sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.950 Å
X-ray
2011-04-01
| Name: | cAMP-activated global transcriptional regulator CRP |
|---|---|
| ID: | CRP_ECOLI |
| AC: | P0ACJ8 |
| Organism: | Escherichia coli |
| Reign: | Bacteria |
| TaxID: | 83333 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 15 % |
| B | 85 % |
| B-Factor: | 49.428 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.786 | 236.250 |
| % Hydrophobic | % Polar |
|---|---|
| 57.14 | 42.86 |
| According to VolSite | |
| HET Code: | CMP |
|---|---|
| Formula: | C10H11N5O6P |
| Molecular weight: | 328.198 g/mol |
| DrugBank ID: | DB02527 |
| Buried Surface Area: | 84.8 % |
| Polar Surface area: | 167.48 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 10 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 21.6662 | 40.0425 | 43.2161 |
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 |
| C5' | CG2 | ILE- 30 | 3.72 | 0 | Hydrophobic |
| C4' | CD1 | ILE- 30 | 4.23 | 0 | Hydrophobic |
| C1' | CG1 | VAL- 49 | 3.96 | 0 | Hydrophobic |
| C4' | CG2 | ILE- 70 | 4.4 | 0 | Hydrophobic |
| O2' | N | GLY- 71 | 2.95 | 148.94 | H-Bond (Protein Donor) |
| O2' | OE1 | GLU- 72 | 2.73 | 171.79 | H-Bond (Ligand Donor) |
| C2' | CD1 | LEU- 73 | 4.1 | 0 | Hydrophobic |
| O2P | NH1 | ARG- 82 | 2.66 | 156.91 | H-Bond (Protein Donor) |
| C5' | CB | ARG- 82 | 4.39 | 0 | Hydrophobic |
| O1P | N | SER- 83 | 3.24 | 158.67 | H-Bond (Protein Donor) |
| O1P | OG | SER- 83 | 2.96 | 154.8 | H-Bond (Protein Donor) |
| O5' | N | SER- 83 | 3.31 | 140.03 | H-Bond (Protein Donor) |
| C4' | CG2 | VAL- 86 | 3.77 | 0 | Hydrophobic |
| N6 | OG1 | THR- 127 | 3.02 | 173.96 | H-Bond (Ligand Donor) |
| N7 | OG | SER- 128 | 3.1 | 158.39 | H-Bond (Protein Donor) |
| N6 | OG | SER- 128 | 2.5 | 171.16 | H-Bond (Ligand Donor) |
