1.930 Å
X-ray
2003-08-06
Name: | Epothilone C/D epoxidase |
---|---|
ID: | C167_SORCE |
AC: | Q9KIZ4 |
Organism: | Sorangium cellulosum |
Reign: | Bacteria |
TaxID: | 56 |
EC Number: | 1.14 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 30.710 |
---|---|
Number of residues: | 44 |
Including | |
Standard Amino Acids: | 40 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 3 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.656 | 1252.125 |
% Hydrophobic | % Polar |
---|---|
62.53 | 37.47 |
According to VolSite |
HET Code: | EPB |
---|---|
Formula: | C27H41NO6S |
Molecular weight: | 507.683 g/mol |
DrugBank ID: | DB03010 |
Buried Surface Area: | 69.83 % |
Polar Surface area: | 137.49 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 7 |
H-Bond Donors: | 2 |
Rings: | 3 |
Aromatic rings: | 1 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 1 |
Rotatable Bonds: | 2 |
X | Y | Z |
---|---|---|
4.71874 | 39.9613 | 15.4512 |
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 |
C27 | CG | MET- 90 | 4.06 | 0 | Hydrophobic |
S1 | CB | LEU- 95 | 4.06 | 0 | Hydrophobic |
C27 | CD1 | PHE- 96 | 4.35 | 0 | Hydrophobic |
S1 | CB | PHE- 96 | 4.24 | 0 | Hydrophobic |
C91 | CE1 | PHE- 96 | 3.67 | 0 | Hydrophobic |
DuAr | DuAr | PHE- 96 | 3.79 | 0 | Aromatic Face/Face |
C21 | CB | ALA- 180 | 4.37 | 0 | Hydrophobic |
O14 | O | ALA- 180 | 2.6 | 149.35 | H-Bond (Ligand Donor) |
C21 | CD1 | LEU- 183 | 3.73 | 0 | Hydrophobic |
C27 | CD1 | LEU- 183 | 3.56 | 0 | Hydrophobic |
C30 | CB | LEU- 183 | 4.19 | 0 | Hydrophobic |
C28 | CD1 | LEU- 187 | 4.46 | 0 | Hydrophobic |
C29 | CG2 | VAL- 188 | 4.26 | 0 | Hydrophobic |
C28 | CG1 | VAL- 188 | 3.78 | 0 | Hydrophobic |
S1 | CB | ALA- 250 | 3.71 | 0 | Hydrophobic |
C21 | CB | ALA- 253 | 4.11 | 0 | Hydrophobic |
C3 | CB | ALA- 254 | 3.8 | 0 | Hydrophobic |
C4 | CG2 | THR- 258 | 3.64 | 0 | Hydrophobic |
C5 | CG2 | THR- 258 | 4.06 | 0 | Hydrophobic |
C51 | CD2 | LEU- 301 | 3.23 | 0 | Hydrophobic |
C7 | CD2 | LEU- 301 | 4.12 | 0 | Hydrophobic |
O10 | O | GLY- 304 | 2.86 | 170.45 | H-Bond (Ligand Donor) |
C8 | CB | THR- 305 | 3.44 | 0 | Hydrophobic |
C28 | CG1 | VAL- 306 | 3.98 | 0 | Hydrophobic |
C28 | CZ | PHE- 327 | 3.89 | 0 | Hydrophobic |
C15 | CB | ALA- 402 | 3.52 | 0 | Hydrophobic |
C10 | CB | ALA- 402 | 4.44 | 0 | Hydrophobic |
C29 | CB | ALA- 402 | 4.08 | 0 | Hydrophobic |
C51 | CE2 | PHE- 403 | 3.67 | 0 | Hydrophobic |