2.200 Å
X-ray
2010-01-30
Name: | Myosin heavy chain kinase A |
---|---|
ID: | MHCKA_DICDI |
AC: | P42527 |
Organism: | Dictyostelium discoideum |
Reign: | Eukaryota |
TaxID: | 44689 |
EC Number: | 2.7.11.7 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 19.445 |
---|---|
Number of residues: | 29 |
Including | |
Standard Amino Acids: | 27 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 1 |
Cofactors: | |
Metals: | MG |
Ligandability | Volume (Å3) |
---|---|
0.100 | 698.625 |
% Hydrophobic | % Polar |
---|---|
43.48 | 56.52 |
According to VolSite |
HET Code: | ATP |
---|---|
Formula: | C10H12N5O13P3 |
Molecular weight: | 503.149 g/mol |
DrugBank ID: | DB00171 |
Buried Surface Area: | 65.32 % |
Polar Surface area: | 319.88 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 17 |
H-Bond Donors: | 3 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 4 |
Cationic atoms: | 0 |
Rule of Five Violation: | 2 |
Rotatable Bonds: | 8 |
X | Y | Z |
---|---|---|
11.9176 | 24.9958 | -14.3412 |
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' | CB | ALA- 587 | 4.04 | 0 | Hydrophobic |
C1' | CB | ALA- 587 | 3.9 | 0 | Hydrophobic |
O1B | N | LEU- 591 | 2.85 | 144.85 | H-Bond (Protein Donor) |
O1B | N | ARG- 592 | 3.02 | 143.44 | H-Bond (Protein Donor) |
O2B | NH2 | ARG- 592 | 3.46 | 143.96 | H-Bond (Protein Donor) |
O2B | CZ | ARG- 592 | 3.93 | 0 | Ionic (Protein Cationic) |
O1A | CZ | ARG- 592 | 3.73 | 0 | Ionic (Protein Cationic) |
O1A | NZ | LYS- 645 | 2.68 | 146.99 | H-Bond (Protein Donor) |
N7 | NZ | LYS- 645 | 3.08 | 143.9 | H-Bond (Protein Donor) |
O1A | NZ | LYS- 645 | 2.68 | 0 | Ionic (Protein Cationic) |
N6 | OE2 | GLU- 713 | 2.82 | 170.67 | H-Bond (Ligand Donor) |
N6 | O | PRO- 714 | 2.91 | 144.4 | H-Bond (Ligand Donor) |
N1 | N | LEU- 716 | 3.15 | 171.23 | H-Bond (Protein Donor) |
C1' | CE1 | PHE- 720 | 4.46 | 0 | Hydrophobic |
C2' | CZ | PHE- 720 | 3.76 | 0 | Hydrophobic |
O1G | NZ | LYS- 722 | 2.63 | 0 | Ionic (Protein Cationic) |
O2G | NZ | LYS- 722 | 3.7 | 0 | Ionic (Protein Cationic) |
O1G | NE2 | GLN- 758 | 3.09 | 145.84 | H-Bond (Protein Donor) |
O1G | MG | MG- 1006 | 2.49 | 0 | Metal Acceptor |
O2A | MG | MG- 1006 | 2.34 | 0 | Metal Acceptor |
O3' | MG | MG- 1006 | 2.78 | 0 | Metal Acceptor |