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
2008-01-24
| Name: | DNA integrity scanning protein DisA |
|---|---|
| ID: | DISA_THEMA |
| AC: | Q9WY43 |
| Organism: | Thermotoga maritima |
| Reign: | Bacteria |
| TaxID: | 243274 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 52 % |
| B | 48 % |
| B-Factor: | 31.151 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.339 | 2122.875 |
| % Hydrophobic | % Polar |
|---|---|
| 35.93 | 64.07 |
| According to VolSite | |
| HET Code: | 2BA |
|---|---|
| Formula: | C20H22N10O12P2 |
| Molecular weight: | 656.396 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 67.12 % |
| Polar Surface area: | 334.95 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 20 |
| H-Bond Donors: | 4 |
| Rings: | 7 |
| Aromatic rings: | 4 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -14.0456 | -37.2924 | -43.381 |
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 |
| O2' | N | GLY- 76 | 3.23 | 149.88 | H-Bond (Protein Donor) |
| O2'1 | N | GLY- 76 | 3.17 | 175.43 | H-Bond (Protein Donor) |
| N6 | O | LEU- 94 | 2.82 | 169.18 | H-Bond (Ligand Donor) |
| N61 | O | LEU- 94 | 2.9 | 174.92 | H-Bond (Ligand Donor) |
| N1 | N | LEU- 94 | 3.28 | 145.7 | H-Bond (Protein Donor) |
| N11 | N | LEU- 94 | 3.12 | 148.31 | H-Bond (Protein Donor) |
| O1P | OG1 | THR- 107 | 2.83 | 171.49 | H-Bond (Ligand Donor) |
| O1P1 | N | THR- 107 | 3.38 | 147.36 | H-Bond (Protein Donor) |
| O1P1 | OG1 | THR- 107 | 2.87 | 156.65 | H-Bond (Protein Donor) |
| C1'1 | CB | ARG- 108 | 4.38 | 0 | Hydrophobic |
| N6 | OG1 | THR- 111 | 3.13 | 136.01 | H-Bond (Ligand Donor) |
| N61 | OG1 | THR- 111 | 3.16 | 130.21 | H-Bond (Ligand Donor) |
