2.500 Å
X-ray
2011-01-28
Name: | Thymidylate synthase ThyA |
---|---|
ID: | TYSY_MYCTU |
AC: | P9WFR9 |
Organism: | Mycobacterium tuberculosis |
Reign: | Bacteria |
TaxID: | 83332 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 88 % |
C | 12 % |
B-Factor: | 39.796 |
---|---|
Number of residues: | 27 |
Including | |
Standard Amino Acids: | 26 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.094 | 739.125 |
% Hydrophobic | % Polar |
---|---|
36.07 | 63.93 |
According to VolSite |
HET Code: | UMP |
---|---|
Formula: | C9H11N2O8P |
Molecular weight: | 306.166 g/mol |
DrugBank ID: | DB03800 |
Buried Surface Area: | 63.85 % |
Polar Surface area: | 161.1 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 8 |
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 |
---|---|---|
60.6168 | 11.0644 | -2.78835 |
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 |
O5' | NH2 | ARG- 21 | 3.02 | 135.08 | H-Bond (Protein Donor) |
OP3 | NH2 | ARG- 21 | 3.47 | 120.62 | H-Bond (Protein Donor) |
OP3 | NE | ARG- 21 | 2.72 | 141.66 | H-Bond (Protein Donor) |
OP3 | CZ | ARG- 21 | 3.48 | 0 | Ionic (Protein Cationic) |
OP1 | NH1 | ARG- 126 | 3.33 | 160.67 | H-Bond (Protein Donor) |
OP3 | NH1 | ARG- 126 | 2.91 | 127.75 | H-Bond (Protein Donor) |
OP2 | CZ | ARG- 127 | 3.65 | 0 | Ionic (Protein Cationic) |
OP3 | NH1 | ARG- 127 | 3.33 | 125.35 | H-Bond (Protein Donor) |
C2' | SG | CYS- 146 | 4.23 | 0 | Hydrophobic |
OP1 | CZ | ARG- 166 | 3.79 | 0 | Ionic (Protein Cationic) |
OP2 | CZ | ARG- 166 | 3.62 | 0 | Ionic (Protein Cationic) |
OP1 | NH1 | ARG- 166 | 2.91 | 167.83 | H-Bond (Protein Donor) |
OP2 | NH2 | ARG- 166 | 2.85 | 160.96 | H-Bond (Protein Donor) |
OP1 | OG | SER- 167 | 2.82 | 158.18 | H-Bond (Protein Donor) |
C2' | CB | SER- 167 | 4.02 | 0 | Hydrophobic |
O2 | N | ASP- 169 | 2.92 | 156.84 | H-Bond (Protein Donor) |
C1' | CB | ASP- 169 | 3.64 | 0 | Hydrophobic |
N3 | OD1 | ASN- 177 | 2.88 | 168.57 | H-Bond (Ligand Donor) |
O4 | ND2 | ASN- 177 | 2.96 | 162.92 | H-Bond (Protein Donor) |
O3' | NE2 | HIS- 207 | 2.66 | 158.24 | H-Bond (Ligand Donor) |
O3' | OH | TYR- 209 | 2.89 | 145.86 | H-Bond (Protein Donor) |