1.750 Å
X-ray
2012-08-31
Name: | Methenyltetrahydromethanopterin cyclohydrolase |
---|---|
ID: | MCH_ARCFU |
AC: | O28344 |
Organism: | Archaeoglobus fulgidus |
Reign: | Archaea |
TaxID: | 224325 |
EC Number: | 3.5.4.27 |
Chain Name: | Percentage of Residues within binding site |
---|---|
B | 100 % |
B-Factor: | 25.280 |
---|---|
Number of residues: | 41 |
Including | |
Standard Amino Acids: | 40 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.812 | 421.875 |
% Hydrophobic | % Polar |
---|---|
60.80 | 39.20 |
According to VolSite |
HET Code: | F4M |
---|---|
Formula: | C31H42N6O17P |
Molecular weight: | 801.669 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 46.74 % |
Polar Surface area: | 380.12 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 22 |
H-Bond Donors: | 9 |
Rings: | 4 |
Aromatic rings: | 1 |
Anionic atoms: | 3 |
Cationic atoms: | 0 |
Rule of Five Violation: | 3 |
Rotatable Bonds: | 19 |
X | Y | Z |
---|---|---|
-19.7829 | -30.6693 | 52.2713 |
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 |
C10 | CG | LYS- 94 | 3.86 | 0 | Hydrophobic |
C11 | CG | LYS- 94 | 3.62 | 0 | Hydrophobic |
O14 | NZ | LYS- 94 | 3.42 | 131.98 | H-Bond (Protein Donor) |
O96 | N | ALA- 95 | 2.77 | 158.67 | H-Bond (Protein Donor) |
O14 | NZ | LYS- 121 | 3.48 | 140.78 | H-Bond (Protein Donor) |
N6 | OE1 | GLU- 140 | 3.45 | 134.94 | H-Bond (Ligand Donor) |
N6 | OE2 | GLU- 140 | 3.1 | 168.24 | H-Bond (Ligand Donor) |
N5 | OE1 | GLU- 140 | 2.94 | 165.78 | H-Bond (Ligand Donor) |
C2 | CG2 | THR- 187 | 4.5 | 0 | Hydrophobic |
C1 | CB | THR- 187 | 4.35 | 0 | Hydrophobic |
C31 | CG2 | THR- 187 | 4.21 | 0 | Hydrophobic |
C31 | CD2 | PHE- 190 | 3.79 | 0 | Hydrophobic |
C14 | CZ | PHE- 190 | 3.49 | 0 | Hydrophobic |
C18 | CZ | PHE- 190 | 3.45 | 0 | Hydrophobic |
N4 | ND2 | ASN- 226 | 3.04 | 151.33 | H-Bond (Protein Donor) |
N3 | OD1 | ASN- 226 | 2.59 | 161.22 | H-Bond (Ligand Donor) |
C1 | CE | MET- 229 | 3.71 | 0 | Hydrophobic |
C2 | CZ | PHE- 272 | 4.48 | 0 | Hydrophobic |
C16 | CD1 | TYR- 273 | 4.47 | 0 | Hydrophobic |
C14 | CB | PRO- 277 | 4.14 | 0 | Hydrophobic |
C18 | CB | PRO- 277 | 3.97 | 0 | Hydrophobic |
C21 | CG | PRO- 277 | 3.73 | 0 | Hydrophobic |
C4 | CD2 | PHE- 280 | 3.87 | 0 | Hydrophobic |
C31 | CB | PHE- 280 | 3.75 | 0 | Hydrophobic |
C15 | CD2 | PHE- 280 | 3.45 | 0 | Hydrophobic |
C2 | CD1 | PHE- 280 | 3.3 | 0 | Hydrophobic |