2.150 Å
X-ray
2006-03-02
Min | Mean | Median | Standard Deviation | Max | Count | |
---|---|---|---|---|---|---|
pChEMBL: | 7.200 | 7.270 | 7.200 | 0.100 | 7.410 | 3 |
Name: | Phenylethanolamine N-methyltransferase |
---|---|
ID: | PNMT_HUMAN |
AC: | P11086 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | 2.1.1.28 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 41.999 |
---|---|
Number of residues: | 38 |
Including | |
Standard Amino Acids: | 35 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 2 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.121 | 259.875 |
% Hydrophobic | % Polar |
---|---|
68.83 | 31.17 |
According to VolSite |
HET Code: | F83 |
---|---|
Formula: | C16H18ClN2O3S |
Molecular weight: | 353.844 g/mol |
DrugBank ID: | DB07747 |
Buried Surface Area: | 82.94 % |
Polar Surface area: | 91.39 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 3 |
H-Bond Donors: | 3 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 0 |
Cationic atoms: | 1 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 4 |
X | Y | Z |
---|---|---|
27.5803 | 44.5127 | 15.3767 |
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 | CE1 | TYR- 35 | 3.89 | 0 | Hydrophobic |
N2 | O | ASN- 39 | 2.99 | 157.22 | H-Bond (Ligand Donor) |
C8 | CB | ASN- 39 | 3.68 | 0 | Hydrophobic |
C11 | CG1 | VAL- 53 | 3.78 | 0 | Hydrophobic |
C13 | CG | LYS- 57 | 4.05 | 0 | Hydrophobic |
CL1 | CB | LYS- 57 | 4.07 | 0 | Hydrophobic |
CL1 | CG | LEU- 58 | 3.78 | 0 | Hydrophobic |
CL1 | CD1 | TYR- 85 | 3.61 | 0 | Hydrophobic |
CL1 | CE2 | TYR- 126 | 3.68 | 0 | Hydrophobic |
C1 | CB | PHE- 182 | 4.48 | 0 | Hydrophobic |
C10 | CG | PHE- 182 | 3.88 | 0 | Hydrophobic |
DuAr | DuAr | PHE- 182 | 3.84 | 0 | Aromatic Face/Face |
C1 | CB | ALA- 186 | 4.45 | 0 | Hydrophobic |
N1 | OE1 | GLU- 219 | 2.77 | 147.35 | H-Bond (Ligand Donor) |
N1 | OE1 | GLU- 219 | 2.77 | 0 | Ionic (Ligand Cationic) |
N1 | OE2 | GLU- 219 | 3.63 | 0 | Ionic (Ligand Cationic) |
C1 | CD2 | TYR- 222 | 3.52 | 0 | Hydrophobic |
C5 | CE | MET- 258 | 4.23 | 0 | Hydrophobic |
N1 | OD2 | ASP- 267 | 3.62 | 0 | Ionic (Ligand Cationic) |
N1 | O | HOH- 1010 | 2.63 | 157.37 | H-Bond (Ligand Donor) |