1.700 Å
X-ray
2012-08-01
Name: | DNA gyrase subunit B |
---|---|
ID: | GYRB_ENTFA |
AC: | Q839Z1 |
Organism: | Enterococcus faecalis |
Reign: | Bacteria |
TaxID: | 226185 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 16.097 |
---|---|
Number of residues: | 28 |
Including | |
Standard Amino Acids: | 25 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 3 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.578 | 239.625 |
% Hydrophobic | % Polar |
---|---|
52.11 | 47.89 |
According to VolSite |
HET Code: | 0WT |
---|---|
Formula: | C17H19ClN7O |
Molecular weight: | 372.832 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 62.68 % |
Polar Surface area: | 107.46 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 6 |
H-Bond Donors: | 2 |
Rings: | 5 |
Aromatic rings: | 3 |
Anionic atoms: | 0 |
Cationic atoms: | 1 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 4 |
X | Y | Z |
---|---|---|
-10.2403 | -4.85015 | -14.7652 |
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 |
C10 | CG2 | ILE- 45 | 3.74 | 0 | Hydrophobic |
CL1 | CB | ASN- 48 | 3.53 | 0 | Hydrophobic |
C3 | CB | ASN- 48 | 3.87 | 0 | Hydrophobic |
C14 | CB | ASN- 48 | 4.12 | 0 | Hydrophobic |
C21 | CG | GLU- 52 | 4.42 | 0 | Hydrophobic |
C11 | CG1 | VAL- 73 | 4.08 | 0 | Hydrophobic |
N1 | OD1 | ASP- 75 | 2.66 | 167.59 | H-Bond (Ligand Donor) |
DuAr | CZ | ARG- 78 | 3.82 | 157.27 | Pi/Cation |
CL1 | CD1 | ILE- 80 | 3.96 | 0 | Hydrophobic |
C3 | CG1 | ILE- 80 | 3.47 | 0 | Hydrophobic |
C17 | CG2 | ILE- 80 | 4.03 | 0 | Hydrophobic |
C14 | CD1 | ILE- 80 | 4.36 | 0 | Hydrophobic |
C16 | CG2 | VAL- 96 | 3.99 | 0 | Hydrophobic |
C14 | CG1 | VAL- 96 | 3.84 | 0 | Hydrophobic |
CL1 | CZ | PHE- 97 | 4.37 | 0 | Hydrophobic |
N19 | O | GLY- 119 | 3.08 | 162.95 | H-Bond (Ligand Donor) |
CL1 | CB | SER- 122 | 4.49 | 0 | Hydrophobic |
C11 | CG2 | THR- 167 | 3.77 | 0 | Hydrophobic |
C11 | CG2 | VAL- 169 | 3.83 | 0 | Hydrophobic |
N9 | O | HOH- 407 | 2.83 | 179.97 | H-Bond (Protein Donor) |