2.550 Å
X-ray
2009-01-05
Name: | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 |
---|---|
ID: | AT2A1_RABIT |
AC: | P04191 |
Organism: | Oryctolagus cuniculus |
Reign: | Eukaryota |
TaxID: | 9986 |
EC Number: | 3.6.3.8 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 99.999 |
---|---|
Number of residues: | 30 |
Including | |
Standard Amino Acids: | 29 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 0 |
Cofactors: | |
Metals: | MG |
Ligandability | Volume (Å3) |
---|---|
0.338 | 2332.125 |
% Hydrophobic | % Polar |
---|---|
48.34 | 51.66 |
According to VolSite |
HET Code: | CZA |
---|---|
Formula: | C20H20N2O3 |
Molecular weight: | 336.384 g/mol |
DrugBank ID: | DB07604 |
Buried Surface Area: | 69 % |
Polar Surface area: | 77.42 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 3 |
H-Bond Donors: | 2 |
Rings: | 5 |
Aromatic rings: | 2 |
Anionic atoms: | 1 |
Cationic atoms: | 1 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 1 |
X | Y | Z |
---|---|---|
31.957 | 11.521 | 11.2989 |
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 |
C1 | CE1 | PHE- 57 | 4.02 | 0 | Hydrophobic |
C14 | CD1 | LEU- 61 | 3.83 | 0 | Hydrophobic |
C8 | CD1 | LEU- 61 | 3.43 | 0 | Hydrophobic |
C1 | CG1 | VAL- 62 | 3.81 | 0 | Hydrophobic |
C7 | CG1 | VAL- 62 | 3.6 | 0 | Hydrophobic |
C10 | CG1 | VAL- 62 | 3.75 | 0 | Hydrophobic |
C10 | CD2 | LEU- 65 | 4.38 | 0 | Hydrophobic |
C1 | CD1 | LEU- 98 | 3.82 | 0 | Hydrophobic |
C10 | CD1 | LEU- 98 | 4.29 | 0 | Hydrophobic |
C1 | CB | ASN- 101 | 3.96 | 0 | Hydrophobic |
O3 | ND2 | ASN- 101 | 2.88 | 134.57 | H-Bond (Protein Donor) |
C1 | CB | ALA- 102 | 3.53 | 0 | Hydrophobic |
C11 | CG2 | ILE- 307 | 3.69 | 0 | Hydrophobic |
C8 | CG2 | ILE- 307 | 4.38 | 0 | Hydrophobic |
C11 | CB | GLU- 309 | 3.94 | 0 | Hydrophobic |
C19 | CD1 | LEU- 311 | 3.37 | 0 | Hydrophobic |
C12 | CG | PRO- 312 | 3.99 | 0 | Hydrophobic |
O2 | MG | MG- 1000 | 2.4 | 0 | Metal Acceptor |
O1 | MG | MG- 1000 | 2.36 | 0 | Metal Acceptor |