sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2005-07-08
| Name: | Disintegrin and metalloproteinase domain-containing protein 17 |
|---|---|
| ID: | ADA17_HUMAN |
| AC: | P78536 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 3.4.24.86 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 21.120 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.246 | 324.000 |
| % Hydrophobic | % Polar |
|---|---|
| 43.75 | 56.25 |
| According to VolSite | |
| HET Code: | 4NH |
|---|---|
| Formula: | C17H24N3O5S2 |
| Molecular weight: | 414.520 g/mol |
| DrugBank ID: | DB07121 |
| Buried Surface Area: | 63.87 % |
| Polar Surface area: | 157.26 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -4.63411 | 12.4688 | 115.095 |
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 |
| C1 | CG2 | THR- 347 | 4.33 | 0 | Hydrophobic |
| O1 | N | LEU- 348 | 2.69 | 162.28 | H-Bond (Protein Donor) |
| C11 | CB | LEU- 348 | 4.05 | 0 | Hydrophobic |
| N3 | O | GLY- 349 | 3.19 | 161.81 | H-Bond (Ligand Donor) |
| C17 | CD1 | LEU- 350 | 3.33 | 0 | Hydrophobic |
| N2 | OE2 | GLU- 398 | 3.03 | 164.09 | H-Bond (Ligand Donor) |
| N2 | OE2 | GLU- 398 | 3.03 | 0 | Ionic (Ligand Cationic) |
| C13 | CB | LEU- 401 | 3.63 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 402 | 3.86 | 0 | Hydrophobic |
| C14 | CG2 | VAL- 402 | 3.92 | 0 | Hydrophobic |
| C12 | CB | HIS- 405 | 3.87 | 0 | Hydrophobic |
| C9 | CB | HIS- 405 | 3.91 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 434 | 4.5 | 0 | Hydrophobic |
| C7 | CB | ALA- 439 | 3.68 | 0 | Hydrophobic |
| C14 | CB | ALA- 439 | 4.09 | 0 | Hydrophobic |
| N2 | O | VAL- 440 | 2.69 | 165.51 | H-Bond (Ligand Donor) |
| C12 | CG2 | VAL- 440 | 4.37 | 0 | Hydrophobic |
| O4 | ZN | ZN- 486 | 2.11 | 0 | Metal Acceptor |
| O5 | ZN | ZN- 486 | 1.96 | 0 | Metal Acceptor |
