sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2012-12-11
| Name: | Mycocyclosin synthase |
|---|---|
| ID: | CP121_MYCTU |
| AC: | P9WPP7 |
| Organism: | Mycobacterium tuberculosis |
| Reign: | Bacteria |
| TaxID: | 83332 |
| EC Number: | 1.14.21.9 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 18.893 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.076 | 1606.500 |
| % Hydrophobic | % Polar |
|---|---|
| 53.15 | 46.85 |
| According to VolSite | |
| HET Code: | 1ED |
|---|---|
| Formula: | C18H18N2O3 |
| Molecular weight: | 310.347 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.4 % |
| Polar Surface area: | 78.42 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 9.334 | 18.6756 | -2.76652 |
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 |
| CE4 | CG1 | VAL- 78 | 3.54 | 0 | Hydrophobic |
| OB | ND2 | ASN- 85 | 2.94 | 141.3 | H-Bond (Protein Donor) |
| CE3 | CG2 | THR- 229 | 4.29 | 0 | Hydrophobic |
| CD3 | CB | THR- 229 | 3.76 | 0 | Hydrophobic |
| CBB | CB | ALA- 233 | 4.11 | 0 | Hydrophobic |
| CD3 | CB | ALA- 233 | 4.49 | 0 | Hydrophobic |
| CE1 | CB | ALA- 233 | 4.08 | 0 | Hydrophobic |
