1.260 Å
X-ray
2011-05-18
Name: | Protease |
---|---|
ID: | Q7SSE3_9HIV1 |
AC: | Q7SSE3 |
Organism: | Human immunodeficiency virus 1 |
Reign: | Viruses |
TaxID: | 11676 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 51 % |
B | 49 % |
B-Factor: | 16.546 |
---|---|
Number of residues: | 44 |
Including | |
Standard Amino Acids: | 43 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 0 |
Cofactors: | |
Metals: | IOD |
Ligandability | Volume (Å3) |
---|---|
0.819 | 789.750 |
% Hydrophobic | % Polar |
---|---|
45.73 | 54.27 |
According to VolSite |
HET Code: | 478 |
---|---|
Formula: | C25H35N3O6S |
Molecular weight: | 505.627 g/mol |
DrugBank ID: | DB00701 |
Buried Surface Area: | 66.7 % |
Polar Surface area: | 139.57 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 7 |
H-Bond Donors: | 3 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 1 |
Rotatable Bonds: | 12 |
X | Y | Z |
---|---|---|
16.4716 | 22.9494 | 17.0959 |
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 |
C7 | CD2 | LEU- 23 | 4.48 | 0 | Hydrophobic |
C9 | CD2 | LEU- 23 | 4.04 | 0 | Hydrophobic |
C14 | CB | ALA- 28 | 4.17 | 0 | Hydrophobic |
C19 | CB | ALA- 28 | 3.49 | 0 | Hydrophobic |
N3 | O | ASP- 30 | 3.03 | 138.93 | H-Bond (Ligand Donor) |
C19 | CG2 | ILE- 32 | 4.12 | 0 | Hydrophobic |
C2 | CG1 | ILE- 50 | 4.19 | 0 | Hydrophobic |
C23 | CG1 | ILE- 50 | 4.28 | 0 | Hydrophobic |
C12 | CG | PRO- 81 | 4.05 | 0 | Hydrophobic |
C13 | CB | PRO- 81 | 4.41 | 0 | Hydrophobic |
C11 | CG2 | ILE- 82 | 3.81 | 0 | Hydrophobic |
C18 | CD1 | ILE- 84 | 4.04 | 0 | Hydrophobic |
C10 | CD1 | ILE- 84 | 3.94 | 0 | Hydrophobic |
C24 | CD2 | LEU- 123 | 3.77 | 0 | Hydrophobic |
O3 | OD1 | ASP- 125 | 2.64 | 158.54 | H-Bond (Protein Donor) |
N1 | O | GLY- 127 | 3.22 | 163.04 | H-Bond (Ligand Donor) |
C25 | CB | ALA- 128 | 3.72 | 0 | Hydrophobic |
C25 | CB | ASP- 130 | 4.04 | 0 | Hydrophobic |
O6 | N | ASP- 130 | 3.21 | 155.74 | H-Bond (Protein Donor) |
C25 | CG2 | ILE- 132 | 3.82 | 0 | Hydrophobic |
C1 | CG1 | VAL- 147 | 3.67 | 0 | Hydrophobic |
C23 | CG | PRO- 181 | 4.08 | 0 | Hydrophobic |
C24 | CG | PRO- 181 | 4.33 | 0 | Hydrophobic |
C24 | CG2 | ILE- 182 | 4.06 | 0 | Hydrophobic |
C2 | CD1 | ILE- 184 | 4.23 | 0 | Hydrophobic |
C23 | CD1 | ILE- 184 | 3.79 | 0 | Hydrophobic |