2.900 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 |
---|---|
A | 100 % |
B-Factor: | 52.144 |
---|---|
Number of residues: | 31 |
Including | |
Standard Amino Acids: | 30 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 0 |
Cofactors: | |
Metals: | ZN |
Ligandability | Volume (Å3) |
---|---|
1.032 | 776.250 |
% Hydrophobic | % Polar |
---|---|
46.52 | 53.48 |
According to VolSite |
HET Code: | SAM |
---|---|
Formula: | C15H23N6O5S |
Molecular weight: | 399.445 g/mol |
DrugBank ID: | DB00118 |
Buried Surface Area: | 74.29 % |
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 |
---|---|---|
13.0815 | -8.4587 | 30.4202 |
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 | LYS- 2150 | 2.77 | 140.21 | H-Bond (Ligand Donor) |
N | O | TRP- 2152 | 2.87 | 136.24 | H-Bond (Ligand Donor) |
OXT | N | TRP- 2152 | 2.8 | 151.2 | H-Bond (Protein Donor) |
O2' | OD1 | ASP- 2192 | 2.68 | 157.64 | H-Bond (Ligand Donor) |
SD | CB | ASP- 2192 | 4.26 | 0 | Hydrophobic |
C4' | CB | ASP- 2192 | 3.83 | 0 | Hydrophobic |
O | OH | TYR- 2194 | 3.24 | 158.59 | H-Bond (Protein Donor) |
SD | CE2 | TYR- 2194 | 3.71 | 0 | Hydrophobic |
CE | CD2 | TYR- 2194 | 3.74 | 0 | Hydrophobic |
N | OD1 | ASN- 2217 | 2.68 | 155.4 | H-Bond (Ligand Donor) |
N7 | N | HIS- 2218 | 3.02 | 158.15 | H-Bond (Protein Donor) |
N6 | O | HIS- 2218 | 2.9 | 142.25 | H-Bond (Ligand Donor) |
CE | CZ | TYR- 2255 | 4.34 | 0 | Hydrophobic |
C5' | CE1 | TYR- 2255 | 3.98 | 0 | Hydrophobic |
CE | CE | MET- 2259 | 4.38 | 0 | Hydrophobic |
O3' | OE1 | GLN- 2266 | 2.72 | 152.35 | H-Bond (Ligand Donor) |
O2' | NE2 | GLN- 2266 | 3.1 | 159.57 | H-Bond (Protein Donor) |
N1 | N | LYS- 2269 | 2.85 | 163.67 | H-Bond (Protein Donor) |