2.000 Å
X-ray
2006-02-27
Min | Mean | Median | Standard Deviation | Max | Count | |
---|---|---|---|---|---|---|
pChEMBL: | 6.220 | 6.220 | 6.220 | 0.000 | 6.220 | 1 |
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 |
---|---|
B | 100 % |
B-Factor: | 41.236 |
---|---|
Number of residues: | 41 |
Including | |
Standard Amino Acids: | 38 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 2 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.108 | 246.375 |
% Hydrophobic | % Polar |
---|---|
68.49 | 31.51 |
According to VolSite |
HET Code: | F21 |
---|---|
Formula: | C14H20FN2O2S2 |
Molecular weight: | 331.449 g/mol |
DrugBank ID: | DB07739 |
Buried Surface Area: | 82.31 % |
Polar Surface area: | 87.67 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 3 |
H-Bond Donors: | 1 |
Rings: | 3 |
Aromatic rings: | 1 |
Anionic atoms: | 0 |
Cationic atoms: | 1 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 3 |
X | Y | Z |
---|---|---|
25.7716 | 59.2538 | -25.1474 |
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 |
C4 | CE1 | TYR- 35 | 3.94 | 0 | Hydrophobic |
C6 | CB | ASN- 39 | 3.79 | 0 | Hydrophobic |
C14 | CE2 | TYR- 40 | 3.88 | 0 | Hydrophobic |
C12 | CE2 | TYR- 40 | 4.24 | 0 | Hydrophobic |
S2 | CE2 | TYR- 40 | 3.66 | 0 | Hydrophobic |
C14 | CB | ARG- 44 | 4.17 | 0 | Hydrophobic |
C14 | CG1 | VAL- 53 | 4.11 | 0 | Hydrophobic |
C13 | CB | LYS- 57 | 3.65 | 0 | Hydrophobic |
C13 | CE1 | TYR- 85 | 4.32 | 0 | Hydrophobic |
S2 | CE2 | TYR- 126 | 3.78 | 0 | Hydrophobic |
C12 | CE1 | PHE- 182 | 4.1 | 0 | Hydrophobic |
F1 | CB | PHE- 182 | 4.29 | 0 | Hydrophobic |
C4 | CG | PHE- 182 | 4.02 | 0 | Hydrophobic |
DuAr | DuAr | PHE- 182 | 3.72 | 0 | Aromatic Face/Face |
F1 | CB | ALA- 186 | 3.67 | 0 | Hydrophobic |
N2 | OE2 | GLU- 219 | 3.32 | 140.87 | H-Bond (Ligand Donor) |
N2 | OE1 | GLU- 219 | 2.8 | 154.49 | H-Bond (Ligand Donor) |
N2 | OE2 | GLU- 219 | 3.32 | 0 | Ionic (Ligand Cationic) |
N2 | OE1 | GLU- 219 | 2.8 | 0 | Ionic (Ligand Cationic) |
C11 | CG | TYR- 222 | 3.36 | 0 | Hydrophobic |
F1 | CE2 | TYR- 222 | 3.57 | 0 | Hydrophobic |
C8 | CE | MET- 258 | 4.43 | 0 | Hydrophobic |
N2 | OD2 | ASP- 267 | 3.17 | 0 | Ionic (Ligand Cationic) |