sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.700 Å
X-ray
2012-04-25
| Name: | Trans-2-enoyl-CoA reductase [NADH] |
|---|---|
| ID: | FABV_CLOAB |
| AC: | Q97LU2 |
| Organism: | Clostridium acetobutylicum |
| Reign: | Bacteria |
| TaxID: | 272562 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 40.865 |
|---|---|
| Number of residues: | 48 |
| Including | |
| Standard Amino Acids: | 47 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | NA |
| Ligandability | Volume (Å3) |
|---|---|
| 1.472 | 735.750 |
| % Hydrophobic | % Polar |
|---|---|
| 60.09 | 39.91 |
| According to VolSite | |
| HET Code: | NAD |
|---|---|
| Formula: | C21H26N7O14P2 |
| Molecular weight: | 662.417 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.38 % |
| Polar Surface area: | 343.54 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 18 |
| H-Bond Donors: | 6 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 2 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 3 |
| Rotatable Bonds: | 11 |
| X | Y | Z |
|---|---|---|
| -8.01568 | -5.01023 | 15.6361 |
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 |
| O3B | OG | SER- 49 | 2.86 | 155.1 | H-Bond (Ligand Donor) |
| O1A | OG | SER- 50 | 2.61 | 168.46 | H-Bond (Protein Donor) |
| O2N | N | PHE- 52 | 2.79 | 165.72 | H-Bond (Protein Donor) |
| C5D | CD2 | PHE- 52 | 3.59 | 0 | Hydrophobic |
| O2B | N | TYR- 74 | 3.09 | 153.77 | H-Bond (Protein Donor) |
| O2B | OE2 | GLU- 75 | 3.02 | 144.98 | H-Bond (Ligand Donor) |
| N1A | N | ALA- 112 | 3.07 | 163.94 | H-Bond (Protein Donor) |
| C4B | CB | LEU- 139 | 4.44 | 0 | Hydrophobic |
| C1B | CB | LEU- 139 | 3.79 | 0 | Hydrophobic |
| C5B | CB | ALA- 140 | 3.88 | 0 | Hydrophobic |
| C3D | CB | ALA- 140 | 4.34 | 0 | Hydrophobic |
| O4B | N | ALA- 140 | 3.24 | 154.88 | H-Bond (Protein Donor) |
| C4D | CB | TYR- 223 | 4.12 | 0 | Hydrophobic |
| C4N | CB | TYR- 225 | 3.81 | 0 | Hydrophobic |
| O2D | NZ | LYS- 244 | 3.43 | 121.68 | H-Bond (Protein Donor) |
| C5N | CB | ASN- 271 | 3.8 | 0 | Hydrophobic |
