2.500 Å
X-ray
2004-08-02
Min | Mean | Median | Standard Deviation | Max | Count | |
---|---|---|---|---|---|---|
pChEMBL: | 5.410 | 5.410 | 5.410 | 0.000 | 5.410 | 1 |
Name: | Dihydrofolate reductase |
---|---|
ID: | DYR_MOUSE |
AC: | P00375 |
Organism: | Mus musculus |
Reign: | Eukaryota |
TaxID: | 10090 |
EC Number: | 1.5.1.3 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 29.346 |
---|---|
Number of residues: | 36 |
Including | |
Standard Amino Acids: | 35 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 0 |
Cofactors: | NDP |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.697 | 445.500 |
% Hydrophobic | % Polar |
---|---|
62.12 | 37.88 |
According to VolSite |
HET Code: | MTX |
---|---|
Formula: | C20H20N8O5 |
Molecular weight: | 452.423 g/mol |
DrugBank ID: | DB00563 |
Buried Surface Area: | 68.71 % |
Polar Surface area: | 216.2 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 12 |
H-Bond Donors: | 3 |
Rings: | 3 |
Aromatic rings: | 3 |
Anionic atoms: | 2 |
Cationic atoms: | 0 |
Rule of Five Violation: | 1 |
Rotatable Bonds: | 9 |
X | Y | Z |
---|---|---|
-5.76067 | 3.63879 | 12.4077 |
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 |
NA4 | O | ILE- 7 | 2.54 | 149.2 | H-Bond (Ligand Donor) |
N1 | OE2 | GLU- 30 | 2.9 | 171.19 | H-Bond (Ligand Donor) |
NA2 | OE1 | GLU- 30 | 2.78 | 167.19 | H-Bond (Ligand Donor) |
C9 | CG2 | THR- 56 | 4.2 | 0 | Hydrophobic |
CM | CB | SER- 59 | 3.86 | 0 | Hydrophobic |
C12 | CG2 | ILE- 60 | 3.82 | 0 | Hydrophobic |
C14 | CG1 | ILE- 60 | 4.08 | 0 | Hydrophobic |
O | ND2 | ASN- 64 | 2.82 | 139.88 | H-Bond (Protein Donor) |
C16 | CD2 | LEU- 67 | 4.18 | 0 | Hydrophobic |
O2 | NZ | LYS- 68 | 2.72 | 155.32 | H-Bond (Protein Donor) |
O1 | CZ | ARG- 70 | 3.76 | 0 | Ionic (Protein Cationic) |
O2 | CZ | ARG- 70 | 3.76 | 0 | Ionic (Protein Cationic) |
O1 | NH1 | ARG- 70 | 3.01 | 163.45 | H-Bond (Protein Donor) |
O2 | NH2 | ARG- 70 | 2.87 | 170.73 | H-Bond (Protein Donor) |
NA4 | O | VAL- 115 | 2.69 | 143.56 | H-Bond (Ligand Donor) |
C9 | C5N | NDP- 188 | 4.37 | 0 | Hydrophobic |