sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.690 Å
X-ray
2013-09-23
| Name: | Biotin carboxylase |
|---|---|
| ID: | ACCC_HAEIN |
| AC: | P43873 |
| Organism: | Haemophilus influenzae |
| Reign: | Bacteria |
| TaxID: | 71421 |
| EC Number: | 6.3.4.14 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 43.718 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.648 | 388.125 |
| % Hydrophobic | % Polar |
|---|---|
| 55.65 | 44.35 |
| According to VolSite | |
| HET Code: | ACP |
|---|---|
| Formula: | C11H14N5O12P3 |
| Molecular weight: | 501.176 g/mol |
| DrugBank ID: | DB03909 |
| Buried Surface Area: | 46.19 % |
| Polar Surface area: | 310.64 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 16 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 4 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| 70.0018 | -79.2427 | 13.0435 |
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 |
| N7 | NZ | LYS- 159 | 3.04 | 172.01 | H-Bond (Protein Donor) |
| C5' | SD | MET- 169 | 3.87 | 0 | Hydrophobic |
| N6 | OE2 | GLU- 201 | 2.94 | 165.56 | H-Bond (Ligand Donor) |
| N6 | O | LYS- 202 | 2.86 | 162.74 | H-Bond (Ligand Donor) |
| N1 | N | LEU- 204 | 3.05 | 154.9 | H-Bond (Protein Donor) |
| C2' | CD2 | LEU- 278 | 4.48 | 0 | Hydrophobic |
| C3' | CD1 | ILE- 287 | 4.16 | 0 | Hydrophobic |
