1.810 Å
X-ray
1999-10-04
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 | 49 % |
B | 51 % |
B-Factor: | 16.292 |
---|---|
Number of residues: | 46 |
Including | |
Standard Amino Acids: | 43 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 3 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.868 | 708.750 |
% Hydrophobic | % Polar |
---|---|
48.57 | 51.43 |
According to VolSite |
HET Code: | BEH |
---|---|
Formula: | C36H38N2O7 |
Molecular weight: | 610.696 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 70.27 % |
Polar Surface area: | 137.35 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 7 |
H-Bond Donors: | 5 |
Rings: | 5 |
Aromatic rings: | 4 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 1 |
Rotatable Bonds: | 14 |
X | Y | Z |
---|---|---|
13.3163 | 22.6764 | 5.51464 |
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 |
C11 | CD2 | LEU- 23 | 3.71 | 0 | Hydrophobic |
O32 | OD1 | ASP- 25 | 2.63 | 129.01 | H-Bond (Ligand Donor) |
O32 | OD2 | ASP- 25 | 2.88 | 149.91 | H-Bond (Ligand Donor) |
N44 | O | GLY- 27 | 3.19 | 153.45 | H-Bond (Ligand Donor) |
C51 | CB | ALA- 28 | 3.6 | 0 | Hydrophobic |
C49 | CB | ASP- 30 | 3.88 | 0 | Hydrophobic |
C50 | CG1 | VAL- 32 | 4.06 | 0 | Hydrophobic |
C47 | CB | ILE- 47 | 4.34 | 0 | Hydrophobic |
C48 | CG2 | ILE- 47 | 3.99 | 0 | Hydrophobic |
C49 | CD1 | ILE- 47 | 4.1 | 0 | Hydrophobic |
C17 | CG1 | ILE- 50 | 4.32 | 0 | Hydrophobic |
C49 | CD1 | LEU- 76 | 4.31 | 0 | Hydrophobic |
C08 | CB | PRO- 81 | 3.93 | 0 | Hydrophobic |
C06 | CG1 | VAL- 82 | 3.62 | 0 | Hydrophobic |
C11 | CG1 | VAL- 82 | 3.61 | 0 | Hydrophobic |
C05 | CD1 | ILE- 84 | 3.5 | 0 | Hydrophobic |
C37 | CD2 | LEU- 123 | 3.66 | 0 | Hydrophobic |
O02 | OD2 | ASP- 125 | 2.66 | 161.63 | H-Bond (Ligand Donor) |
N14 | O | GLY- 127 | 2.97 | 168.18 | H-Bond (Ligand Donor) |
O24 | O | GLY- 127 | 3.15 | 141.75 | H-Bond (Ligand Donor) |
C18 | CB | ALA- 128 | 3.55 | 0 | Hydrophobic |
C22 | CB | ASP- 129 | 4.17 | 0 | Hydrophobic |
O24 | N | ASP- 129 | 3.1 | 149.16 | H-Bond (Protein Donor) |
C20 | CB | ASP- 130 | 3.73 | 0 | Hydrophobic |
C18 | CG1 | VAL- 132 | 3.94 | 0 | Hydrophobic |
C20 | CG2 | ILE- 147 | 3.91 | 0 | Hydrophobic |
C21 | CB | ILE- 147 | 4.33 | 0 | Hydrophobic |
C19 | CD1 | ILE- 147 | 3.84 | 0 | Hydrophobic |
C05 | CG2 | ILE- 150 | 4.41 | 0 | Hydrophobic |
C07 | CG2 | ILE- 150 | 4.12 | 0 | Hydrophobic |
C46 | CD1 | ILE- 150 | 4.13 | 0 | Hydrophobic |
C40 | CB | PRO- 181 | 3.58 | 0 | Hydrophobic |
C39 | CG1 | VAL- 182 | 4.32 | 0 | Hydrophobic |
C41 | CG2 | VAL- 182 | 4.07 | 0 | Hydrophobic |
C37 | CG2 | VAL- 182 | 3.65 | 0 | Hydrophobic |
C35 | CD1 | ILE- 184 | 3.5 | 0 | Hydrophobic |
N44 | O | HOH- 389 | 2.98 | 121 | H-Bond (Ligand Donor) |