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
2006-02-07
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 4.130 | 4.130 | 4.130 | 0.000 | 4.130 | 1 |
| Name: | Choline O-acetyltransferase |
|---|---|
| ID: | CLAT_HUMAN |
| AC: | P28329 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.3.1.6 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 22.013 |
|---|---|
| Number of residues: | 47 |
| Including | |
| Standard Amino Acids: | 42 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 5 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.170 | 918.000 |
| % Hydrophobic | % Polar |
|---|---|
| 48.53 | 51.47 |
| According to VolSite | |
| HET Code: | COA |
|---|---|
| Formula: | C21H32N7O16P3S |
| Molecular weight: | 763.502 g/mol |
| DrugBank ID: | DB01992 |
| Buried Surface Area: | 51.49 % |
| Polar Surface area: | 426.11 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 21 |
| H-Bond Donors: | 6 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 4 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 3 |
| Rotatable Bonds: | 18 |
| X | Y | Z |
|---|---|---|
| 21.7772 | -4.948 | 71.3412 |
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 |
| O1A | NE2 | GLN- 144 | 2.71 | 150.8 | H-Bond (Protein Donor) |
| O4A | N | GLN- 144 | 2.72 | 143.36 | H-Bond (Protein Donor) |
| CCP | CG | GLN- 144 | 4.12 | 0 | Hydrophobic |
| S1P | CB | ASP- 328 | 3.48 | 0 | Hydrophobic |
| C6P | CD1 | ILE- 330 | 3.95 | 0 | Hydrophobic |
| O8A | NZ | LYS- 403 | 3.85 | 0 | Ionic (Protein Cationic) |
| O3B | NZ | LYS- 407 | 3.26 | 142 | H-Bond (Protein Donor) |
| O8A | NZ | LYS- 407 | 3.3 | 148.45 | H-Bond (Protein Donor) |
| O9A | NZ | LYS- 407 | 3.48 | 138.4 | H-Bond (Protein Donor) |
| O8A | NZ | LYS- 407 | 3.3 | 0 | Ionic (Protein Cationic) |
| O9A | NZ | LYS- 407 | 3.48 | 0 | Ionic (Protein Cationic) |
| N6A | O | LYS- 410 | 3.33 | 134.39 | H-Bond (Ligand Donor) |
| O2A | OG | SER- 412 | 3.19 | 152.3 | H-Bond (Protein Donor) |
| CCP | CB | ASP- 414 | 4.08 | 0 | Hydrophobic |
| C2P | CB | SER- 438 | 3.54 | 0 | Hydrophobic |
| O9P | N | SER- 440 | 2.75 | 160.97 | H-Bond (Protein Donor) |
| CDP | CD1 | ILE- 452 | 3.6 | 0 | Hydrophobic |
| CDP | CG2 | THR- 493 | 3.43 | 0 | Hydrophobic |
| CDP | CG2 | ILE- 497 | 4.03 | 0 | Hydrophobic |
| C2P | CB | SER- 540 | 4.22 | 0 | Hydrophobic |
| CEP | CB | GLN- 541 | 4.36 | 0 | Hydrophobic |
| N4P | O | GLN- 541 | 3.12 | 161.4 | H-Bond (Ligand Donor) |
| OAP | O | HOH- 2358 | 2.85 | 152.18 | H-Bond (Ligand Donor) |
