2.400 Å
X-ray
1998-01-22
Name: | Cyclomaltodextrin glucanotransferase |
---|---|
ID: | CDGT1_BACCI |
AC: | P30920 |
Organism: | Bacillus circulans |
Reign: | Bacteria |
TaxID: | 1397 |
EC Number: | 2.4.1.19 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 22.175 |
---|---|
Number of residues: | 38 |
Including | |
Standard Amino Acids: | 35 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 3 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.415 | 671.625 |
% Hydrophobic | % Polar |
---|---|
42.21 | 57.79 |
According to VolSite |
HET Code: | BCD |
---|---|
Formula: | C42H70O35 |
Molecular weight: | 1134.984 g/mol |
DrugBank ID: | DB03995 |
Buried Surface Area: | 39.33 % |
Polar Surface area: | 554.05 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 35 |
H-Bond Donors: | 21 |
Rings: | 9 |
Aromatic rings: | 0 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 3 |
Rotatable Bonds: | 7 |
X | Y | Z |
---|---|---|
58.435 | 11.9471 | 8.88791 |
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 |
C65 | CZ | TYR- 89 | 3.81 | 0 | Hydrophobic |
C45 | CE2 | TYR- 89 | 4.14 | 0 | Hydrophobic |
C24 | CD2 | TYR- 100 | 3.85 | 0 | Hydrophobic |
O64 | NE1 | TRP- 101 | 2.72 | 147.69 | H-Bond (Protein Donor) |
C15 | CZ2 | TRP- 101 | 3.84 | 0 | Hydrophobic |
C61 | CG | PHE- 183 | 3.65 | 0 | Hydrophobic |
C62 | CE1 | PHE- 183 | 4.24 | 0 | Hydrophobic |
C67 | CE2 | PHE- 183 | 4.18 | 0 | Hydrophobic |
C62 | CD2 | LEU- 194 | 4.27 | 0 | Hydrophobic |
C63 | CD1 | LEU- 194 | 3.88 | 0 | Hydrophobic |
C63 | CE2 | TYR- 195 | 4.5 | 0 | Hydrophobic |
C64 | CD2 | TYR- 195 | 4.33 | 0 | Hydrophobic |
C66 | CD1 | TYR- 195 | 3.73 | 0 | Hydrophobic |
C67 | CE1 | TYR- 195 | 3.68 | 0 | Hydrophobic |
O65 | OD1 | ASP- 196 | 3.13 | 160.96 | H-Bond (Ligand Donor) |
C63 | CD1 | LEU- 197 | 4.48 | 0 | Hydrophobic |
C64 | CD1 | LEU- 197 | 3.83 | 0 | Hydrophobic |
O62 | NE2 | HIS- 233 | 2.97 | 159.54 | H-Bond (Ligand Donor) |
C22 | CD2 | PHE- 259 | 3.93 | 0 | Hydrophobic |
O23 | OD1 | ASP- 328 | 3.14 | 152.88 | H-Bond (Ligand Donor) |
O23 | OD2 | ASP- 328 | 2.86 | 142.81 | H-Bond (Ligand Donor) |
O33 | OD1 | ASP- 328 | 2.53 | 158.11 | H-Bond (Ligand Donor) |
O33 | OD2 | ASP- 328 | 3.37 | 129.28 | H-Bond (Ligand Donor) |
O34 | OD2 | ASP- 371 | 2.9 | 165.3 | H-Bond (Ligand Donor) |
O25 | OD2 | ASP- 371 | 3.36 | 147.97 | H-Bond (Ligand Donor) |
O24 | NH2 | ARG- 375 | 2.95 | 150.55 | H-Bond (Protein Donor) |
O24 | NH1 | ARG- 375 | 3.39 | 132.34 | H-Bond (Protein Donor) |
O25 | O | HOH- 753 | 3.25 | 146.46 | H-Bond (Protein Donor) |
O33 | O | HOH- 822 | 2.74 | 162.55 | H-Bond (Protein Donor) |
O24 | O | HOH- 870 | 2.77 | 155.06 | H-Bond (Protein Donor) |