1.800 Å
X-ray
2009-09-03
Name: | Transcriptional activator protein LasR |
---|---|
ID: | LASR_PSEAE |
AC: | P25084 |
Organism: | Pseudomonas aeruginosa |
Reign: | Bacteria |
TaxID: | 208964 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
G | 100 % |
B-Factor: | 15.262 |
---|---|
Number of residues: | 42 |
Including | |
Standard Amino Acids: | 42 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 0 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.340 | 489.375 |
% Hydrophobic | % Polar |
---|---|
63.45 | 36.55 |
According to VolSite |
HET Code: | TX1 |
---|---|
Formula: | C21H13Br2ClN2O5 |
Molecular weight: | 568.599 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 79.22 % |
Polar Surface area: | 101.22 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 5 |
H-Bond Donors: | 1 |
Rings: | 3 |
Aromatic rings: | 3 |
Anionic atoms: | 1 |
Cationic atoms: | 1 |
Rule of Five Violation: | 2 |
Rotatable Bonds: | 7 |
X | Y | Z |
---|---|---|
35.6628 | 28.3217 | -45.7918 |
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 |
BR24 | CD1 | LEU- 36 | 3.85 | 0 | Hydrophobic |
C4 | CD1 | LEU- 36 | 3.69 | 0 | Hydrophobic |
C1 | CD2 | LEU- 36 | 4.14 | 0 | Hydrophobic |
C29 | CD1 | LEU- 40 | 4.37 | 0 | Hydrophobic |
CL31 | CG | LEU- 40 | 4.12 | 0 | Hydrophobic |
BR23 | CB | TYR- 47 | 4.21 | 0 | Hydrophobic |
CL31 | CD2 | TYR- 47 | 4.32 | 0 | Hydrophobic |
CL31 | CB | ALA- 50 | 3.4 | 0 | Hydrophobic |
BR23 | CD1 | ILE- 52 | 3.99 | 0 | Hydrophobic |
O17 | OH | TYR- 56 | 2.8 | 154.41 | H-Bond (Protein Donor) |
BR24 | CD1 | TYR- 56 | 3.87 | 0 | Hydrophobic |
O18 | NE1 | TRP- 60 | 3.05 | 130.75 | H-Bond (Protein Donor) |
O19 | NE1 | TRP- 60 | 3.18 | 156.9 | H-Bond (Protein Donor) |
BR24 | CG | ARG- 61 | 4.04 | 0 | Hydrophobic |
C4 | CB | TYR- 64 | 4.44 | 0 | Hydrophobic |
BR23 | CE2 | TYR- 64 | 4.28 | 0 | Hydrophobic |
BR24 | CD1 | TYR- 64 | 3.56 | 0 | Hydrophobic |
DuAr | DuAr | TYR- 64 | 3.7 | 0 | Aromatic Face/Face |
N8 | OD2 | ASP- 73 | 2.74 | 162.84 | H-Bond (Ligand Donor) |
C11 | CG2 | THR- 75 | 3.56 | 0 | Hydrophobic |
C26 | CG2 | VAL- 76 | 4.11 | 0 | Hydrophobic |
C27 | CG1 | VAL- 76 | 4.43 | 0 | Hydrophobic |
C27 | CB | CYS- 79 | 3.91 | 0 | Hydrophobic |
DuAr | DuAr | TRP- 88 | 3.89 | 0 | Aromatic Face/Face |
C14 | CB | ALA- 105 | 3.95 | 0 | Hydrophobic |
C28 | CG | LEU- 125 | 3.92 | 0 | Hydrophobic |
C26 | CB | ALA- 127 | 3.55 | 0 | Hydrophobic |
O17 | OG | SER- 129 | 3.2 | 140.91 | H-Bond (Protein Donor) |