sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.950 Å
X-ray
2009-09-18
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 5.390 | 7.350 | 7.850 | 1.140 | 8.300 | 4 |
| Name: | Nitric oxide synthase, brain |
|---|---|
| ID: | NOS1_RAT |
| AC: | P29476 |
| Organism: | Rattus norvegicus |
| Reign: | Eukaryota |
| TaxID: | 10116 |
| EC Number: | 1.14.13.39 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 4 % |
| B | 96 % |
| B-Factor: | 33.822 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 1 |
| Cofactors: | H4B |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.472 | 1967.625 |
| % Hydrophobic | % Polar |
|---|---|
| 41.51 | 58.49 |
| According to VolSite | |
| HET Code: | JI4 |
|---|---|
| Formula: | C21H31FN5 |
| Molecular weight: | 372.503 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 64.86 % |
| Polar Surface area: | 79.58 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 16.124 | 4.07641 | 56.8826 |
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 |
| F13 | CB | MET- 336 | 3.68 | 0 | Hydrophobic |
| C12 | CE | MET- 336 | 3.5 | 0 | Hydrophobic |
| C13 | CG | LEU- 337 | 4.04 | 0 | Hydrophobic |
| F13 | CD2 | LEU- 337 | 3.41 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 337 | 4.17 | 0 | Hydrophobic |
| C41 | CB | PRO- 565 | 4.28 | 0 | Hydrophobic |
| C51 | CG | PRO- 565 | 3.86 | 0 | Hydrophobic |
| C31 | CG2 | VAL- 567 | 3.61 | 0 | Hydrophobic |
| C4' | CG2 | VAL- 567 | 3.93 | 0 | Hydrophobic |
| C81 | CD1 | PHE- 584 | 3.64 | 0 | Hydrophobic |
| N61 | O | TRP- 587 | 2.72 | 149.85 | H-Bond (Ligand Donor) |
| N1' | OE1 | GLU- 592 | 3 | 149.39 | H-Bond (Ligand Donor) |
| N11 | OE2 | GLU- 592 | 3.46 | 131.55 | H-Bond (Ligand Donor) |
| N11 | OE1 | GLU- 592 | 2.54 | 174.28 | H-Bond (Ligand Donor) |
| N61 | OE2 | GLU- 592 | 2.78 | 168.9 | H-Bond (Ligand Donor) |
| N1' | OE1 | GLU- 592 | 3 | 0 | Ionic (Ligand Cationic) |
| C4 | CH2 | TRP- 678 | 3.76 | 0 | Hydrophobic |
| N2 | OH | TYR- 706 | 3.45 | 120.66 | H-Bond (Ligand Donor) |
| F13 | CE1 | TYR- 706 | 4.04 | 0 | Hydrophobic |
| N1' | O | HOH- 1001 | 2.78 | 166.84 | H-Bond (Ligand Donor) |
