2.450 Å
X-ray
2004-03-02
Name: | Heat shock protein HSP 90-beta |
---|---|
ID: | HS90B_HUMAN |
AC: | P08238 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 52.089 |
---|---|
Number of residues: | 37 |
Including | |
Standard Amino Acids: | 35 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 2 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.224 | 810.000 |
% Hydrophobic | % Polar |
---|---|
48.75 | 51.25 |
According to VolSite |
HET Code: | PU3 |
---|---|
Formula: | C19H25N5O3 |
Molecular weight: | 371.433 g/mol |
DrugBank ID: | DB02754 |
Buried Surface Area: | 60.61 % |
Polar Surface area: | 97.31 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 7 |
H-Bond Donors: | 1 |
Rings: | 3 |
Aromatic rings: | 3 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 8 |
X | Y | Z |
---|---|---|
3.60752 | 11.1344 | 24.759 |
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 |
C9 | CB | ASN- 51 | 4.29 | 0 | Hydrophobic |
N5 | OD2 | ASP- 93 | 2.66 | 160.87 | H-Bond (Ligand Donor) |
C8 | SD | MET- 98 | 4.45 | 0 | Hydrophobic |
C15 | SD | MET- 98 | 3.96 | 0 | Hydrophobic |
C2 | SD | MET- 98 | 3.97 | 0 | Hydrophobic |
C8 | CD2 | LEU- 103 | 3.89 | 0 | Hydrophobic |
C15 | CD1 | LEU- 107 | 3.59 | 0 | Hydrophobic |
C17 | CD2 | LEU- 107 | 3.85 | 0 | Hydrophobic |
C3 | CD1 | LEU- 107 | 3.68 | 0 | Hydrophobic |
C19 | CB | ALA- 111 | 3.68 | 0 | Hydrophobic |
C7 | CE2 | PHE- 138 | 3.85 | 0 | Hydrophobic |
C8 | CZ | PHE- 138 | 3.56 | 0 | Hydrophobic |
C6 | CB | PHE- 138 | 3.49 | 0 | Hydrophobic |
C1 | CB | PHE- 138 | 3.59 | 0 | Hydrophobic |
C19 | CE2 | TYR- 139 | 3.95 | 0 | Hydrophobic |
C7 | CZ | TYR- 139 | 3.85 | 0 | Hydrophobic |
C8 | CG2 | VAL- 150 | 3.5 | 0 | Hydrophobic |
C7 | CZ2 | TRP- 162 | 3.86 | 0 | Hydrophobic |
C8 | CD2 | TRP- 162 | 3.9 | 0 | Hydrophobic |