2.800 Å
X-ray
2005-08-08
Name: | UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase |
---|---|
ID: | Q8DNV6_STRR6 |
AC: | Q8DNV6 |
Organism: | Streptococcus pneumoniae |
Reign: | Bacteria |
TaxID: | 171101 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 44.698 |
---|---|
Number of residues: | 34 |
Including | |
Standard Amino Acids: | 33 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.068 | 2716.875 |
% Hydrophobic | % Polar |
---|---|
41.99 | 58.01 |
According to VolSite |
HET Code: | 2LG |
---|---|
Formula: | C19H20ClN3O3S2 |
Molecular weight: | 437.963 g/mol |
DrugBank ID: | DB06970 |
Buried Surface Area: | 64.53 % |
Polar Surface area: | 126.89 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 4 |
H-Bond Donors: | 1 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 6 |
X | Y | Z |
---|---|---|
17.8429 | 43.7838 | 53.6601 |
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 |
CL19 | CD2 | PHE- 31 | 3.85 | 0 | Hydrophobic |
C28 | CZ | PHE- 31 | 4.26 | 0 | Hydrophobic |
C18 | CD1 | LEU- 45 | 4.27 | 0 | Hydrophobic |
CL19 | CB | LEU- 45 | 4.12 | 0 | Hydrophobic |
N11 | N | ARG- 49 | 3.1 | 169.83 | H-Bond (Protein Donor) |
C4 | CE2 | PHE- 54 | 4.19 | 0 | Hydrophobic |
C26 | CE1 | TYR- 135 | 4.14 | 0 | Hydrophobic |
C28 | CZ | TYR- 135 | 3.34 | 0 | Hydrophobic |
C27 | CB | ASN- 137 | 4.2 | 0 | Hydrophobic |
C21 | CG2 | ILE- 139 | 4.37 | 0 | Hydrophobic |
C26 | CG2 | ILE- 139 | 4.14 | 0 | Hydrophobic |
S5 | CB | ASN- 328 | 3.84 | 0 | Hydrophobic |
C4 | CG | PRO- 329 | 4.19 | 0 | Hydrophobic |
N10 | OG1 | THR- 330 | 3.34 | 154.87 | H-Bond (Ligand Donor) |
C15 | CB | THR- 330 | 3.73 | 0 | Hydrophobic |
C17 | CG2 | THR- 330 | 3.69 | 0 | Hydrophobic |
C18 | CG2 | THR- 330 | 4.02 | 0 | Hydrophobic |
C6 | CD2 | LEU- 360 | 4.27 | 0 | Hydrophobic |
C9 | CD1 | LEU- 367 | 3.49 | 0 | Hydrophobic |