1.700 Å
X-ray
2005-05-26
Name: | 3-dehydroquinate dehydratase |
---|---|
ID: | AROQ_STRCO |
AC: | P15474 |
Organism: | Streptomyces coelicolor / M145) |
Reign: | Bacteria |
TaxID: | 100226 |
EC Number: | 4.2.1.10 |
Chain Name: | Percentage of Residues within binding site |
---|---|
J | 9 % |
L | 91 % |
B-Factor: | 14.690 |
---|---|
Number of residues: | 35 |
Including | |
Standard Amino Acids: | 34 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.014 | 364.500 |
% Hydrophobic | % Polar |
---|---|
38.89 | 61.11 |
According to VolSite |
HET Code: | CA2 |
---|---|
Formula: | C16H21O6 |
Molecular weight: | 309.334 g/mol |
DrugBank ID: | DB04656 |
Buried Surface Area: | 82.11 % |
Polar Surface area: | 110.05 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 6 |
H-Bond Donors: | 3 |
Rings: | 2 |
Aromatic rings: | 1 |
Anionic atoms: | 1 |
Cationic atoms: | 0 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 6 |
X | Y | Z |
---|---|---|
-1.43436 | -14.0475 | 24.5837 |
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 |
C10 | CB | ASN- 2016 | 3.46 | 0 | Hydrophobic |
C12 | CD2 | LEU- 2017 | 4.38 | 0 | Hydrophobic |
C9 | CD2 | LEU- 2017 | 3.84 | 0 | Hydrophobic |
C16 | CB | LEU- 2019 | 3.67 | 0 | Hydrophobic |
C13 | CD1 | LEU- 2020 | 3.86 | 0 | Hydrophobic |
C15 | CG | ARG- 2023 | 3.65 | 0 | Hydrophobic |
C2 | CE2 | TYR- 2028 | 4.09 | 0 | Hydrophobic |
C13 | CD1 | TYR- 2028 | 3.25 | 0 | Hydrophobic |
C14 | CB | TYR- 2028 | 3.94 | 0 | Hydrophobic |
O2 | ND2 | ASN- 2079 | 2.74 | 149.29 | H-Bond (Protein Donor) |
O3 | OD1 | ASN- 2079 | 2.81 | 130.29 | H-Bond (Ligand Donor) |
C3 | CB | ALA- 2081 | 4.05 | 0 | Hydrophobic |
C9 | CB | ALA- 2081 | 4.15 | 0 | Hydrophobic |
O5 | NE2 | HIS- 2085 | 2.6 | 169.56 | H-Bond (Ligand Donor) |
O2 | N | ILE- 2107 | 2.84 | 159.78 | H-Bond (Protein Donor) |
O1 | OG | SER- 2108 | 2.8 | 157.09 | H-Bond (Protein Donor) |
O1 | N | SER- 2108 | 2.96 | 160.32 | H-Bond (Protein Donor) |
C6 | CG2 | ILE- 2110 | 3.79 | 0 | Hydrophobic |
O5 | NH1 | ARG- 2117 | 3.13 | 155.6 | H-Bond (Protein Donor) |
O4 | OD2 | ASP- 2292 | 2.66 | 148.9 | H-Bond (Ligand Donor) |
C16 | CG2 | THR- 2296 | 4.35 | 0 | Hydrophobic |