2.500 Å
X-ray
1997-09-17
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 |
---|---|
A | 100 % |
B-Factor: | 12.716 |
---|---|
Number of residues: | 37 |
Including | |
Standard Amino Acids: | 36 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 0 |
Cofactors: | NDP |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.622 | 475.875 |
% Hydrophobic | % Polar |
---|---|
53.90 | 46.10 |
According to VolSite |
HET Code: | COP |
---|---|
Formula: | C27H25N9O6 |
Molecular weight: | 571.544 g/mol |
DrugBank ID: | DB06178 |
Buried Surface Area: | 53.85 % |
Polar Surface area: | 254.08 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 13 |
H-Bond Donors: | 5 |
Rings: | 4 |
Aromatic rings: | 4 |
Anionic atoms: | 2 |
Cationic atoms: | 0 |
Rule of Five Violation: | 2 |
Rotatable Bonds: | 12 |
X | Y | Z |
---|---|---|
14.6706 | 34.0532 | 16.0208 |
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 |
N1 | O | ILE- 7 | 2.75 | 166.16 | H-Bond (Ligand Donor) |
C38 | CD | ARG- 28 | 4.46 | 0 | Hydrophobic |
N4 | OE1 | GLU- 30 | 2.77 | 161.1 | H-Bond (Ligand Donor) |
N3 | OE2 | GLU- 30 | 2.6 | 159.46 | H-Bond (Ligand Donor) |
N3 | OE1 | GLU- 30 | 3.37 | 130.68 | H-Bond (Ligand Donor) |
C28 | CB | PHE- 31 | 4.08 | 0 | Hydrophobic |
C17 | CE1 | PHE- 31 | 3.14 | 0 | Hydrophobic |
C15 | CE2 | PHE- 34 | 3.48 | 0 | Hydrophobic |
C27 | CB | GLN- 35 | 4.22 | 0 | Hydrophobic |
O24 | NE2 | GLN- 35 | 2.59 | 147.36 | H-Bond (Protein Donor) |
C11 | CG2 | THR- 56 | 4.07 | 0 | Hydrophobic |
C17 | CG2 | ILE- 60 | 3.79 | 0 | Hydrophobic |
C14 | CD1 | ILE- 60 | 3.84 | 0 | Hydrophobic |
O24 | CZ | ARG- 70 | 3.3 | 0 | Ionic (Protein Cationic) |
O25 | CZ | ARG- 70 | 3.34 | 0 | Ionic (Protein Cationic) |
O25 | NH1 | ARG- 70 | 2.87 | 144.18 | H-Bond (Protein Donor) |
O25 | NH2 | ARG- 70 | 2.92 | 142.56 | H-Bond (Protein Donor) |
N1 | O | VAL- 115 | 3.17 | 140.47 | H-Bond (Ligand Donor) |
C11 | C4N | NDP- 187 | 4.46 | 0 | Hydrophobic |