2.000 Å
X-ray
2011-02-25
Name: | Myo-inositol-1-phosphate synthase (Ino1) |
---|---|
ID: | O28480_ARCFU |
AC: | O28480 |
Organism: | Archaeoglobus fulgidus |
Reign: | Archaea |
TaxID: | 224325 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 23.990 |
---|---|
Number of residues: | 59 |
Including | |
Standard Amino Acids: | 56 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 3 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.315 | 600.750 |
% Hydrophobic | % Polar |
---|---|
43.82 | 56.18 |
According to VolSite |
HET Code: | NAI |
---|---|
Formula: | C21H27N7O14P2 |
Molecular weight: | 663.425 g/mol |
DrugBank ID: | DB00157 |
Buried Surface Area: | 81.52 % |
Polar Surface area: | 342.9 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 19 |
H-Bond Donors: | 6 |
Rings: | 5 |
Aromatic rings: | 2 |
Anionic atoms: | 2 |
Cationic atoms: | 0 |
Rule of Five Violation: | 3 |
Rotatable Bonds: | 11 |
X | Y | Z |
---|---|---|
11.7671 | 26.2816 | 19.335 |
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 |
O1A | N | ILE- 11 | 3.1 | 153.06 | H-Bond (Protein Donor) |
O2N | N | VAL- 12 | 2.96 | 172.56 | H-Bond (Protein Donor) |
C5D | CG2 | VAL- 12 | 4.3 | 0 | Hydrophobic |
O3B | OE1 | GLU- 57 | 2.55 | 174.69 | H-Bond (Ligand Donor) |
O2B | OE2 | GLU- 57 | 2.72 | 169.87 | H-Bond (Ligand Donor) |
O2B | OE1 | GLU- 57 | 3.41 | 127.17 | H-Bond (Ligand Donor) |
O3B | NE | ARG- 59 | 3.18 | 140.13 | H-Bond (Protein Donor) |
O3B | NH2 | ARG- 59 | 2.88 | 154.26 | H-Bond (Protein Donor) |
O2B | NE | ARG- 59 | 3.14 | 139.25 | H-Bond (Protein Donor) |
N6A | O | THR- 99 | 2.86 | 139.36 | H-Bond (Ligand Donor) |
C2B | CD1 | LEU- 110 | 3.8 | 0 | Hydrophobic |
C5D | CB | VAL- 147 | 4.49 | 0 | Hydrophobic |
O3D | O | ALA- 148 | 2.71 | 153.41 | H-Bond (Ligand Donor) |
O3D | OG1 | THR- 150 | 3.05 | 156.81 | H-Bond (Protein Donor) |
N1A | OH | TYR- 185 | 2.91 | 130.3 | H-Bond (Protein Donor) |
C4N | CE1 | PHE- 199 | 4.36 | 0 | Hydrophobic |
C4D | CG2 | THR- 200 | 4.15 | 0 | Hydrophobic |
C1D | CG2 | THR- 200 | 4.41 | 0 | Hydrophobic |
N7N | OG1 | THR- 228 | 2.97 | 150.92 | H-Bond (Ligand Donor) |
C4N | CG2 | THR- 228 | 3.89 | 0 | Hydrophobic |
O2D | OD2 | ASP- 261 | 3.14 | 138.72 | H-Bond (Ligand Donor) |
N7N | O | ASP- 332 | 3.32 | 138.11 | H-Bond (Ligand Donor) |