1.900 Å
X-ray
2006-09-27
Name: | Dihydropteroate synthase |
---|---|
ID: | Q5SLV2_THET8 |
AC: | Q5SLV2 |
Organism: | Thermus thermophilus |
Reign: | Bacteria |
TaxID: | 300852 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
B | 100 % |
B-Factor: | 35.012 |
---|---|
Number of residues: | 31 |
Including | |
Standard Amino Acids: | 30 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.237 | 489.375 |
% Hydrophobic | % Polar |
---|---|
37.24 | 62.76 |
According to VolSite |
HET Code: | HH2 |
---|---|
Formula: | C7H6N5O8P2 |
Molecular weight: | 350.099 g/mol |
DrugBank ID: | DB04047 |
Buried Surface Area: | 58.95 % |
Polar Surface area: | 234.65 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 12 |
H-Bond Donors: | 2 |
Rings: | 2 |
Aromatic rings: | 1 |
Anionic atoms: | 3 |
Cationic atoms: | 0 |
Rule of Five Violation: | 1 |
Rotatable Bonds: | 5 |
X | Y | Z |
---|---|---|
-3.406 | 40.059 | -7.33718 |
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 |
N4 | OD2 | ASP- 109 | 2.96 | 162 | H-Bond (Ligand Donor) |
N5 | ND2 | ASN- 128 | 3.06 | 156.94 | H-Bond (Protein Donor) |
N6 | OD1 | ASN- 128 | 2.7 | 166.45 | H-Bond (Ligand Donor) |
N6 | OD2 | ASP- 197 | 3 | 133.32 | H-Bond (Ligand Donor) |
N7 | OD2 | ASP- 197 | 2.58 | 155.41 | H-Bond (Ligand Donor) |
C11 | CZ | PHE- 202 | 3.7 | 0 | Hydrophobic |
N1 | NZ | LYS- 233 | 3.1 | 147.32 | H-Bond (Protein Donor) |
O4 | NH1 | ARG- 268 | 3.48 | 134.96 | H-Bond (Protein Donor) |
O5P | NH1 | ARG- 268 | 2.67 | 124.29 | H-Bond (Protein Donor) |
O5P | NH2 | ARG- 268 | 2.68 | 123.75 | H-Bond (Protein Donor) |
O6P | NH2 | ARG- 268 | 3.1 | 157.54 | H-Bond (Protein Donor) |
O5P | CZ | ARG- 268 | 3.01 | 0 | Ionic (Protein Cationic) |
O6P | CZ | ARG- 268 | 3.9 | 0 | Ionic (Protein Cationic) |
O3P | NE2 | HIS- 270 | 3.45 | 153.39 | H-Bond (Protein Donor) |
O5P | NE2 | HIS- 270 | 3.07 | 124.83 | H-Bond (Protein Donor) |
O8 | O | HOH- 1304 | 2.93 | 174.32 | H-Bond (Protein Donor) |