sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.600 Å
X-ray
2011-05-11
| 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 | 12 % |
| B | 88 % |
| B-Factor: | 24.128 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.068 | 752.625 |
| % Hydrophobic | % Polar |
|---|---|
| 46.64 | 53.36 |
| According to VolSite | |
| HET Code: | CMP |
|---|---|
| Formula: | C10H11N5O6P |
| Molecular weight: | 328.198 g/mol |
| DrugBank ID: | DB02527 |
| Buried Surface Area: | 83.83 % |
| 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 |
|---|---|---|
| 22.0235 | 40.471 | 43.5804 |
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 | 4.18 | 0 | Hydrophobic |
| C1' | CG1 | VAL- 49 | 3.88 | 0 | Hydrophobic |
| C4' | CG2 | ILE- 70 | 4.33 | 0 | Hydrophobic |
| O2' | N | GLY- 71 | 2.82 | 146.81 | H-Bond (Protein Donor) |
| O2' | OE2 | GLU- 72 | 2.58 | 155.38 | H-Bond (Ligand Donor) |
| O3' | N | LEU- 73 | 3.47 | 162.19 | H-Bond (Protein Donor) |
| C3' | CD1 | LEU- 73 | 3.73 | 0 | Hydrophobic |
| O2P | NH1 | ARG- 82 | 2.92 | 163.37 | H-Bond (Protein Donor) |
| O1P | N | SER- 83 | 2.92 | 160.71 | H-Bond (Protein Donor) |
| O1P | OG | SER- 83 | 2.78 | 155.32 | H-Bond (Protein Donor) |
| C5' | CB | ALA- 84 | 4.21 | 0 | Hydrophobic |
| C4' | CG2 | VAL- 86 | 4.07 | 0 | Hydrophobic |
| N6 | OG1 | THR- 127 | 3.07 | 161.13 | H-Bond (Ligand Donor) |
| N6 | OG | SER- 128 | 2.93 | 151.71 | H-Bond (Ligand Donor) |
| O1P | O | HOH- 216 | 2.85 | 166.42 | H-Bond (Protein Donor) |
