sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.500 Å
X-ray
2012-11-16
| 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: | 15.339 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.076 | 1606.500 |
| % Hydrophobic | % Polar |
|---|---|
| 43.07 | 56.93 |
| According to VolSite | |
| HET Code: | CMP |
|---|---|
| Formula: | C10H11N5O6P |
| Molecular weight: | 328.198 g/mol |
| DrugBank ID: | DB02527 |
| Buried Surface Area: | 84.1 % |
| 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 |
|---|---|---|
| 8.67473 | -33.1865 | 11.5225 |
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- 31 | 3.99 | 0 | Hydrophobic |
| C4' | CD1 | ILE- 31 | 4.42 | 0 | Hydrophobic |
| C1' | CG1 | VAL- 50 | 3.99 | 0 | Hydrophobic |
| O2' | N | GLY- 72 | 2.89 | 147.2 | H-Bond (Protein Donor) |
| O2' | OE2 | GLU- 73 | 3.47 | 143.43 | H-Bond (Ligand Donor) |
| C3' | CD1 | LEU- 74 | 3.76 | 0 | Hydrophobic |
| C2' | CG | LEU- 74 | 3.99 | 0 | Hydrophobic |
| O3' | N | LEU- 74 | 3.46 | 164.44 | H-Bond (Protein Donor) |
| O2P | NH1 | ARG- 83 | 2.8 | 159.05 | H-Bond (Protein Donor) |
| O1P | N | SER- 84 | 2.94 | 162.41 | H-Bond (Protein Donor) |
| O1P | OG | SER- 84 | 2.94 | 151.62 | H-Bond (Protein Donor) |
| C5' | CB | ALA- 85 | 4.19 | 0 | Hydrophobic |
| C4' | CG2 | VAL- 87 | 3.88 | 0 | Hydrophobic |
| N6 | OG1 | THR- 128 | 2.93 | 161.12 | H-Bond (Ligand Donor) |
| N6 | OG | SER- 129 | 2.86 | 159.58 | H-Bond (Ligand Donor) |
| O1P | O | HOH- 413 | 2.84 | 179.97 | H-Bond (Protein Donor) |
