sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.900 Å
X-ray
2005-12-08
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.520 | 9.680 | 9.800 | 0.140 | 9.800 | 7 |
| Name: | Serine/threonine-protein kinase B-raf |
|---|---|
| ID: | BRAF_HUMAN |
| AC: | P15056 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 18.610 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.287 | 637.875 |
| % Hydrophobic | % Polar |
|---|---|
| 59.26 | 40.74 |
| According to VolSite | |
| HET Code: | 215 |
|---|---|
| Formula: | C27H28N5O2 |
| Molecular weight: | 454.544 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 54.06 % |
| Polar Surface area: | 87.83 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 3 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -17.6342 | 5.05671 | -6.72029 |
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 |
| C6 | CG2 | ILE- 463 | 3.83 | 0 | Hydrophobic |
| C29 | CG2 | VAL- 471 | 4.4 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 471 | 3.85 | 0 | Hydrophobic |
| C8 | CG2 | VAL- 471 | 3.74 | 0 | Hydrophobic |
| C30 | CB | ALA- 481 | 4.04 | 0 | Hydrophobic |
| C9 | CB | ALA- 481 | 4.11 | 0 | Hydrophobic |
| C16 | CB | ALA- 481 | 4.04 | 0 | Hydrophobic |
| C10 | CD | LYS- 483 | 4.35 | 0 | Hydrophobic |
| C31 | CB | LYS- 483 | 3.52 | 0 | Hydrophobic |
| O34 | OE2 | GLU- 501 | 2.64 | 153.91 | H-Bond (Ligand Donor) |
| C16 | CD2 | LEU- 514 | 4.18 | 0 | Hydrophobic |
| C31 | CG2 | ILE- 527 | 4.28 | 0 | Hydrophobic |
| C31 | CG2 | THR- 529 | 3.41 | 0 | Hydrophobic |
| N14 | N | CYS- 532 | 2.71 | 157.66 | H-Bond (Protein Donor) |
| C10 | CB | ASP- 594 | 4.26 | 0 | Hydrophobic |
