1.350 Å
X-ray
2009-03-28
Name: | Death-associated protein kinase 1 |
---|---|
ID: | DAPK1_HUMAN |
AC: | P53355 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | 2.7.11.1 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 14.998 |
---|---|
Number of residues: | 34 |
Including | |
Standard Amino Acids: | 33 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.792 | 310.500 |
% Hydrophobic | % Polar |
---|---|
65.22 | 34.78 |
According to VolSite |
HET Code: | ANP |
---|---|
Formula: | C10H13N6O12P3 |
Molecular weight: | 502.164 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 68.83 % |
Polar Surface area: | 322.68 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 16 |
H-Bond Donors: | 4 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 4 |
Cationic atoms: | 0 |
Rule of Five Violation: | 2 |
Rotatable Bonds: | 8 |
X | Y | Z |
---|---|---|
21.1971 | 1.28106 | 11.7051 |
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 |
O1G | N | VAL- 23 | 2.83 | 144.47 | H-Bond (Protein Donor) |
C1' | CB | VAL- 27 | 4.16 | 0 | Hydrophobic |
C5' | CG2 | VAL- 27 | 3.99 | 0 | Hydrophobic |
O1B | NZ | LYS- 42 | 3.6 | 0 | Ionic (Protein Cationic) |
O1A | NZ | LYS- 42 | 2.68 | 0 | Ionic (Protein Cationic) |
O1A | NZ | LYS- 42 | 2.68 | 159.36 | H-Bond (Protein Donor) |
N6 | O | GLU- 94 | 2.74 | 159.85 | H-Bond (Ligand Donor) |
N1 | N | VAL- 96 | 3.15 | 160.45 | H-Bond (Protein Donor) |
O2' | OE2 | GLU- 100 | 2.73 | 151.28 | H-Bond (Ligand Donor) |
C2' | SD | MET- 146 | 3.94 | 0 | Hydrophobic |
C3' | CD1 | ILE- 160 | 3.67 | 0 | Hydrophobic |
O2G | OD2 | ASP- 161 | 2.9 | 146.77 | H-Bond (Protein Donor) |
O2' | O | HOH- 340 | 2.98 | 132.2 | H-Bond (Protein Donor) |