2.200 Å
X-ray
2003-09-10
Min | Mean | Median | Standard Deviation | Max | Count | |
---|---|---|---|---|---|---|
pChEMBL: | 5.700 | 5.710 | 5.710 | 0.010 | 5.720 | 2 |
Name: | Cyclin-dependent-like kinase 5 |
---|---|
ID: | CDK5_HUMAN |
AC: | Q00535 |
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: | 24.818 |
---|---|
Number of residues: | 35 |
Including | |
Standard Amino Acids: | 35 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 0 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.818 | 529.875 |
% Hydrophobic | % Polar |
---|---|
50.96 | 49.04 |
According to VolSite |
HET Code: | RRC |
---|---|
Formula: | C19H26N6O |
Molecular weight: | 354.449 g/mol |
DrugBank ID: | DB06195 |
Buried Surface Area: | 66.4 % |
Polar Surface area: | 87.89 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 6 |
H-Bond Donors: | 3 |
Rings: | 3 |
Aromatic rings: | 3 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 8 |
X | Y | Z |
---|---|---|
59.6262 | 28.9702 | 26.8357 |
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 |
CAC | CG1 | ILE- 10 | 3.73 | 0 | Hydrophobic |
CAI | CG2 | ILE- 10 | 4.21 | 0 | Hydrophobic |
CAF | CG2 | ILE- 10 | 3.76 | 0 | Hydrophobic |
CAI | CG2 | VAL- 18 | 3.59 | 0 | Hydrophobic |
CBA | CG1 | VAL- 18 | 4 | 0 | Hydrophobic |
CBA | CB | ALA- 31 | 3.72 | 0 | Hydrophobic |
CBA | CD | LYS- 33 | 4.18 | 0 | Hydrophobic |
CAY | CG2 | VAL- 64 | 3.61 | 0 | Hydrophobic |
CAZ | CG | PHE- 80 | 4.31 | 0 | Hydrophobic |
CAY | CD2 | PHE- 80 | 3.9 | 0 | Hydrophobic |
CBA | CD1 | PHE- 80 | 3.41 | 0 | Hydrophobic |
NAO | N | CYS- 83 | 3.25 | 160.22 | H-Bond (Protein Donor) |
NAJ | O | CYS- 83 | 2.81 | 141.89 | H-Bond (Ligand Donor) |
CAH | CD | LYS- 89 | 4.3 | 0 | Hydrophobic |
OAP | O | GLN- 130 | 2.83 | 171.34 | H-Bond (Ligand Donor) |
CAD | CD2 | LEU- 133 | 4.3 | 0 | Hydrophobic |
CAY | CD1 | LEU- 133 | 4.01 | 0 | Hydrophobic |
CAY | CB | ALA- 143 | 4.24 | 0 | Hydrophobic |