
| EC Number: | 2.1.1.104 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 60.664 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | CA |
| Ligandability | Volume (Å3) |
|---|---|
| 1.197 | 1113.750 |
| % Hydrophobic | % Polar |
|---|---|
| 46.67 | 53.33 |
| According to VolSite | |
| HET Code: | FRE |
|---|---|
| Formula: | C31H40N7O20P3S |
| Molecular weight: | 955.670 g/mol |
| DrugBank ID: | DB03923 |
| Buried Surface Area: | 27.29 % |
| Polar Surface area: | 479.37 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 25 |
| H-Bond Donors: | 7 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 4 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 3 |
| Rotatable Bonds: | 23 |
| X | Y | Z |
|---|---|---|
| 35.0248 | 53.3468 | 33.3275 |
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 |
| O5A | NZ | LYS- 21 | 3.99 | 0 | Ionic (Protein Cationic) |
| O5P | N | LYS- 21 | 2.87 | 155.12 | H-Bond (Protein Donor) |
| C1 | CG | MET- 61 | 4.38 | 0 | Hydrophobic |
| C13 | CB | ASP- 163 | 4 | 0 | Hydrophobic |
| C3 | CH2 | TRP- 193 | 3.31 | 0 | Hydrophobic |
| S1P | CB | ASN- 194 | 4.42 | 0 | Hydrophobic |
| O10 | ND2 | ASN- 194 | 2.95 | 164.86 | H-Bond (Protein Donor) |
