sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
1998-04-01
| Name: | Bis(5'-adenosyl)-triphosphatase |
|---|---|
| ID: | FHIT_HUMAN |
| AC: | P49789 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 3.6.1.29 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 32.271 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.469 | 290.250 |
| % Hydrophobic | % Polar |
|---|---|
| 52.33 | 47.67 |
| According to VolSite | |
| HET Code: | IB2 |
|---|---|
| Formula: | C21H26N10O14P3S |
| Molecular weight: | 767.476 g/mol |
| DrugBank ID: | DB04389 |
| Buried Surface Area: | 43.26 % |
| Polar Surface area: | 412.97 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 23 |
| H-Bond Donors: | 6 |
| Rings: | 6 |
| Aromatic rings: | 4 |
| Anionic atoms: | 3 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 3 |
| Rotatable Bonds: | 12 |
| X | Y | Z |
|---|---|---|
| 9.3921 | 15.3216 | 25.1221 |
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' | CE2 | PHE- 5 | 4.12 | 0 | Hydrophobic |
| C5' | CZ | PHE- 5 | 4.14 | 0 | Hydrophobic |
| N3 | OD1 | ASN- 27 | 3.35 | 171.5 | H-Bond (Ligand Donor) |
| C4' | CD1 | LEU- 37 | 3.75 | 0 | Hydrophobic |
| C1' | CD1 | LEU- 37 | 3.39 | 0 | Hydrophobic |
| C1D | CB | THR- 79 | 4.1 | 0 | Hydrophobic |
| C2D | CG2 | THR- 79 | 3.3 | 0 | Hydrophobic |
| C4D | CB | SER- 81 | 4.5 | 0 | Hydrophobic |
| C2D | CB | SER- 81 | 3.9 | 0 | Hydrophobic |
| O1G | N | THR- 91 | 2.9 | 158.37 | H-Bond (Protein Donor) |
| O1G | OG1 | THR- 91 | 3.15 | 161.71 | H-Bond (Protein Donor) |
| C5' | CG1 | VAL- 92 | 3.64 | 0 | Hydrophobic |
| O5' | ND2 | ASN- 96 | 3.19 | 141.31 | H-Bond (Protein Donor) |
| C1D | CD1 | LEU- 100 | 3.89 | 0 | Hydrophobic |
| C4D | CD1 | LEU- 100 | 3.78 | 0 | Hydrophobic |
