sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.600 Å
X-ray
2011-01-20
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.100 | 7.100 | 7.100 | 0.000 | 7.100 | 1 |
| Name: | Matrilysin |
|---|---|
| ID: | MMP7_HUMAN |
| AC: | P09237 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 3.4.24.23 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 15.762 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.751 | 469.125 |
| % Hydrophobic | % Polar |
|---|---|
| 47.48 | 52.52 |
| According to VolSite | |
| HET Code: | TQJ |
|---|---|
| Formula: | C19H25BrN6O4S |
| Molecular weight: | 513.409 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 53.8 % |
| Polar Surface area: | 128.21 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| -17.7403 | 10.1087 | 2.94903 |
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 |
| C15 | CB | HIS- 183 | 4.05 | 0 | Hydrophobic |
| C31 | CB | HIS- 183 | 3.83 | 0 | Hydrophobic |
| BR28 | CB | TYR- 215 | 4.41 | 0 | Hydrophobic |
| C9 | CB | HIS- 219 | 3.84 | 0 | Hydrophobic |
| C18 | CB | HIS- 219 | 4.45 | 0 | Hydrophobic |
| C25 | CB | HIS- 219 | 4.42 | 0 | Hydrophobic |
| BR28 | CG1 | VAL- 236 | 3.89 | 0 | Hydrophobic |
| BR28 | CD1 | TYR- 241 | 3.57 | 0 | Hydrophobic |
| C18 | CB | TYR- 241 | 3.54 | 0 | Hydrophobic |
| BR28 | CE1 | PHE- 249 | 4.04 | 0 | Hydrophobic |
| O17 | ZN | ZN- 1268 | 2.22 | 0 | Metal Acceptor |
| O21 | ZN | ZN- 1268 | 2.59 | 0 | Metal Acceptor |
