2.400 Å
X-ray
2015-10-15
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 |
---|---|
B | 100 % |
B-Factor: | 41.398 |
---|---|
Number of residues: | 28 |
Including | |
Standard Amino Acids: | 27 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.245 | 394.875 |
% Hydrophobic | % Polar |
---|---|
52.99 | 47.01 |
According to VolSite |
HET Code: | ANP |
---|---|
Formula: | C10H13N6O12P3 |
Molecular weight: | 502.164 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 67 % |
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 |
---|---|---|
-15.6747 | 14.2288 | 5.14461 |
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' | CE2 | PHE- 586 | 4.48 | 0 | Hydrophobic |
C4' | CB | ALA- 587 | 4 | 0 | Hydrophobic |
C1' | CB | ALA- 587 | 3.7 | 0 | Hydrophobic |
O2B | N | ALA- 590 | 2.97 | 158.57 | H-Bond (Protein Donor) |
O3G | N | LEU- 591 | 2.66 | 151.52 | H-Bond (Protein Donor) |
O1G | NE | ARG- 592 | 2.7 | 147.2 | H-Bond (Protein Donor) |
O1G | NH2 | ARG- 592 | 3.25 | 125.86 | H-Bond (Protein Donor) |
O2G | N | ARG- 592 | 3.21 | 139.05 | H-Bond (Protein Donor) |
O1G | CZ | ARG- 592 | 3.37 | 0 | Ionic (Protein Cationic) |
O1A | NZ | LYS- 645 | 3.08 | 152.12 | H-Bond (Protein Donor) |
N7 | NZ | LYS- 645 | 2.93 | 148.16 | H-Bond (Protein Donor) |
O1A | NZ | LYS- 645 | 3.08 | 0 | Ionic (Protein Cationic) |
N6 | OE1 | GLU- 713 | 2.86 | 161.31 | H-Bond (Ligand Donor) |
N6 | O | PRO- 714 | 3.08 | 145.69 | H-Bond (Ligand Donor) |
N1 | N | LEU- 716 | 2.84 | 163.05 | H-Bond (Protein Donor) |
C3' | CE1 | PHE- 720 | 3.63 | 0 | Hydrophobic |
C2' | CD1 | PHE- 720 | 3.57 | 0 | Hydrophobic |
O1B | NE2 | GLN- 758 | 3.27 | 162.77 | H-Bond (Protein Donor) |
N3B | OD2 | ASP- 766 | 2.73 | 141.86 | H-Bond (Ligand Donor) |