2.400 Å
X-ray
2002-12-19
Name: | DNA mismatch repair protein MutL |
---|---|
ID: | MUTL_ECOLI |
AC: | P23367 |
Organism: | Escherichia coli |
Reign: | Bacteria |
TaxID: | 83333 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 19.666 |
---|---|
Number of residues: | 41 |
Including | |
Standard Amino Acids: | 40 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 0 |
Cofactors: | |
Metals: | MG |
Ligandability | Volume (Å3) |
---|---|
0.658 | 550.125 |
% Hydrophobic | % Polar |
---|---|
42.33 | 57.67 |
According to VolSite |
HET Code: | ANP |
---|---|
Formula: | C10H13N6O12P3 |
Molecular weight: | 502.164 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 72.69 % |
Polar Surface area: | 322.68 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 16 |
H-Bond Donors: | 4 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 4 |
Cationic atoms: | 0 |
Rule of Five Violation: | 2 |
Rotatable Bonds: | 8 |
X | Y | Z |
---|---|---|
-3.07171 | 20.5674 | 53.3366 |
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 |
O1A | ND2 | ASN- 33 | 3.06 | 141.21 | H-Bond (Protein Donor) |
N6 | OD2 | ASP- 58 | 2.97 | 161.16 | H-Bond (Ligand Donor) |
C1' | CD1 | ILE- 63 | 3.93 | 0 | Hydrophobic |
O1B | OG1 | THR- 77 | 2.64 | 161.83 | H-Bond (Protein Donor) |
O3' | N | SER- 78 | 3.11 | 160.54 | H-Bond (Protein Donor) |
O2' | OG | SER- 78 | 2.51 | 177.35 | H-Bond (Protein Donor) |
O2B | NZ | LYS- 79 | 2.76 | 165.02 | H-Bond (Protein Donor) |
O2B | NZ | LYS- 79 | 2.76 | 0 | Ionic (Protein Cationic) |
O3G | N | PHE- 94 | 2.82 | 176.36 | H-Bond (Protein Donor) |
O3G | N | ARG- 95 | 2.84 | 165.11 | H-Bond (Protein Donor) |
O1G | N | GLU- 97 | 2.72 | 171.42 | H-Bond (Protein Donor) |
O1G | N | ALA- 98 | 3.14 | 162.91 | H-Bond (Protein Donor) |
O2A | N | LEU- 99 | 2.93 | 165.3 | H-Bond (Protein Donor) |
C5' | CD1 | LEU- 99 | 4.02 | 0 | Hydrophobic |
O2G | NZ | LYS- 307 | 3.36 | 124.43 | H-Bond (Protein Donor) |
O3G | NZ | LYS- 307 | 2.7 | 166.16 | H-Bond (Protein Donor) |
O2G | NZ | LYS- 307 | 3.36 | 0 | Ionic (Protein Cationic) |
O3G | NZ | LYS- 307 | 2.7 | 0 | Ionic (Protein Cationic) |
O2G | MG | MG- 370 | 2.38 | 0 | Metal Acceptor |
O2B | MG | MG- 370 | 2.48 | 0 | Metal Acceptor |
O1A | MG | MG- 370 | 2.45 | 0 | Metal Acceptor |