sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.050 Å
X-ray
2013-05-31
| 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: | 44.066 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.425 | 654.750 |
| % Hydrophobic | % Polar |
|---|---|
| 61.86 | 38.14 |
| According to VolSite | |
| HET Code: | IBH |
|---|---|
| Formula: | C16H14F2N4O2S2 |
| Molecular weight: | 396.435 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.22 % |
| Polar Surface area: | 140.48 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -9.92365 | 6.62415 | 25.0228 |
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 |
| F1 | CE1 | PHE- 97 | 3.51 | 0 | Hydrophobic |
| N3 | O | MET- 98 | 2.67 | 151.62 | H-Bond (Ligand Donor) |
| N2 | N | MET- 98 | 2.79 | 160.19 | H-Bond (Protein Donor) |
| C15 | CB | GLN- 100 | 3.55 | 0 | Hydrophobic |
| C10 | CB | GLN- 100 | 3.73 | 0 | Hydrophobic |
| C9 | CB | MET- 103 | 4.18 | 0 | Hydrophobic |
| S1 | SD | MET- 103 | 3.94 | 0 | Hydrophobic |
| C | CB | PHE- 149 | 3.77 | 0 | Hydrophobic |
| C | CE2 | TYR- 158 | 4.46 | 0 | Hydrophobic |
| C | CE | MET- 161 | 3.78 | 0 | Hydrophobic |
| S1 | CB | ALA- 198 | 3.6 | 0 | Hydrophobic |
| S | CG | MET- 199 | 3.83 | 0 | Hydrophobic |
| C14 | CD2 | LEU- 207 | 4.47 | 0 | Hydrophobic |
| F | CD1 | LEU- 207 | 3.41 | 0 | Hydrophobic |
| O1 | O3 | NAD- 1270 | 3.27 | 164.47 | H-Bond (Ligand Donor) |
| N | O2D | NAD- 1270 | 2.99 | 148.67 | H-Bond (Protein Donor) |
| C | C3N | NAD- 1270 | 4.08 | 0 | Hydrophobic |
| C5 | C2D | NAD- 1270 | 3.54 | 0 | Hydrophobic |
