2.150 Å
X-ray
2013-11-06
Name: | Mitogen-activated protein kinase 1 |
---|---|
ID: | MK01_HUMAN |
AC: | P28482 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | 2.7.11.24 |
Chain Name: | Percentage of Residues within binding site |
---|---|
D | 2 % |
E | 98 % |
B-Factor: | 31.202 |
---|---|
Number of residues: | 46 |
Including | |
Standard Amino Acids: | 41 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 5 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.437 | 1211.625 |
% Hydrophobic | % Polar |
---|---|
45.13 | 54.87 |
According to VolSite |
HET Code: | ANP |
---|---|
Formula: | C10H13N6O12P3 |
Molecular weight: | 502.164 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 71.01 % |
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 |
---|---|---|
-35.8948 | 38.6088 | -50.1027 |
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 |
O2G | N | ALA- 35 | 2.78 | 162.41 | H-Bond (Protein Donor) |
O2B | N | TYR- 36 | 2.91 | 154.02 | H-Bond (Protein Donor) |
O2B | N | GLY- 37 | 2.96 | 146.43 | H-Bond (Protein Donor) |
C1' | CG2 | VAL- 39 | 4.3 | 0 | Hydrophobic |
C5' | CG2 | VAL- 39 | 4.01 | 0 | Hydrophobic |
O1B | NZ | LYS- 54 | 2.82 | 172.2 | H-Bond (Protein Donor) |
O1A | NZ | LYS- 54 | 2.76 | 149.59 | H-Bond (Protein Donor) |
O1B | NZ | LYS- 54 | 2.82 | 0 | Ionic (Protein Cationic) |
O1A | NZ | LYS- 54 | 2.76 | 0 | Ionic (Protein Cationic) |
N6 | OE1 | GLN- 105 | 2.93 | 169.98 | H-Bond (Ligand Donor) |
N6 | O | ASP- 106 | 2.94 | 168.04 | H-Bond (Ligand Donor) |
N1 | N | MET- 108 | 3.06 | 161.92 | H-Bond (Protein Donor) |
O2' | OD2 | ASP- 111 | 2.61 | 164.76 | H-Bond (Ligand Donor) |
O1G | NZ | LYS- 151 | 3.98 | 0 | Ionic (Protein Cationic) |
O3G | NZ | LYS- 151 | 2.69 | 0 | Ionic (Protein Cationic) |
O3G | NZ | LYS- 151 | 2.69 | 168.77 | H-Bond (Protein Donor) |
O3' | O | SER- 153 | 2.68 | 145.12 | H-Bond (Ligand Donor) |
C2' | CD2 | LEU- 156 | 3.99 | 0 | Hydrophobic |
N3B | OD2 | ASP- 167 | 3.44 | 134.64 | H-Bond (Ligand Donor) |
N3B | OD1 | ASP- 167 | 2.84 | 157.81 | H-Bond (Ligand Donor) |
O3G | O | HOH- 510 | 2.72 | 179.98 | H-Bond (Protein Donor) |