sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.050 Å
X-ray
2011-01-16
| Name: | Receptor-type tyrosine-protein phosphatase gamma |
|---|---|
| ID: | PTPRG_HUMAN |
| AC: | P23470 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 3.1.3.48 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 37.817 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.262 | 533.250 |
| % Hydrophobic | % Polar |
|---|---|
| 63.92 | 36.08 |
| According to VolSite | |
| HET Code: | NX5 |
|---|---|
| Formula: | C14H9Cl2O2S |
| Molecular weight: | 312.191 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 73.07 % |
| Polar Surface area: | 65.42 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 18.9253 | 29.2363 | 60.2119 |
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 |
| CL10 | CG2 | ILE- 950 | 3.67 | 0 | Hydrophobic |
| CL11 | CD1 | ILE- 950 | 4.16 | 0 | Hydrophobic |
| C9 | CG2 | ILE- 950 | 3.57 | 0 | Hydrophobic |
| C6 | CB | TYR- 1023 | 4.41 | 0 | Hydrophobic |
| CL10 | CD1 | TYR- 1023 | 4.14 | 0 | Hydrophobic |
| S2 | CZ3 | TRP- 1026 | 3.87 | 0 | Hydrophobic |
| C7 | CH2 | TRP- 1026 | 3.31 | 0 | Hydrophobic |
| C15 | CG1 | VAL- 1031 | 3.54 | 0 | Hydrophobic |
| C16 | CB | VAL- 1031 | 4.2 | 0 | Hydrophobic |
| C14 | CG2 | VAL- 1031 | 3.59 | 0 | Hydrophobic |
| C3 | CG | PRO- 1032 | 3.59 | 0 | Hydrophobic |
| C7 | CG | PRO- 1032 | 4.37 | 0 | Hydrophobic |
| C1 | CG | PRO- 1032 | 3.78 | 0 | Hydrophobic |
| CL11 | CG1 | VAL- 1038 | 4 | 0 | Hydrophobic |
| C7 | CG2 | VAL- 1038 | 3.62 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 1038 | 3.52 | 0 | Hydrophobic |
| CL10 | CD2 | PHE- 1041 | 3.37 | 0 | Hydrophobic |
| S2 | CG | ARG- 1066 | 4 | 0 | Hydrophobic |
| O19 | NE | ARG- 1066 | 2.79 | 143.93 | H-Bond (Protein Donor) |
| O19 | NH2 | ARG- 1066 | 3.4 | 125.07 | H-Bond (Protein Donor) |
| O19 | CZ | ARG- 1066 | 3.5 | 0 | Ionic (Protein Cationic) |
| CL11 | CG2 | THR- 1069 | 4.03 | 0 | Hydrophobic |
| C5 | CG2 | THR- 1069 | 3.84 | 0 | Hydrophobic |
| CL10 | CD1 | TYR- 1070 | 4.42 | 0 | Hydrophobic |
| CL11 | CB | TYR- 1070 | 3.53 | 0 | Hydrophobic |
| CL11 | CD1 | ILE- 1073 | 4.28 | 0 | Hydrophobic |
| C14 | CB | GLU- 1107 | 3.62 | 0 | Hydrophobic |
| O18 | NE2 | GLN- 1108 | 2.7 | 148.15 | H-Bond (Protein Donor) |
| C16 | CG | GLN- 1108 | 3.79 | 0 | Hydrophobic |
| C15 | CG | GLN- 1108 | 3.92 | 0 | Hydrophobic |
| C3 | CE2 | PHE- 1111 | 3.64 | 0 | Hydrophobic |
| C12 | CB | PHE- 1111 | 3.85 | 0 | Hydrophobic |
