sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2004-12-20
| Name: | UDP-N-acetylglucosamine 1-carboxyvinyltransferase |
|---|---|
| ID: | MURA_ENTCC |
| AC: | P33038 |
| Organism: | Enterobacter cloacae subsp. cloacae |
| Reign: | Bacteria |
| TaxID: | 716541 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 100 % |
| B-Factor: | 26.349 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.873 | 759.375 |
| % Hydrophobic | % Polar |
|---|---|
| 55.56 | 44.44 |
| According to VolSite | |
| HET Code: | TAV |
|---|---|
| Formula: | C32H24N2O10S2 |
| Molecular weight: | 660.670 g/mol |
| DrugBank ID: | DB01879 |
| Buried Surface Area: | 48.25 % |
| Polar Surface area: | 206.86 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 10 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 5 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 11 |
| X | Y | Z |
|---|---|---|
| -73.4728 | 2.78676 | 121.445 |
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 |
| O53 | NZ | LYS- 22 | 2.99 | 137.79 | H-Bond (Protein Donor) |
| C35 | CB | ASN- 23 | 3.64 | 0 | Hydrophobic |
| C45 | CB | ASN- 23 | 3.65 | 0 | Hydrophobic |
| C2 | CD | ARG- 91 | 3.97 | 0 | Hydrophobic |
| C9 | CD | ARG- 91 | 3.78 | 0 | Hydrophobic |
| C5 | CB | ARG- 91 | 3.71 | 0 | Hydrophobic |
| C24 | CD | ARG- 91 | 4 | 0 | Hydrophobic |
| C10 | CG | ARG- 91 | 3.61 | 0 | Hydrophobic |
| C21 | CB | ARG- 91 | 3.95 | 0 | Hydrophobic |
| C21 | CB | ALA- 92 | 4.16 | 0 | Hydrophobic |
| C6 | CG2 | ILE- 94 | 3.35 | 0 | Hydrophobic |
| C21 | CH2 | TRP- 95 | 3.24 | 0 | Hydrophobic |
| C2 | CB | PRO- 121 | 3.22 | 0 | Hydrophobic |
| C5 | CG2 | VAL- 122 | 3.79 | 0 | Hydrophobic |
| O54 | NE2 | HIS- 125 | 3.09 | 167.72 | H-Bond (Protein Donor) |
| C32 | CG2 | VAL- 163 | 4.21 | 0 | Hydrophobic |
| C41 | CG1 | VAL- 163 | 3.73 | 0 | Hydrophobic |
| C32 | CG | GLU- 188 | 3.86 | 0 | Hydrophobic |
| C33 | CB | GLU- 190 | 4.46 | 0 | Hydrophobic |
