sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.340 Å
X-ray
2012-07-16
| 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: | 10.868 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 18 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.516 | 1282.500 |
| % Hydrophobic | % Polar |
|---|---|
| 55.26 | 44.74 |
| According to VolSite | |
| HET Code: | TZF |
|---|---|
| Formula: | C8H7N3O |
| Molecular weight: | 161.161 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 54.59 % |
| Polar Surface area: | 50.94 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| -10.2543 | 17.9079 | 3.14133 |
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 |
| CAJ | CB | ASN- 85 | 4.47 | 0 | Hydrophobic |
| OAA | ND2 | ASN- 85 | 3.13 | 155 | H-Bond (Protein Donor) |
| DuAr | DuAr | PHE- 168 | 3.45 | 0 | Aromatic Face/Face |
| CAB | CB | THR- 229 | 3.73 | 0 | Hydrophobic |
| CAB | CB | ALA- 233 | 3.9 | 0 | Hydrophobic |
| NAH | NE2 | GLN- 385 | 3.22 | 141.38 | H-Bond (Protein Donor) |
