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
2010-05-03
| Name: | Baculoviral IAP repeat-containing protein 2 |
|---|---|
| ID: | BIRC2_HUMAN |
| AC: | Q13490 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 6.3.2 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 74 % |
| B | 7 % |
| C | 19 % |
| B-Factor: | 43.348 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.285 | 1424.250 |
| % Hydrophobic | % Polar |
|---|---|
| 34.36 | 65.64 |
| According to VolSite | |
| HET Code: | SMK |
|---|---|
| Formula: | C29H41N5O3 |
| Molecular weight: | 507.668 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 52.21 % |
| Polar Surface area: | 133.79 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 4 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 32.207 | -10.8796 | 14.678 |
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 |
| CAK | CB | ASP- 297 | 3.96 | 0 | Hydrophobic |
| CAH | CG | LYS- 299 | 4.38 | 0 | Hydrophobic |
| NAX | O | GLY- 306 | 2.91 | 152.38 | H-Bond (Ligand Donor) |
| CAA | CB | LEU- 307 | 4.08 | 0 | Hydrophobic |
| NAY | O | ARG- 308 | 3.21 | 133.7 | H-Bond (Ligand Donor) |
| OAF | N | ARG- 308 | 3.19 | 164.42 | H-Bond (Protein Donor) |
| CAO | CG | ARG- 308 | 3.96 | 0 | Hydrophobic |
| CAK | CB | ARG- 308 | 4.36 | 0 | Hydrophobic |
| CAA | CZ3 | TRP- 310 | 3.74 | 0 | Hydrophobic |
| CB | CE3 | TRP- 310 | 4.08 | 0 | Hydrophobic |
| N | OE2 | GLU- 311 | 3.6 | 0 | Ionic (Ligand Cationic) |
| N | OD2 | ASP- 314 | 3.21 | 165.1 | H-Bond (Ligand Donor) |
| N | OD2 | ASP- 314 | 3.21 | 0 | Ionic (Ligand Cationic) |
| CAA | CG | GLU- 319 | 3.79 | 0 | Hydrophobic |
| CAT | CZ2 | TRP- 323 | 3.97 | 0 | Hydrophobic |
| CAU | CH2 | TRP- 323 | 4.16 | 0 | Hydrophobic |
| CAV | CE3 | TRP- 323 | 3.77 | 0 | Hydrophobic |
| CAW | CD2 | TRP- 323 | 4.2 | 0 | Hydrophobic |
| CAU | CD2 | LEU- 353 | 4.38 | 0 | Hydrophobic |
| CAV | CD2 | LEU- 353 | 4.32 | 0 | Hydrophobic |
| CAV | CD2 | LEU- 354 | 3.91 | 0 | Hydrophobic |
