sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
Å
NMR
2011-01-03
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 4.710 | 4.720 | 4.720 | 0.000 | 4.720 | 2 |
| Name: | CREB-binding protein |
|---|---|
| ID: | CBP_HUMAN |
| AC: | Q92793 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 0.000 |
|---|---|
| Number of residues: | 18 |
| Including | |
| Standard Amino Acids: | 18 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.705 | 374.625 |
| % Hydrophobic | % Polar |
|---|---|
| 63.06 | 36.94 |
| According to VolSite | |
| HET Code: | J28 |
|---|---|
| Formula: | C15H16N3O4S |
| Molecular weight: | 334.370 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 42.12 % |
| Polar Surface area: | 136.54 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 14.885 | -0.533565 | 5.27161 |
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 |
| CN | CD1 | LEU- 1109 | 3.81 | 0 | Hydrophobic |
| CP | CB | PRO- 1110 | 3.58 | 0 | Hydrophobic |
| CP | CD1 | LEU- 1120 | 3.41 | 0 | Hydrophobic |
| CI1 | CD2 | LEU- 1120 | 3.83 | 0 | Hydrophobic |
| CD2 | CD1 | LEU- 1120 | 3.23 | 0 | Hydrophobic |
| CI2 | CD2 | LEU- 1120 | 3.52 | 0 | Hydrophobic |
| CM | CD1 | ILE- 1122 | 3.32 | 0 | Hydrophobic |
| CM | CE2 | TYR- 1125 | 3.43 | 0 | Hydrophobic |
| CM | CE1 | TYR- 1167 | 3.59 | 0 | Hydrophobic |
| OH | ND2 | ASN- 1168 | 3.11 | 144.02 | H-Bond (Protein Donor) |
| OC1 | NH1 | ARG- 1173 | 3.39 | 140.75 | H-Bond (Protein Donor) |
| CD2 | CG1 | VAL- 1174 | 4.27 | 0 | Hydrophobic |
