2.500 Å
X-ray
2011-01-17
Name: | 3-phosphoinositide-dependent protein kinase 1 |
---|---|
ID: | PDPK1_HUMAN |
AC: | O15530 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | 2.7.11.1 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 35.845 |
---|---|
Number of residues: | 30 |
Including | |
Standard Amino Acids: | 30 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 0 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.919 | 448.875 |
% Hydrophobic | % Polar |
---|---|
54.89 | 45.11 |
According to VolSite |
HET Code: | 3Q0 |
---|---|
Formula: | C13H15N7 |
Molecular weight: | 269.305 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 68 % |
Polar Surface area: | 118.53 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 6 |
H-Bond Donors: | 4 |
Rings: | 3 |
Aromatic rings: | 3 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 3 |
X | Y | Z |
---|---|---|
-43.2741 | 16.7098 | 12.0058 |
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 |
C13 | CB | LEU- 88 | 4.31 | 0 | Hydrophobic |
C5 | CG2 | VAL- 96 | 3.5 | 0 | Hydrophobic |
C11 | CG2 | VAL- 96 | 3.93 | 0 | Hydrophobic |
C20 | CG1 | VAL- 96 | 4.19 | 0 | Hydrophobic |
C1 | CG2 | VAL- 96 | 3.59 | 0 | Hydrophobic |
C19 | CB | ALA- 109 | 3.98 | 0 | Hydrophobic |
N10 | NZ | LYS- 111 | 2.78 | 163.59 | H-Bond (Protein Donor) |
DuAr | NZ | LYS- 111 | 3.96 | 114.42 | Pi/Cation |
N9 | OE2 | GLU- 130 | 2.88 | 165.98 | H-Bond (Ligand Donor) |
C20 | CD1 | LEU- 159 | 4.03 | 0 | Hydrophobic |
N18 | O | SER- 160 | 2.91 | 128.42 | H-Bond (Ligand Donor) |
N17 | N | ALA- 162 | 3.01 | 175.61 | H-Bond (Protein Donor) |
N16 | O | ALA- 162 | 3.22 | 134.38 | H-Bond (Ligand Donor) |
C14 | CD1 | LEU- 212 | 3.42 | 0 | Hydrophobic |
C19 | CD1 | LEU- 212 | 3.52 | 0 | Hydrophobic |
N7 | OG1 | THR- 222 | 2.78 | 146.58 | H-Bond (Protein Donor) |
C11 | CG2 | THR- 222 | 4.07 | 0 | Hydrophobic |