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
1997-03-25
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.130 | 9.130 | 9.130 | 0.000 | 9.130 | 2 |
| 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: | 17.558 |
|---|---|
| Number of residues: | 48 |
| Including | |
| Standard Amino Acids: | 46 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.577 | 877.500 |
| % Hydrophobic | % Polar |
|---|---|
| 57.31 | 42.69 |
| According to VolSite | |
| HET Code: | ZID |
|---|---|
| Formula: | C27H29N8O15P2 |
| Molecular weight: | 767.511 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 67.64 % |
| Polar Surface area: | 373.5 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 20 |
| H-Bond Donors: | 6 |
| Rings: | 6 |
| Aromatic rings: | 4 |
| Anionic atoms: | 2 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 3 |
| Rotatable Bonds: | 13 |
| X | Y | Z |
|---|---|---|
| -4.34656 | 34.6694 | 13.4337 |
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 | 3.98 | 0 | Hydrophobic |
| C2B | CD1 | ILE- 16 | 4.27 | 0 | Hydrophobic |
| O2A | OG | SER- 20 | 2.8 | 169.52 | H-Bond (Protein Donor) |
| O2N | N | ILE- 21 | 2.9 | 156.79 | H-Bond (Protein Donor) |
| C5D | CG2 | ILE- 21 | 3.88 | 0 | Hydrophobic |
| N6A | OD1 | ASP- 64 | 3.03 | 127.22 | H-Bond (Ligand Donor) |
| N1A | N | VAL- 65 | 3.12 | 163.73 | H-Bond (Protein Donor) |
| C4D | CB | MET- 147 | 3.74 | 0 | Hydrophobic |
| C1D | CB | MET- 147 | 3.8 | 0 | Hydrophobic |
| C3Z | CB | PHE- 149 | 3.61 | 0 | Hydrophobic |
| O2D | NZ | LYS- 165 | 3.24 | 161.62 | H-Bond (Protein Donor) |
| N7N | O | ILE- 194 | 3.3 | 161.09 | H-Bond (Ligand Donor) |
| O2N | O | HOH- 404 | 3.34 | 161.57 | H-Bond (Protein Donor) |
| O3D | O | HOH- 424 | 3.16 | 151.53 | H-Bond (Ligand Donor) |
