sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.190 Å
X-ray
2015-03-10
| Name: | Histone-lysine N-methyltransferase ASH1L |
|---|---|
| ID: | ASH1L_HUMAN |
| AC: | Q9NR48 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.1.1.43 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 36.733 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.765 | 553.500 |
| % Hydrophobic | % Polar |
|---|---|
| 35.37 | 64.63 |
| According to VolSite | |
| HET Code: | SAM |
|---|---|
| Formula: | C15H23N6O5S |
| Molecular weight: | 399.445 g/mol |
| DrugBank ID: | DB00118 |
| Buried Surface Area: | 74.01 % |
| Polar Surface area: | 189.77 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 9 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -16.7934 | 40.5446 | -20.1114 |
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 |
| N | O | TRP- 2152 | 2.64 | 168.93 | H-Bond (Ligand Donor) |
| OXT | N | TRP- 2152 | 2.89 | 143.83 | H-Bond (Protein Donor) |
| C4' | CB | ASP- 2192 | 3.99 | 0 | Hydrophobic |
| O2' | OD2 | ASP- 2192 | 2.66 | 155.36 | H-Bond (Ligand Donor) |
| O3' | N | HIS- 2193 | 3 | 144.39 | H-Bond (Protein Donor) |
| O | OH | TYR- 2194 | 2.52 | 151.91 | H-Bond (Protein Donor) |
| CB | CE2 | TYR- 2194 | 4.11 | 0 | Hydrophobic |
| SD | CE2 | TYR- 2194 | 3.66 | 0 | Hydrophobic |
| CE | CD2 | TYR- 2194 | 3.5 | 0 | Hydrophobic |
| CB | CD1 | PHE- 2215 | 4.13 | 0 | Hydrophobic |
| N | OD1 | ASN- 2217 | 2.9 | 146.59 | H-Bond (Ligand Donor) |
| N7 | N | HIS- 2218 | 3.05 | 158.18 | H-Bond (Protein Donor) |
| N6 | O | HIS- 2218 | 2.63 | 140.86 | H-Bond (Ligand Donor) |
| CE | CZ | TYR- 2255 | 4.18 | 0 | Hydrophobic |
| C5' | CE1 | TYR- 2255 | 3.71 | 0 | Hydrophobic |
| O2' | NE2 | GLN- 2266 | 3.14 | 138.81 | H-Bond (Protein Donor) |
| N1 | N | LYS- 2269 | 2.95 | 157.28 | H-Bond (Protein Donor) |
