sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.350 Å
X-ray
2009-05-01
| Name: | Hydroxymycolate synthase MmaA4 |
|---|---|
| ID: | MMAA4_MYCTU |
| AC: | Q79FX8 |
| Organism: | Mycobacterium tuberculosis |
| Reign: | Bacteria |
| TaxID: | 83332 |
| EC Number: | 2.1.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 79.820 |
|---|---|
| Number of residues: | 39 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.055 | 891.000 |
| % Hydrophobic | % Polar |
|---|---|
| 47.73 | 52.27 |
| According to VolSite | |
| HET Code: | B32 |
|---|---|
| Formula: | C22H39N6O3S |
| Molecular weight: | 467.648 g/mol |
| DrugBank ID: | DB07413 |
| Buried Surface Area: | 68.61 % |
| Polar Surface area: | 161.22 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 15 |
| X | Y | Z |
|---|---|---|
| -26.3841 | 8.51516 | 17.635 |
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 |
| O3' | N | GLY- 83 | 3.43 | 144.5 | H-Bond (Protein Donor) |
| O2' | OG1 | THR- 103 | 2.99 | 162.58 | H-Bond (Protein Donor) |
| O2' | N | LEU- 104 | 3.03 | 160.54 | H-Bond (Protein Donor) |
| O3' | OE1 | GLN- 108 | 3.02 | 150.48 | H-Bond (Ligand Donor) |
| N1 | N | TRP- 132 | 3.25 | 148.36 | H-Bond (Protein Donor) |
| N6 | OE2 | GLU- 133 | 3.25 | 159.9 | H-Bond (Ligand Donor) |
| CAX | CB | GLU- 146 | 4.48 | 0 | Hydrophobic |
| CBB | CB | GLU- 146 | 3.83 | 0 | Hydrophobic |
| NAZ | OE2 | GLU- 146 | 3.69 | 0 | Ionic (Ligand Cationic) |
| NAZ | O | GLU- 146 | 2.93 | 157.43 | H-Bond (Ligand Donor) |
| C1' | CB | ALA- 147 | 4.15 | 0 | Hydrophobic |
| C4' | CB | ALA- 147 | 4.14 | 0 | Hydrophobic |
| CAV | CG | GLU- 149 | 3.63 | 0 | Hydrophobic |
| CAW | CB | GLU- 149 | 4.28 | 0 | Hydrophobic |
| CAS | CB | SER- 178 | 3.57 | 0 | Hydrophobic |
| CAR | CD1 | ILE- 204 | 4.4 | 0 | Hydrophobic |
| CAT | CG2 | ILE- 204 | 3.51 | 0 | Hydrophobic |
| CAT | CE1 | PHE- 209 | 4.19 | 0 | Hydrophobic |
| CAU | CD1 | PHE- 209 | 4.11 | 0 | Hydrophobic |
| CAV | CE1 | PHE- 209 | 4.36 | 0 | Hydrophobic |
| CAW | CD1 | PHE- 209 | 3.65 | 0 | Hydrophobic |
| CAX | CE2 | PHE- 209 | 4.1 | 0 | Hydrophobic |
| CAU | CD2 | LEU- 214 | 4.04 | 0 | Hydrophobic |
| CAS | CD2 | LEU- 214 | 3.86 | 0 | Hydrophobic |
| CAP | CZ | TYR- 241 | 3.54 | 0 | Hydrophobic |
| CAP | CD1 | LEU- 245 | 4.48 | 0 | Hydrophobic |
| CAQ | CZ | TYR- 274 | 3.9 | 0 | Hydrophobic |
| CAR | SG | CYS- 278 | 3.92 | 0 | Hydrophobic |
| CAR | CE1 | PHE- 282 | 4.37 | 0 | Hydrophobic |
| CAP | CE1 | PHE- 282 | 3.56 | 0 | Hydrophobic |
