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
1995-01-27
| 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 |
|---|---|
| A | 100 % |
| B-Factor: | 18.618 |
|---|---|
| Number of residues: | 46 |
| Including | |
| Standard Amino Acids: | 44 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.560 | 826.875 |
| % Hydrophobic | % Polar |
|---|---|
| 55.92 | 44.08 |
| According to VolSite | |
| HET Code: | NAD |
|---|---|
| Formula: | C21H26N7O14P2 |
| Molecular weight: | 662.417 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.6 % |
| 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 |
|---|---|---|
| -2.7695 | 33.8722 | 14.087 |
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 | 3.92 | 0 | Hydrophobic |
| O2A | OG | SER- 20 | 3.12 | 137.46 | H-Bond (Protein Donor) |
| O2N | N | ILE- 21 | 2.99 | 171.45 | H-Bond (Protein Donor) |
| C5D | CD1 | ILE- 21 | 4.38 | 0 | Hydrophobic |
| C3N | CD1 | ILE- 21 | 4.45 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 41 | 3.6 | 0 | Aromatic Face/Face |
| N1A | N | VAL- 65 | 3.16 | 154.62 | H-Bond (Protein Donor) |
| C5D | CB | ALA- 94 | 4.01 | 0 | Hydrophobic |
| C4B | CB | ILE- 95 | 4.31 | 0 | Hydrophobic |
| C1B | CB | ILE- 95 | 4.31 | 0 | Hydrophobic |
| C5D | CG | MET- 147 | 4.37 | 0 | Hydrophobic |
| C4D | CB | MET- 147 | 3.53 | 0 | Hydrophobic |
| C5N | CB | PHE- 149 | 3.78 | 0 | Hydrophobic |
| O3D | NZ | LYS- 165 | 3.49 | 133.05 | H-Bond (Protein Donor) |
| O2D | NZ | LYS- 165 | 2.65 | 142.47 | H-Bond (Protein Donor) |
| C4N | CB | ALA- 191 | 3.64 | 0 | Hydrophobic |
| O7N | N | ILE- 194 | 3.04 | 164.03 | H-Bond (Protein Donor) |
