sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2014-07-21
| Name: | Enoyl-[acyl-carrier-protein] reductase [NADH] |
|---|---|
| ID: | INHA_MYCTU |
| AC: | P9WGR1 |
| Organism: | Mycobacterium tuberculosis |
| Reign: | Bacteria |
| TaxID: | 83332 |
| EC Number: | 1.3.1.9 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| E | 100 % |
| B-Factor: | 58.300 |
|---|---|
| Number of residues: | 45 |
| Including | |
| Standard Amino Acids: | 44 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.930 | 459.000 |
| % Hydrophobic | % Polar |
|---|---|
| 47.79 | 52.21 |
| According to VolSite | |
| HET Code: | NAD |
|---|---|
| Formula: | C21H26N7O14P2 |
| Molecular weight: | 662.417 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.34 % |
| 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 |
|---|---|---|
| -7.40127 | 3.44291 | -7.71239 |
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 |
| C3B | CG2 | ILE- 16 | 3.84 | 0 | Hydrophobic |
| O2A | OG | SER- 20 | 2.64 | 149.45 | H-Bond (Protein Donor) |
| O2N | N | ILE- 21 | 3.34 | 144.16 | H-Bond (Protein Donor) |
| C5D | CG2 | ILE- 21 | 3.93 | 0 | Hydrophobic |
| N6A | OD1 | ASP- 64 | 3.37 | 154.19 | H-Bond (Ligand Donor) |
| N1A | N | VAL- 65 | 3.39 | 172 | H-Bond (Protein Donor) |
| C5D | CB | SER- 94 | 4.32 | 0 | Hydrophobic |
| C1B | CG2 | ILE- 95 | 3.83 | 0 | Hydrophobic |
| O4B | N | GLY- 96 | 3.41 | 157.72 | H-Bond (Protein Donor) |
| C4D | CB | MET- 147 | 3.76 | 0 | Hydrophobic |
| C5N | CB | PHE- 149 | 4.45 | 0 | Hydrophobic |
| O3D | NZ | LYS- 165 | 3.45 | 133.87 | H-Bond (Protein Donor) |
| O2D | NZ | LYS- 165 | 2.67 | 151.06 | H-Bond (Protein Donor) |
| C5N | CB | ALA- 191 | 3.61 | 0 | Hydrophobic |
| O7N | N | ILE- 194 | 3.38 | 163.68 | H-Bond (Protein Donor) |
| O3D | O | HOH- 604 | 3.23 | 179.97 | H-Bond (Protein Donor) |
