2.300 Å
X-ray
2006-03-15
Name: | Probable alpha-methylacyl-CoA racemase Mcr (2-methylacyl-CoA racemase) (2-arylpropionyl-CoA epimerase ) |
---|---|
ID: | O06543_MYCTU |
AC: | O06543 |
Organism: | Mycobacterium tuberculosis |
Reign: | Bacteria |
TaxID: | 83332 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 19 % |
B | 81 % |
B-Factor: | 36.250 |
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Number of residues: | 49 |
Including | |
Standard Amino Acids: | 48 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.048 | 833.625 |
% Hydrophobic | % Polar |
---|---|
47.77 | 52.23 |
According to VolSite |
HET Code: | ACO |
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Formula: | C23H34N7O17P3S |
Molecular weight: | 805.539 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 52.98 % |
Polar Surface area: | 429.68 Å2 |
Number of | |
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H-Bond Acceptors: | 22 |
H-Bond Donors: | 5 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 4 |
Cationic atoms: | 0 |
Rule of Five Violation: | 2 |
Rotatable Bonds: | 20 |
X | Y | Z |
---|---|---|
118.224 | 47.2374 | 19.7158 |
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 |
S1P | CG2 | ILE- 16 | 3.41 | 0 | Hydrophobic |
CH3 | CG2 | ILE- 16 | 3.66 | 0 | Hydrophobic |
N6A | O | ALA- 59 | 2.75 | 161.05 | H-Bond (Ligand Donor) |
N1A | N | LEU- 61 | 3.19 | 146.85 | H-Bond (Protein Donor) |
O8A | NZ | LYS- 62 | 3.49 | 164.98 | H-Bond (Protein Donor) |
O8A | NZ | LYS- 62 | 3.49 | 0 | Ionic (Protein Cationic) |
N8P | O | GLY- 83 | 3.35 | 142.44 | H-Bond (Ligand Donor) |
C5B | CD2 | TYR- 84 | 4.36 | 0 | Hydrophobic |
O2A | N | ARG- 85 | 2.98 | 151.84 | H-Bond (Protein Donor) |
O2A | CZ | ARG- 85 | 3.71 | 0 | Ionic (Protein Cationic) |
C5B | CG1 | VAL- 88 | 4.46 | 0 | Hydrophobic |
C2B | CG1 | VAL- 88 | 3.47 | 0 | Hydrophobic |
O9A | CZ | ARG- 91 | 3.34 | 0 | Ionic (Protein Cationic) |
C2B | CD1 | LEU- 92 | 4.29 | 0 | Hydrophobic |
CDP | CB | ALA- 124 | 4.05 | 0 | Hydrophobic |
C2P | CB | HIS- 126 | 4.07 | 0 | Hydrophobic |
C6P | CZ | TYR- 130 | 4.27 | 0 | Hydrophobic |
C6P | CE | MET- 188 | 3.79 | 0 | Hydrophobic |
CH3 | SD | MET- 198 | 4.12 | 0 | Hydrophobic |
CDP | CE2 | PHE- 244 | 3.91 | 0 | Hydrophobic |