1.800 Å
X-ray
2006-02-05
Name: | Gag-Pol polyprotein |
---|---|
ID: | POL_HV1RH |
AC: | P05959 |
Organism: | Human immunodeficiency virus type 1 group M subtype B |
Reign: | Viruses |
TaxID: | 11701 |
EC Number: | 3.4.23.16 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 50 % |
B | 50 % |
B-Factor: | 11.186 |
---|---|
Number of residues: | 43 |
Including | |
Standard Amino Acids: | 42 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.090 | 843.750 |
% Hydrophobic | % Polar |
---|---|
46.40 | 53.60 |
According to VolSite |
HET Code: | DR7 |
---|---|
Formula: | C38H52N6O7 |
Molecular weight: | 704.855 g/mol |
DrugBank ID: | DB01072 |
Buried Surface Area: | 63.29 % |
Polar Surface area: | 171.21 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 9 |
H-Bond Donors: | 5 |
Rings: | 3 |
Aromatic rings: | 3 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 2 |
Rotatable Bonds: | 18 |
X | Y | Z |
---|---|---|
5.6242 | -0.615804 | 13.0574 |
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 |
CAU | CD2 | LEU- 23 | 4.2 | 0 | Hydrophobic |
CAX | CD2 | LEU- 23 | 4.08 | 0 | Hydrophobic |
OAM | OD2 | ASP- 25 | 2.9 | 134.22 | H-Bond (Ligand Donor) |
OAM | OD1 | ASP- 25 | 2.64 | 154.78 | H-Bond (Ligand Donor) |
NBG | O | GLY- 27 | 3.31 | 127.19 | H-Bond (Ligand Donor) |
NBH | O | GLY- 27 | 3.14 | 160.74 | H-Bond (Ligand Donor) |
CG1 | CB | ALA- 28 | 4.07 | 0 | Hydrophobic |
CAF | CB | ALA- 28 | 3.77 | 0 | Hydrophobic |
CAA | CB | ASP- 29 | 4.24 | 0 | Hydrophobic |
CAB | CB | ASP- 29 | 4.15 | 0 | Hydrophobic |
OAI | N | ASP- 29 | 3 | 172.45 | H-Bond (Protein Donor) |
OAJ | N | ASP- 29 | 2.82 | 168.01 | H-Bond (Protein Donor) |
CAE | CB | ASP- 30 | 4.41 | 0 | Hydrophobic |
CAG | CB | ASP- 30 | 4.27 | 0 | Hydrophobic |
CAE | CG2 | VAL- 32 | 4.03 | 0 | Hydrophobic |
CG1 | CG2 | VAL- 32 | 4.46 | 0 | Hydrophobic |
CAG | CG2 | VAL- 32 | 4.48 | 0 | Hydrophobic |
CAE | CD1 | ILE- 47 | 4.44 | 0 | Hydrophobic |
CG2 | CD1 | ILE- 47 | 4.03 | 0 | Hydrophobic |
CAH | CD1 | ILE- 47 | 4.17 | 0 | Hydrophobic |
N | O | GLY- 48 | 2.9 | 168.41 | H-Bond (Ligand Donor) |
NBF | O | GLY- 48 | 2.99 | 154.72 | H-Bond (Ligand Donor) |
CG2 | CG1 | ILE- 50 | 3.74 | 0 | Hydrophobic |
CG1 | CG1 | ILE- 50 | 4.07 | 0 | Hydrophobic |
CAT | CB | ILE- 50 | 4.49 | 0 | Hydrophobic |
CAH | CG2 | ILE- 50 | 4 | 0 | Hydrophobic |
CAW | CG1 | ILE- 50 | 4.31 | 0 | Hydrophobic |
CAP | CG | PRO- 81 | 3.7 | 0 | Hydrophobic |
CAN | CB | PRO- 81 | 3.78 | 0 | Hydrophobic |
CAY | CG | PRO- 81 | 3.39 | 0 | Hydrophobic |
CAV | CB | PRO- 81 | 3.56 | 0 | Hydrophobic |
CBQ | CG1 | VAL- 82 | 3.84 | 0 | Hydrophobic |
CAV | CG1 | VAL- 82 | 4.27 | 0 | Hydrophobic |
CAQ | CG2 | VAL- 82 | 3.71 | 0 | Hydrophobic |
CAX | CG2 | VAL- 82 | 3.73 | 0 | Hydrophobic |
CG1 | CD1 | ILE- 84 | 3.44 | 0 | Hydrophobic |
CAF | CD1 | ILE- 84 | 3.89 | 0 | Hydrophobic |
CAT | CD1 | ILE- 84 | 3.85 | 0 | Hydrophobic |
CBB | CD1 | ILE- 84 | 3.62 | 0 | Hydrophobic |
OBI | O | HOH- 111 | 3.35 | 141.67 | H-Bond (Protein Donor) |