2.200 Å
X-ray
2012-03-16
Name: | Dual specificity mitogen-activated protein kinase kinase 1 |
---|---|
ID: | MP2K1_HUMAN |
AC: | Q02750 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | 2.7.12.2 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 52.887 |
---|---|
Number of residues: | 34 |
Including | |
Standard Amino Acids: | 32 |
Non Standard Amino Acids: | 2 |
Water Molecules: | 0 |
Cofactors: | ACP |
Metals: | MG |
Ligandability | Volume (Å3) |
---|---|
0.997 | 658.125 |
% Hydrophobic | % Polar |
---|---|
50.26 | 49.74 |
According to VolSite |
HET Code: | YQY |
---|---|
Formula: | C17H16F3IN3O2 |
Molecular weight: | 478.228 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 72.02 % |
Polar Surface area: | 80.21 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 3 |
H-Bond Donors: | 3 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 0 |
Cationic atoms: | 1 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 4 |
X | Y | Z |
---|---|---|
27.1713 | -21.8734 | 4.03077 |
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 |
O18 | NZ | LYS- 97 | 2.63 | 129.13 | H-Bond (Protein Donor) |
F15 | CD | LYS- 97 | 4.14 | 0 | Hydrophobic |
F22 | CD2 | LEU- 115 | 4.15 | 0 | Hydrophobic |
F26 | CD2 | LEU- 115 | 3.39 | 0 | Hydrophobic |
I14 | CD2 | LEU- 118 | 4.43 | 0 | Hydrophobic |
C2 | CD1 | LEU- 118 | 3.96 | 0 | Hydrophobic |
C3 | CD1 | LEU- 118 | 3.86 | 0 | Hydrophobic |
I14 | CB | VAL- 127 | 4.11 | 0 | Hydrophobic |
C5 | CD1 | ILE- 141 | 4.06 | 0 | Hydrophobic |
F15 | CD1 | ILE- 141 | 3.57 | 0 | Hydrophobic |
C8 | CD1 | ILE- 141 | 4.18 | 0 | Hydrophobic |
C6 | CG2 | ILE- 141 | 3.86 | 0 | Hydrophobic |
F15 | CE | MET- 143 | 4.26 | 0 | Hydrophobic |
C1 | SD | MET- 143 | 3.79 | 0 | Hydrophobic |
O23 | OD2 | ASP- 190 | 2.96 | 151.23 | H-Bond (Ligand Donor) |
N25 | OD2 | ASP- 190 | 3.85 | 0 | Ionic (Ligand Cationic) |
O23 | ND2 | ASN- 195 | 3.36 | 149.04 | H-Bond (Protein Donor) |
C20 | CB | ASP- 208 | 4.38 | 0 | Hydrophobic |
I14 | CZ | PHE- 209 | 3.94 | 0 | Hydrophobic |
C4 | CG2 | VAL- 211 | 4.17 | 0 | Hydrophobic |
F22 | CG2 | VAL- 211 | 3.53 | 0 | Hydrophobic |
F22 | CB | SER- 212 | 3.72 | 0 | Hydrophobic |
C11 | CG | LEU- 215 | 3.86 | 0 | Hydrophobic |
C8 | CD2 | LEU- 215 | 4.12 | 0 | Hydrophobic |
C10 | CD2 | LEU- 215 | 3.65 | 0 | Hydrophobic |
C11 | CG1 | ILE- 216 | 4.47 | 0 | Hydrophobic |
C12 | SD | MET- 219 | 4.04 | 0 | Hydrophobic |
N25 | O1G | ACP- 1383 | 3.34 | 126.52 | H-Bond (Ligand Donor) |
N25 | O3G | ACP- 1383 | 2.71 | 126.6 | H-Bond (Ligand Donor) |
N25 | O1G | ACP- 1383 | 3.34 | 0 | Ionic (Ligand Cationic) |
N25 | O2G | ACP- 1383 | 3.73 | 0 | Ionic (Ligand Cationic) |
N25 | O3G | ACP- 1383 | 2.71 | 0 | Ionic (Ligand Cationic) |