2.250 Å
X-ray
2009-02-22
Min | Mean | Median | Standard Deviation | Max | Count | |
---|---|---|---|---|---|---|
pChEMBL: | 7.240 | 7.830 | 7.840 | 0.340 | 8.390 | 6 |
Name: | Mitogen-activated protein kinase 14 |
---|---|
ID: | MK14_HUMAN |
AC: | Q16539 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 26.111 |
---|---|
Number of residues: | 29 |
Including | |
Standard Amino Acids: | 29 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 0 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.045 | 918.000 |
% Hydrophobic | % Polar |
---|---|
51.10 | 48.90 |
According to VolSite |
HET Code: | SB2 |
---|---|
Formula: | C21H16FN3OS |
Molecular weight: | 377.435 g/mol |
DrugBank ID: | DB08521 |
Buried Surface Area: | 60.18 % |
Polar Surface area: | 77.84 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 3 |
H-Bond Donors: | 1 |
Rings: | 4 |
Aromatic rings: | 4 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 4 |
X | Y | Z |
---|---|---|
22.4907 | 0.310519 | -19.1533 |
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 |
CB5 | CG2 | VAL- 30 | 4.39 | 0 | Hydrophobic |
C1 | CD2 | TYR- 35 | 3.97 | 0 | Hydrophobic |
CA4 | CB | TYR- 35 | 4.41 | 0 | Hydrophobic |
DuAr | DuAr | TYR- 35 | 3.85 | 0 | Aromatic Face/Face |
CD5 | CG2 | VAL- 38 | 4.48 | 0 | Hydrophobic |
CB5 | CG1 | VAL- 38 | 3.99 | 0 | Hydrophobic |
CB3 | CB | ALA- 51 | 3.47 | 0 | Hydrophobic |
CD5 | CB | ALA- 51 | 3.85 | 0 | Hydrophobic |
CA5 | CD | LYS- 53 | 4.48 | 0 | Hydrophobic |
CD5 | CB | LYS- 53 | 3.74 | 0 | Hydrophobic |
NC3 | NZ | LYS- 53 | 3.2 | 145.97 | H-Bond (Protein Donor) |
CD2 | CD1 | LEU- 75 | 4.21 | 0 | Hydrophobic |
CD2 | CD1 | ILE- 84 | 3.87 | 0 | Hydrophobic |
FD3 | CD2 | LEU- 86 | 3.89 | 0 | Hydrophobic |
FD3 | CB | LEU- 104 | 3.21 | 0 | Hydrophobic |
CB3 | CG2 | THR- 106 | 3.97 | 0 | Hydrophobic |
FD3 | CB | THR- 106 | 3.8 | 0 | Hydrophobic |
CD4 | CG2 | THR- 106 | 3.61 | 0 | Hydrophobic |
NB1 | N | MET- 109 | 2.83 | 156.6 | H-Bond (Protein Donor) |
CA6 | CD1 | PHE- 169 | 3.47 | 0 | Hydrophobic |
CA5 | CB | PHE- 169 | 4.01 | 0 | Hydrophobic |
DuAr | DuAr | PHE- 169 | 3.8 | 0 | Aromatic Face/Face |
CB5 | CD2 | LEU- 171 | 3.52 | 0 | Hydrophobic |