2.100 Å
X-ray
1997-12-21
Min | Mean | Median | Standard Deviation | Max | Count | |
---|---|---|---|---|---|---|
pChEMBL: | 10.520 | 10.520 | 10.520 | 0.000 | 10.520 | 1 |
Name: | Scytalone dehydratase |
---|---|
ID: | SCYD_MAGO7 |
AC: | P56221 |
Organism: | Magnaporthe oryzae |
Reign: | Eukaryota |
TaxID: | 242507 |
EC Number: | 4.2.1.94 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 33.160 |
---|---|
Number of residues: | 33 |
Including | |
Standard Amino Acids: | 32 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.721 | 303.750 |
% Hydrophobic | % Polar |
---|---|
73.33 | 26.67 |
According to VolSite |
HET Code: | CRP |
---|---|
Formula: | C15H18Cl3NO |
Molecular weight: | 334.669 g/mol |
DrugBank ID: | DB02946 |
Buried Surface Area: | 79.7 % |
Polar Surface area: | 29.1 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 1 |
H-Bond Donors: | 1 |
Rings: | 2 |
Aromatic rings: | 1 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 4 |
X | Y | Z |
---|---|---|
29.5924 | 37.3126 | 22.4937 |
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 |
CL1 | CH2 | TRP- 26 | 3.54 | 0 | Hydrophobic |
C8' | CE2 | TYR- 30 | 3.86 | 0 | Hydrophobic |
CL1 | CE2 | TYR- 30 | 4.43 | 0 | Hydrophobic |
C5 | CZ | PHE- 53 | 4.35 | 0 | Hydrophobic |
C6 | CE2 | PHE- 53 | 4.03 | 0 | Hydrophobic |
CL0 | CD1 | LEU- 54 | 4.11 | 0 | Hydrophobic |
C3' | CG | MET- 69 | 4.15 | 0 | Hydrophobic |
C8' | CG1 | VAL- 70 | 4.39 | 0 | Hydrophobic |
C8' | CG1 | VAL- 75 | 3.48 | 0 | Hydrophobic |
C4' | CG2 | VAL- 75 | 3.86 | 0 | Hydrophobic |
C6' | CG1 | VAL- 75 | 3.43 | 0 | Hydrophobic |
C8' | CD1 | LEU- 76 | 3.68 | 0 | Hydrophobic |
CL1 | CD1 | LEU- 106 | 4 | 0 | Hydrophobic |
C4 | CG1 | VAL- 108 | 3.4 | 0 | Hydrophobic |
C4 | CB | ALA- 127 | 3.77 | 0 | Hydrophobic |
CL2 | CB | SER- 129 | 4.23 | 0 | Hydrophobic |
CL1 | CD2 | LEU- 147 | 3.93 | 0 | Hydrophobic |
CL2 | CB | PRO- 149 | 3.85 | 0 | Hydrophobic |
CL2 | CD1 | ILE- 151 | 4.25 | 0 | Hydrophobic |
C5 | CD1 | ILE- 151 | 3.74 | 0 | Hydrophobic |
C4 | CH2 | TRP- 153 | 4.49 | 0 | Hydrophobic |
C6 | CH2 | TRP- 153 | 3.9 | 0 | Hydrophobic |
CL0 | CZ | PHE- 158 | 3.61 | 0 | Hydrophobic |
C6 | CD1 | PHE- 158 | 4.16 | 0 | Hydrophobic |
CL0 | CD2 | PHE- 169 | 3.88 | 0 | Hydrophobic |
N | O | HOH- 276 | 2.98 | 164.86 | H-Bond (Ligand Donor) |