1.500 Å
X-ray
2013-10-04
Name: | Obelin |
---|---|
ID: | OBL_OBELO |
AC: | Q27709 |
Organism: | Obelia longissima |
Reign: | Eukaryota |
TaxID: | 32570 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
B | 100 % |
B-Factor: | 19.755 |
---|---|
Number of residues: | 43 |
Including | |
Standard Amino Acids: | 42 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.880 | 415.125 |
% Hydrophobic | % Polar |
---|---|
75.61 | 24.39 |
According to VolSite |
HET Code: | CEI |
---|---|
Formula: | C25H21N3O3 |
Molecular weight: | 411.453 g/mol |
DrugBank ID: | DB04049 |
Buried Surface Area: | 77.24 % |
Polar Surface area: | 95.34 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 5 |
H-Bond Donors: | 3 |
Rings: | 4 |
Aromatic rings: | 4 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 6 |
X | Y | Z |
---|---|---|
20.501 | 45.5406 | 51.0748 |
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 |
O25 | ND1 | HIS- 22 | 2.73 | 159.76 | H-Bond (Ligand Donor) |
C24 | CE | MET- 25 | 3.59 | 0 | Hydrophobic |
C21 | CG | MET- 25 | 3.73 | 0 | Hydrophobic |
C22 | CB | MET- 25 | 3.36 | 0 | Hydrophobic |
C30 | CE | MET- 25 | 3.56 | 0 | Hydrophobic |
C29 | CE2 | PHE- 28 | 3.02 | 0 | Hydrophobic |
C28 | CD2 | LEU- 29 | 4.25 | 0 | Hydrophobic |
C23 | CD1 | LEU- 29 | 3.56 | 0 | Hydrophobic |
C26 | CB | ALA- 46 | 3.67 | 0 | Hydrophobic |
C26 | CD1 | ILE- 50 | 3.4 | 0 | Hydrophobic |
O25 | OH | TYR- 88 | 2.63 | 158.1 | H-Bond (Protein Donor) |
C21 | CZ2 | TRP- 92 | 3.36 | 0 | Hydrophobic |
C26 | CZ2 | TRP- 114 | 4.48 | 0 | Hydrophobic |
C11 | CG1 | VAL- 118 | 3.73 | 0 | Hydrophobic |
C12 | CG2 | VAL- 118 | 3.6 | 0 | Hydrophobic |
C16 | CG1 | VAL- 118 | 3.74 | 0 | Hydrophobic |
C29 | CB | SER- 142 | 3.61 | 0 | Hydrophobic |
C30 | CG2 | ILE- 144 | 4.11 | 0 | Hydrophobic |
C15 | CE | MET- 171 | 3.67 | 0 | Hydrophobic |
N4 | NE2 | HIS- 175 | 2.95 | 176.62 | H-Bond (Protein Donor) |
DuAr | DuAr | HIS- 175 | 3.72 | 0 | Aromatic Face/Face |
C14 | CB | HIS- 175 | 3.62 | 0 | Hydrophobic |
C21 | CE3 | TRP- 179 | 3.38 | 0 | Hydrophobic |
O33 | OH | TYR- 190 | 2.54 | 161.61 | H-Bond (Protein Donor) |
N1 | O | HOH- 301 | 2.95 | 164.79 | H-Bond (Ligand Donor) |