2.700 Å
X-ray
2015-09-24
Min | Mean | Median | Standard Deviation | Max | Count | |
---|---|---|---|---|---|---|
pChEMBL: | 5.680 | 6.970 | 7.620 | 0.910 | 7.620 | 3 |
Name: | Receptor-interacting serine/threonine-protein kinase 2 |
---|---|
ID: | RIPK2_HUMAN |
AC: | O43353 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | 2.7.11.1 |
Chain Name: | Percentage of Residues within binding site |
---|---|
B | 100 % |
B-Factor: | 42.344 |
---|---|
Number of residues: | 32 |
Including | |
Standard Amino Acids: | 31 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.058 | 560.250 |
% Hydrophobic | % Polar |
---|---|
45.78 | 54.22 |
According to VolSite |
HET Code: | SB2 |
---|---|
Formula: | C21H16FN3OS |
Molecular weight: | 377.435 g/mol |
DrugBank ID: | DB08521 |
Buried Surface Area: | 63.74 % |
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 |
---|---|---|
47.5274 | 54.2976 | 23.1062 |
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 | CD1 | LEU- 24 | 4.34 | 0 | Hydrophobic |
CD1 | CG1 | VAL- 32 | 4.15 | 0 | Hydrophobic |
CD6 | CG2 | VAL- 32 | 4.36 | 0 | Hydrophobic |
CB5 | CG1 | VAL- 32 | 3.76 | 0 | Hydrophobic |
CB3 | CB | ALA- 45 | 3.9 | 0 | Hydrophobic |
CD4 | CD | LYS- 47 | 3.94 | 0 | Hydrophobic |
CD2 | CB | LYS- 47 | 3.56 | 0 | Hydrophobic |
FD3 | CD1 | LEU- 70 | 3.59 | 0 | Hydrophobic |
CB3 | CD2 | LEU- 79 | 3.89 | 0 | Hydrophobic |
CD5 | CD2 | LEU- 79 | 3.74 | 0 | Hydrophobic |
FD3 | CG2 | ILE- 93 | 3.27 | 0 | Hydrophobic |
FD3 | CG2 | THR- 95 | 3.34 | 0 | Hydrophobic |
NB1 | N | MET- 98 | 2.91 | 160.78 | H-Bond (Protein Donor) |
CB3 | CG | MET- 98 | 4.13 | 0 | Hydrophobic |
CA6 | CD2 | LEU- 153 | 4.46 | 0 | Hydrophobic |
CB3 | CD1 | LEU- 153 | 3.56 | 0 | Hydrophobic |
CD5 | CB | ALA- 163 | 4.17 | 0 | Hydrophobic |
NC3 | O | HOH- 2011 | 2.74 | 179.96 | H-Bond (Protein Donor) |