sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2004-04-23
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.640 | 8.640 | 8.640 | 0.000 | 8.640 | 1 |
| Name: | Chymase |
|---|---|
| ID: | CMA1_HUMAN |
| AC: | P23946 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 3.4.21.39 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 24.377 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.129 | 239.625 |
| % Hydrophobic | % Polar |
|---|---|
| 49.30 | 50.70 |
| According to VolSite | |
| HET Code: | OHH |
|---|---|
| Formula: | C40H33N2O6P |
| Molecular weight: | 668.674 g/mol |
| DrugBank ID: | DB04016 |
| Buried Surface Area: | 49.06 % |
| Polar Surface area: | 130.69 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 0 |
| Rings: | 7 |
| Aromatic rings: | 6 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -2.63378 | 36.6712 | 22.7038 |
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 |
| O3 | NZ | LYS- 40 | 2.57 | 159.17 | H-Bond (Protein Donor) |
| O3 | NZ | LYS- 40 | 2.57 | 0 | Ionic (Protein Cationic) |
| O2 | NZ | LYS- 40 | 3.41 | 0 | Ionic (Protein Cationic) |
| DuAr | NZ | LYS- 40 | 3.75 | 32.62 | Pi/Cation |
| O3 | NE2 | HIS- 57 | 2.96 | 142.76 | H-Bond (Protein Donor) |
| DuAr | DuAr | HIS- 57 | 3.54 | 0 | Aromatic Face/Face |
| C7 | CB | HIS- 57 | 3.56 | 0 | Hydrophobic |
| C29 | CB | THR- 96 | 4.47 | 0 | Hydrophobic |
| C30 | CG2 | THR- 96 | 4.37 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 99 | 3.85 | 0 | Hydrophobic |
| C29 | CD2 | LEU- 99 | 4.05 | 0 | Hydrophobic |
| C28 | CD1 | LEU- 99 | 3.93 | 0 | Hydrophobic |
| C16 | CB | ALA- 190 | 4.34 | 0 | Hydrophobic |
| O2 | NZ | LYS- 192 | 2.75 | 160.8 | H-Bond (Protein Donor) |
| O4 | NZ | LYS- 192 | 3 | 127.46 | H-Bond (Protein Donor) |
| O2 | NZ | LYS- 192 | 2.75 | 0 | Ionic (Protein Cationic) |
| C11 | CB | LYS- 192 | 3.88 | 0 | Hydrophobic |
| C12 | CB | LYS- 192 | 3.95 | 0 | Hydrophobic |
| O1 | N | GLY- 193 | 2.69 | 176.74 | H-Bond (Protein Donor) |
| O1 | OG | SER- 195 | 2.53 | 157.54 | H-Bond (Protein Donor) |
| O3 | OG | SER- 195 | 3.34 | 132.05 | H-Bond (Protein Donor) |
| C17 | CG1 | VAL- 213 | 3.73 | 0 | Hydrophobic |
| C6 | CB | TYR- 215 | 3.79 | 0 | Hydrophobic |
| C15 | CB | ALA- 226 | 3.59 | 0 | Hydrophobic |
