2.800 Å
X-ray
2003-01-08
Name: | Cag alpha |
---|---|
ID: | Q7BK04_HELPX |
AC: | Q7BK04 |
Organism: | Helicobacter pylori |
Reign: | Bacteria |
TaxID: | 210 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 31.054 |
---|---|
Number of residues: | 32 |
Including | |
Standard Amino Acids: | 31 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 0 |
Cofactors: | |
Metals: | MG |
Ligandability | Volume (Å3) |
---|---|
0.384 | 604.125 |
% Hydrophobic | % Polar |
---|---|
41.90 | 58.10 |
According to VolSite |
HET Code: | AGS |
---|---|
Formula: | C10H14N5O12P3S |
Molecular weight: | 521.231 g/mol |
DrugBank ID: | DB02930 |
Buried Surface Area: | 59.72 % |
Polar Surface area: | 329.24 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 17 |
H-Bond Donors: | 5 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 2 |
Cationic atoms: | 0 |
Rule of Five Violation: | 2 |
Rotatable Bonds: | 8 |
X | Y | Z |
---|---|---|
-40.6604 | 54.5413 | 21.6779 |
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 |
O3' | OD1 | ASN- 61 | 2.67 | 128.21 | H-Bond (Ligand Donor) |
O3B | NH2 | ARG- 133 | 3.15 | 157.3 | H-Bond (Protein Donor) |
C5' | CB | SER- 136 | 4.27 | 0 | Hydrophobic |
C2' | CE1 | TYR- 140 | 4.49 | 0 | Hydrophobic |
O2' | OH | TYR- 140 | 2.78 | 135.01 | H-Bond (Ligand Donor) |
O3B | N | GLY- 181 | 2.88 | 154.66 | H-Bond (Protein Donor) |
O1B | N | GLY- 183 | 3.31 | 147.22 | H-Bond (Protein Donor) |
O3A | N | GLY- 183 | 3.4 | 150.62 | H-Bond (Protein Donor) |
O3G | NZ | LYS- 184 | 3 | 143.32 | H-Bond (Protein Donor) |
O1B | NZ | LYS- 184 | 2.85 | 136.55 | H-Bond (Protein Donor) |
O2B | NZ | LYS- 184 | 3.46 | 126.72 | H-Bond (Protein Donor) |
O3G | NZ | LYS- 184 | 3 | 0 | Ionic (Protein Cationic) |
O1B | NZ | LYS- 184 | 2.85 | 0 | Ionic (Protein Cationic) |
O2B | NZ | LYS- 184 | 3.46 | 0 | Ionic (Protein Cationic) |
O2B | N | THR- 185 | 3.45 | 176.26 | H-Bond (Protein Donor) |
O1A | OG1 | THR- 186 | 2.86 | 158.21 | H-Bond (Protein Donor) |
O1A | N | THR- 186 | 3.17 | 171.73 | H-Bond (Protein Donor) |
O2B | MG | MG- 401 | 2.58 | 0 | Metal Acceptor |