1.450 Å
X-ray
2013-04-25
Name: | Dihydrofolate reductase |
---|---|
ID: | DYR_HUMAN |
AC: | P00374 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | 1.5.1.3 |
Chain Name: | Percentage of Residues within binding site |
---|---|
B | 100 % |
B-Factor: | 19.456 |
---|---|
Number of residues: | 34 |
Including | |
Standard Amino Acids: | 32 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 1 |
Cofactors: | NDP |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.706 | 583.875 |
% Hydrophobic | % Polar |
---|---|
57.80 | 42.20 |
According to VolSite |
HET Code: | FOL |
---|---|
Formula: | C19H17N7O6 |
Molecular weight: | 439.382 g/mol |
DrugBank ID: | DB00158 |
Buried Surface Area: | 63.69 % |
Polar Surface area: | 214.64 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 12 |
H-Bond Donors: | 4 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 2 |
Cationic atoms: | 0 |
Rule of Five Violation: | 1 |
Rotatable Bonds: | 9 |
X | Y | Z |
---|---|---|
0.0289375 | 31.4922 | 3.00878 |
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 |
NA2 | OE1 | GLU- 30 | 2.79 | 179.38 | H-Bond (Ligand Donor) |
N3 | OE2 | GLU- 30 | 2.73 | 177.45 | H-Bond (Ligand Donor) |
CG | CB | PHE- 31 | 4.06 | 0 | Hydrophobic |
C16 | CE2 | PHE- 34 | 3.43 | 0 | Hydrophobic |
CG | CB | GLN- 35 | 4.39 | 0 | Hydrophobic |
O1 | NE2 | GLN- 35 | 2.87 | 152.34 | H-Bond (Protein Donor) |
C9 | CG2 | THR- 56 | 3.97 | 0 | Hydrophobic |
C11 | CG2 | ILE- 60 | 4.31 | 0 | Hydrophobic |
C14 | CG1 | ILE- 60 | 4.18 | 0 | Hydrophobic |
O | ND2 | ASN- 64 | 3.11 | 163.47 | H-Bond (Protein Donor) |
C16 | CD2 | LEU- 67 | 4.23 | 0 | Hydrophobic |
O1 | CZ | ARG- 70 | 3.76 | 0 | Ionic (Protein Cationic) |
O2 | CZ | ARG- 70 | 3.6 | 0 | Ionic (Protein Cationic) |
O1 | NH2 | ARG- 70 | 2.84 | 172.69 | H-Bond (Protein Donor) |
O2 | NH1 | ARG- 70 | 2.87 | 163.91 | H-Bond (Protein Donor) |
O2 | NH2 | ARG- 70 | 3.46 | 132.17 | H-Bond (Protein Donor) |
C9 | C4N | NDP- 201 | 3.4 | 0 | Hydrophobic |
NA2 | O | HOH- 301 | 3.44 | 134.96 | H-Bond (Ligand Donor) |