1.740 Å
X-ray
2007-05-26
Name: | Oxalyl-CoA decarboxylase |
---|---|
ID: | OXC_ECOLI |
AC: | P0AFI0 |
Organism: | Escherichia coli |
Reign: | Bacteria |
TaxID: | 83333 |
EC Number: | 4.1.1.8 |
Chain Name: | Percentage of Residues within binding site |
---|---|
B | 100 % |
B-Factor: | 16.143 |
---|---|
Number of residues: | 43 |
Including | |
Standard Amino Acids: | 39 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 4 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.838 | 536.625 |
% Hydrophobic | % Polar |
---|---|
46.54 | 53.46 |
According to VolSite |
HET Code: | ADP |
---|---|
Formula: | C10H12N5O10P2 |
Molecular weight: | 424.177 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 74.33 % |
Polar Surface area: | 260.7 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 14 |
H-Bond Donors: | 3 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 3 |
Cationic atoms: | 0 |
Rule of Five Violation: | 1 |
Rotatable Bonds: | 6 |
X | Y | Z |
---|---|---|
-11.6721 | 46.2514 | 15.7459 |
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' | NH2 | ARG- 158 | 3.01 | 133.72 | H-Bond (Protein Donor) |
O2' | NE | ARG- 158 | 2.87 | 172.76 | H-Bond (Protein Donor) |
C2' | CG | ARG- 158 | 3.9 | 0 | Hydrophobic |
O1B | N | LYS- 220 | 2.76 | 158.6 | H-Bond (Protein Donor) |
O2B | NZ | LYS- 220 | 3.4 | 136.72 | H-Bond (Protein Donor) |
O1A | NZ | LYS- 220 | 2.64 | 164.31 | H-Bond (Protein Donor) |
O2B | NZ | LYS- 220 | 3.4 | 0 | Ionic (Protein Cationic) |
O1A | NZ | LYS- 220 | 2.64 | 0 | Ionic (Protein Cationic) |
O1A | NH2 | ARG- 280 | 2.89 | 154.41 | H-Bond (Protein Donor) |
O2A | N | ARG- 280 | 3.25 | 155.4 | H-Bond (Protein Donor) |
O2A | NE | ARG- 280 | 2.97 | 168.96 | H-Bond (Protein Donor) |
O1A | CZ | ARG- 280 | 3.7 | 0 | Ionic (Protein Cationic) |
O2A | CZ | ARG- 280 | 3.83 | 0 | Ionic (Protein Cationic) |
C3' | CG | ARG- 280 | 4.26 | 0 | Hydrophobic |
O3' | OD1 | ASP- 302 | 3.36 | 135.18 | H-Bond (Ligand Donor) |
O3' | OD2 | ASP- 302 | 2.6 | 164.79 | H-Bond (Ligand Donor) |
O2' | OD1 | ASP- 302 | 2.72 | 162.47 | H-Bond (Ligand Donor) |
C1' | CG2 | ILE- 303 | 4.29 | 0 | Hydrophobic |
N3 | N | ILE- 303 | 3.15 | 136.68 | H-Bond (Protein Donor) |
N1 | N | ILE- 322 | 2.88 | 150.77 | H-Bond (Protein Donor) |
N6 | O | HOH- 4031 | 2.97 | 160.16 | H-Bond (Ligand Donor) |