1.200 Å
X-ray
2011-03-25
Name: | MccE protein |
---|---|
ID: | Q47510_ECOLX |
AC: | Q47510 |
Organism: | Escherichia coli |
Reign: | Bacteria |
TaxID: | 562 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 11.368 |
---|---|
Number of residues: | 34 |
Including | |
Standard Amino Acids: | 31 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 2 |
Cofactors: | COA |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.741 | 648.000 |
% Hydrophobic | % Polar |
---|---|
48.44 | 51.56 |
According to VolSite |
HET Code: | GSU |
---|---|
Formula: | C15H20N7O9S |
Molecular weight: | 474.426 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 59.43 % |
Polar Surface area: | 269.99 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 13 |
H-Bond Donors: | 4 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 2 |
Cationic atoms: | 1 |
Rule of Five Violation: | 1 |
Rotatable Bonds: | 9 |
X | Y | Z |
---|---|---|
65.3396 | 7.382 | 7.86978 |
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 |
C5' | SD | MET- 46 | 3.92 | 0 | Hydrophobic |
O1S | NE1 | TRP- 48 | 2.9 | 129.21 | H-Bond (Protein Donor) |
C1' | CZ2 | TRP- 48 | 4.15 | 0 | Hydrophobic |
DuAr | DuAr | TRP- 48 | 3.49 | 0 | Aromatic Face/Face |
C1' | CG1 | VAL- 88 | 4.19 | 0 | Hydrophobic |
O2' | OG | SER- 90 | 3.38 | 150.08 | H-Bond (Ligand Donor) |
O3' | OG | SER- 90 | 2.83 | 153.56 | H-Bond (Ligand Donor) |
C3' | CB | SER- 90 | 4.37 | 0 | Hydrophobic |
O | ND2 | ASN- 92 | 2.62 | 131.72 | H-Bond (Protein Donor) |
N3 | NE1 | TRP- 106 | 3.09 | 166.62 | H-Bond (Protein Donor) |
N | O | LYS- 140 | 2.72 | 151.65 | H-Bond (Ligand Donor) |
OE1 | NE2 | GLN- 176 | 2.94 | 144.12 | H-Bond (Protein Donor) |
N10 | O | HOH- 348 | 3.41 | 145.25 | H-Bond (Ligand Donor) |
CB | S1P | COA- 400 | 4.01 | 0 | Hydrophobic |