sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
Å
NMR
2009-09-30
| Name: | Protein S100-A13 |
|---|---|
| ID: | S10AD_HUMAN |
| AC: | Q99584 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 15 % |
| B | 85 % |
| B-Factor: | 0.975 |
|---|---|
| Number of residues: | 13 |
| Including | |
| Standard Amino Acids: | 13 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.316 | 253.125 |
| % Hydrophobic | % Polar |
|---|---|
| 58.67 | 41.33 |
| According to VolSite | |
| HET Code: | ANW |
|---|---|
| Formula: | C16H13N2O4 |
| Molecular weight: | 297.285 g/mol |
| DrugBank ID: | DB01025 |
| Buried Surface Area: | 36 % |
| Polar Surface area: | 105.34 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -11.2812 | -13.5627 | 4.36159 |
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 |
| CAN | SD | MET- 1 | 4.17 | 0 | Hydrophobic |
| CAH | CB | ALA- 2 | 4.04 | 0 | Hydrophobic |
| CAP | CB | ALA- 2 | 4.39 | 0 | Hydrophobic |
| CAE | CG2 | THR- 18 | 4.44 | 0 | Hydrophobic |
| CAK | CG2 | THR- 18 | 4.14 | 0 | Hydrophobic |
| CAJ | CB | PHE- 21 | 3.65 | 0 | Hydrophobic |
| CAC | CB | THR- 22 | 4.5 | 0 | Hydrophobic |
| CAN | CB | LYS- 30 | 3.53 | 0 | Hydrophobic |
| CAO | CG | LYS- 30 | 3.78 | 0 | Hydrophobic |
| CAP | CB | LYS- 30 | 4.37 | 0 | Hydrophobic |
| NAB | OD1 | ASP- 31 | 2.81 | 128.23 | H-Bond (Ligand Donor) |
