sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2011-06-14
| Name: | Uncharacterized protein |
|---|---|
| ID: | Q55QV6_CRYNB |
| AC: | Q55QV6 |
| Organism: | Cryptococcus neoformans var. neoformans serotype D |
| Reign: | Eukaryota |
| TaxID: | 283643 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 19 % |
| B | 81 % |
| B-Factor: | 31.736 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.948 | 776.250 |
| % Hydrophobic | % Polar |
|---|---|
| 49.13 | 50.87 |
| According to VolSite | |
| HET Code: | 3FY |
|---|---|
| Formula: | C25H29BrN6O2S |
| Molecular weight: | 557.506 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 41.09 % |
| Polar Surface area: | 84.64 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 10 |
| X | Y | Z |
|---|---|---|
| 35.8796 | -36.616 | -4.66546 |
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 |
| CAJ | CD2 | LEU- 84 | 4.18 | 0 | Hydrophobic |
| BRAF | CD1 | LEU- 84 | 3.72 | 0 | Hydrophobic |
| CAH | CD2 | LEU- 84 | 3.81 | 0 | Hydrophobic |
| CAG | CB | SER- 87 | 3.6 | 0 | Hydrophobic |
| CAA | CE2 | TRP- 90 | 4.22 | 0 | Hydrophobic |
| CAI | CB | TRP- 90 | 4.28 | 0 | Hydrophobic |
| CAA | CZ2 | TRP- 94 | 4.28 | 0 | Hydrophobic |
| BRAF | CZ3 | TRP- 94 | 4.04 | 0 | Hydrophobic |
| CAB | CD2 | TYR- 109 | 4.28 | 0 | Hydrophobic |
| OAE | OH | TYR- 109 | 3.24 | 141.29 | H-Bond (Protein Donor) |
| BRAF | CB | ASP- 407 | 3.63 | 0 | Hydrophobic |
| CAK | CB | ASP- 407 | 4.29 | 0 | Hydrophobic |
| CAK | CB | TYR- 409 | 4.1 | 0 | Hydrophobic |
| CAZ | CB | TYR- 409 | 3.56 | 0 | Hydrophobic |
| CAJ | CB | TYR- 409 | 3.7 | 0 | Hydrophobic |
| NAW | ZN | ZN- 521 | 2.03 | 0 | Metal Acceptor |
| DuAr | ZN | ZN- 521 | 3.11 | 77.99 | Pi/Cation |
