1.790 Å
X-ray
2000-01-25
Name: | Gag-Pol polyprotein |
---|---|
ID: | POL_HV1B1 |
AC: | P03366 |
Organism: | Human immunodeficiency virus type 1 group M subtype B |
Reign: | Viruses |
TaxID: | 11678 |
EC Number: | 3.4.23.16 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 50 % |
B | 50 % |
B-Factor: | 13.700 |
---|---|
Number of residues: | 47 |
Including | |
Standard Amino Acids: | 46 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.725 | 756.000 |
% Hydrophobic | % Polar |
---|---|
41.52 | 58.48 |
According to VolSite |
HET Code: | BED |
---|---|
Formula: | C38H38F2N2O8 |
Molecular weight: | 688.714 g/mol |
DrugBank ID: | DB02629 |
Buried Surface Area: | 74.6 % |
Polar Surface area: | 157.57 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 8 |
H-Bond Donors: | 6 |
Rings: | 6 |
Aromatic rings: | 4 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 2 |
Rotatable Bonds: | 13 |
X | Y | Z |
---|---|---|
12.9787 | 22.8732 | 5.6249 |
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 |
C02 | CD2 | LEU- 23 | 3.62 | 0 | Hydrophobic |
O25 | OD2 | ASP- 25 | 2.65 | 159.33 | H-Bond (Ligand Donor) |
N28 | O | GLY- 27 | 3.13 | 166.05 | H-Bond (Ligand Donor) |
O36 | O | GLY- 27 | 3.31 | 155.86 | H-Bond (Ligand Donor) |
C33 | CB | ALA- 28 | 3.54 | 0 | Hydrophobic |
O36 | N | ASP- 29 | 3.06 | 158.64 | H-Bond (Protein Donor) |
C38 | CB | ASP- 29 | 4.32 | 0 | Hydrophobic |
C37 | CB | ASP- 30 | 3.78 | 0 | Hydrophobic |
C33 | CG1 | VAL- 32 | 3.76 | 0 | Hydrophobic |
C31 | CB | ILE- 47 | 4.43 | 0 | Hydrophobic |
C37 | CG2 | ILE- 47 | 4.01 | 0 | Hydrophobic |
C34 | CD1 | ILE- 47 | 3.92 | 0 | Hydrophobic |
F50 | CG1 | ILE- 50 | 3.7 | 0 | Hydrophobic |
C43 | CD1 | ILE- 50 | 3.36 | 0 | Hydrophobic |
C34 | CD1 | LEU- 76 | 4.5 | 0 | Hydrophobic |
F49 | CG | PRO- 81 | 3.53 | 0 | Hydrophobic |
C01 | CG1 | VAL- 82 | 3.58 | 0 | Hydrophobic |
C01 | CG1 | VAL- 82 | 3.58 | 0 | Hydrophobic |
C01 | CG1 | VAL- 82 | 3.58 | 0 | Hydrophobic |
C33 | CG2 | ILE- 84 | 4.4 | 0 | Hydrophobic |
C23 | CD1 | ILE- 84 | 3.36 | 0 | Hydrophobic |
C07 | CD2 | LEU- 123 | 4.42 | 0 | Hydrophobic |
C12 | CD2 | LEU- 123 | 3.49 | 0 | Hydrophobic |
O24 | OD2 | ASP- 125 | 2.69 | 159.12 | H-Bond (Ligand Donor) |
O24 | OD1 | ASP- 125 | 2.8 | 129.09 | H-Bond (Ligand Donor) |
N21 | O | GLY- 127 | 2.98 | 167.59 | H-Bond (Ligand Donor) |
O46 | O | GLY- 127 | 3.13 | 153.96 | H-Bond (Ligand Donor) |
C43 | CB | ALA- 128 | 3.5 | 0 | Hydrophobic |
O46 | N | ASP- 129 | 3.05 | 150 | H-Bond (Protein Donor) |
C48 | CB | ASP- 129 | 4.22 | 0 | Hydrophobic |
C47 | CB | ASP- 130 | 3.77 | 0 | Hydrophobic |
C44 | CG2 | VAL- 132 | 3.39 | 0 | Hydrophobic |
C41 | CB | ILE- 147 | 4.32 | 0 | Hydrophobic |
C47 | CG2 | ILE- 147 | 3.93 | 0 | Hydrophobic |
C44 | CD1 | ILE- 147 | 3.85 | 0 | Hydrophobic |
F49 | CD1 | ILE- 150 | 3.66 | 0 | Hydrophobic |
F50 | CG | PRO- 181 | 3.71 | 0 | Hydrophobic |
C09 | CB | PRO- 181 | 3.62 | 0 | Hydrophobic |
C07 | CG2 | VAL- 182 | 3.74 | 0 | Hydrophobic |
C12 | CG2 | VAL- 182 | 3.66 | 0 | Hydrophobic |
C43 | CD1 | ILE- 184 | 4.4 | 0 | Hydrophobic |
F50 | CD1 | ILE- 184 | 4.49 | 0 | Hydrophobic |
C13 | CD1 | ILE- 184 | 3.39 | 0 | Hydrophobic |