sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.200 Å
X-ray
2013-01-10
| 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: | 10.200 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.042 | 1616.625 |
| % Hydrophobic | % Polar |
|---|---|
| 50.94 | 49.06 |
| According to VolSite | |
| HET Code: | 1G4 |
|---|---|
| Formula: | C18H21N2O3 |
| Molecular weight: | 313.371 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 55.34 % |
| Polar Surface area: | 86.17 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 8.56791 | 17.5592 | -2.23826 |
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 |
| CGA | CE | MET- 62 | 4.09 | 0 | Hydrophobic |
| CD2 | CG | MET- 62 | 3.94 | 0 | Hydrophobic |
| CZA | CE | MET- 62 | 4.16 | 0 | Hydrophobic |
| CE4 | CG1 | VAL- 78 | 3.38 | 0 | Hydrophobic |
| CD2 | CG1 | VAL- 83 | 4.34 | 0 | Hydrophobic |
| OB | ND2 | ASN- 85 | 2.94 | 160.28 | H-Bond (Protein Donor) |
| CZB | CB | ALA- 167 | 4.49 | 0 | Hydrophobic |
| CGB | CG2 | THR- 229 | 4.39 | 0 | Hydrophobic |
| CE3 | CG2 | THR- 229 | 4.11 | 0 | Hydrophobic |
| CD3 | CB | THR- 229 | 3.65 | 0 | Hydrophobic |
| CBB | CB | ALA- 233 | 4.36 | 0 | Hydrophobic |
| CD3 | CB | ALA- 233 | 4.37 | 0 | Hydrophobic |
| CE2 | CG | PRO- 285 | 3.91 | 0 | Hydrophobic |
