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
2004-04-28
| Name: | Formyl-CoA:oxalate CoA-transferase |
|---|---|
| ID: | FCTA_OXAFO |
| AC: | O06644 |
| Organism: | Oxalobacter formigenes |
| Reign: | Bacteria |
| TaxID: | 847 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 9 % |
| B | 91 % |
| B-Factor: | 40.530 |
|---|---|
| Number of residues: | 48 |
| Including | |
| Standard Amino Acids: | 46 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.175 | 381.375 |
| % Hydrophobic | % Polar |
|---|---|
| 44.25 | 55.75 |
| According to VolSite | |
| HET Code: | CAO |
|---|---|
| Formula: | C21H32N7O17P3S |
| Molecular weight: | 779.502 g/mol |
| DrugBank ID: | DB01846 |
| Buried Surface Area: | 62.92 % |
| Polar Surface area: | 432.84 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 22 |
| H-Bond Donors: | 6 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 4 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 3 |
| Rotatable Bonds: | 19 |
| X | Y | Z |
|---|---|---|
| -36.6346 | 25.4647 | -17.8645 |
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 |
| OAP | NE2 | HIS- 15 | 3.09 | 148.07 | H-Bond (Protein Donor) |
| CDP | CG2 | VAL- 16 | 4.28 | 0 | Hydrophobic |
| S1P | CG1 | VAL- 16 | 3.46 | 0 | Hydrophobic |
| S1P | CB | GLN- 17 | 3.81 | 0 | Hydrophobic |
| S1P | CB | ALA- 18 | 4.4 | 0 | Hydrophobic |
| O4B | NH2 | ARG- 38 | 3.11 | 140.21 | H-Bond (Protein Donor) |
| N6A | O | LEU- 72 | 2.99 | 176.35 | H-Bond (Ligand Donor) |
| N1A | N | MET- 74 | 3.2 | 164.17 | H-Bond (Protein Donor) |
| O3B | NZ | LYS- 75 | 3.4 | 176.68 | H-Bond (Protein Donor) |
| O9A | NZ | LYS- 75 | 3.59 | 0 | Ionic (Protein Cationic) |
| N8P | O | ASN- 96 | 3.05 | 140.54 | H-Bond (Ligand Donor) |
| O5P | ND2 | ASN- 96 | 2.98 | 145.74 | H-Bond (Protein Donor) |
| O1A | N | GLY- 98 | 3.07 | 139.86 | H-Bond (Protein Donor) |
| C3B | CB | ALA- 101 | 3.92 | 0 | Hydrophobic |
| O8A | NH1 | ARG- 104 | 3.32 | 169.74 | H-Bond (Protein Donor) |
| C2B | CE | MET- 105 | 4.1 | 0 | Hydrophobic |
| C6P | CG1 | VAL- 124 | 4.5 | 0 | Hydrophobic |
| O2A | NZ | LYS- 137 | 2.92 | 125.71 | H-Bond (Protein Donor) |
| O4A | NZ | LYS- 137 | 2.79 | 136.71 | H-Bond (Protein Donor) |
| O2A | NZ | LYS- 137 | 2.92 | 0 | Ionic (Protein Cationic) |
| O4A | NZ | LYS- 137 | 2.79 | 0 | Ionic (Protein Cationic) |
| CEP | CB | LYS- 137 | 3.74 | 0 | Hydrophobic |
| CAP | CG | LYS- 137 | 4.45 | 0 | Hydrophobic |
| N4P | O | VAL- 138 | 3.01 | 132.59 | H-Bond (Ligand Donor) |
| CCP | CZ | TYR- 139 | 4.38 | 0 | Hydrophobic |
| CDP | CE2 | TYR- 139 | 4.16 | 0 | Hydrophobic |
| CEP | CE1 | TYR- 139 | 4.15 | 0 | Hydrophobic |
| C2P | CD2 | TYR- 139 | 4.32 | 0 | Hydrophobic |
| O1P | N | GLU- 140 | 3.16 | 162.5 | H-Bond (Protein Donor) |
| S1P | CB | SER- 169 | 3.55 | 0 | Hydrophobic |
| C6P | SD | MET- 200 | 3.66 | 0 | Hydrophobic |
| O9P | O | HOH- 1535 | 2.77 | 163.7 | H-Bond (Protein Donor) |
