2.300 Å
X-ray
1996-01-23
Name: | Thymidylate synthase |
---|---|
ID: | TYSY_LACCA |
AC: | P00469 |
Organism: | Lactobacillus casei |
Reign: | Bacteria |
TaxID: | 1582 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 18.309 |
---|---|
Number of residues: | 23 |
Including | |
Standard Amino Acids: | 23 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 0 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.860 | 1647.000 |
% Hydrophobic | % Polar |
---|---|
40.57 | 59.43 |
According to VolSite |
HET Code: | DCM |
---|---|
Formula: | C9H12N3O7P |
Molecular weight: | 305.181 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 49.6 % |
Polar Surface area: | 170.38 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 9 |
H-Bond Donors: | 2 |
Rings: | 2 |
Aromatic rings: | 0 |
Anionic atoms: | 2 |
Cationic atoms: | 0 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 4 |
X | Y | Z |
---|---|---|
15.1929 | 49.5466 | -55.6272 |
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 |
O1P | CZ | ARG- 23 | 2.93 | 0 | Ionic (Protein Cationic) |
C5' | CD1 | LEU- 195 | 4.14 | 0 | Hydrophobic |
C1' | SG | CYS- 198 | 4.24 | 0 | Hydrophobic |
C5' | SG | CYS- 198 | 3.46 | 0 | Hydrophobic |
O5' | NH1 | ARG- 218 | 3.47 | 124.17 | H-Bond (Protein Donor) |
O2P | NH1 | ARG- 218 | 3.07 | 166.58 | H-Bond (Protein Donor) |
O3P | NH2 | ARG- 218 | 3.07 | 168.29 | H-Bond (Protein Donor) |
O3P | CZ | ARG- 218 | 3.8 | 0 | Ionic (Protein Cationic) |
C5' | CB | SER- 219 | 3.74 | 0 | Hydrophobic |
C2' | CB | SER- 219 | 4.26 | 0 | Hydrophobic |
O5' | OG | SER- 219 | 2.99 | 148.71 | H-Bond (Protein Donor) |
O2 | N | ASP- 221 | 2.7 | 151.44 | H-Bond (Protein Donor) |
C1' | CB | ASP- 221 | 4.15 | 0 | Hydrophobic |
N3 | ND2 | ASN- 229 | 3.32 | 145.78 | H-Bond (Protein Donor) |
N4 | OD1 | ASN- 229 | 3.09 | 144.95 | H-Bond (Ligand Donor) |
O3' | NE2 | HIS- 259 | 3.08 | 138.16 | H-Bond (Ligand Donor) |
O3' | OH | TYR- 261 | 3.07 | 163.35 | H-Bond (Protein Donor) |