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DB01601 : lopinavir

Approved drug lopinavir ... 1 target DB01601

Generic name: lopinavir PDB Het Group: AB1
 
10 structures in PDB
Brand name(s): aluviran, koletra.
Formula: C37H48N4O5
IUPAC Formula: (2s)-N-[(2s,4s,5s)-5-[2-(2,6-Dimethylphenoxy)acetamido]-4-Hydroxy-1,6-Diphenylhexan-2-Yl]-3-Methyl-
2-(2-Oxo-1,3-Diazinan-1-Yl)butanamide
PDB name: N-{1-Benzyl-4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-5-Phenyl-Pentyl}-3-Methyl-2-(2-Oxo-
Tetrahydro-Pyrimidin-1-Yl)-Butyramide

1
There is 1 target protein defined in DrugBank for this drug.
 10 
There are 10 PDB structures containing the drug molecule bound to a protein that is not specified as a target.
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Target proteins

DrugBank drug Target 1:   UniProt id: O90777 (O90777_9PLVG)  -  HIV-1 protease
UniProt id: O90777    99 a.a.  
 
There are no structures of the target protein in the PDB (click icon on left for list of closest matches)

Key:    PfamA domain

 

Other proteins with lopinavir bound in the PDB

There are 9 "non-target" proteins in the PDB containing the lopinavir molecule bound. That is, the UniProt code for the proteins is missing or does not match the drug target above.

Protein 1:   UniProt id: A0F6C5 ()  -  Pol protein (Fragment) OS=Human immunodeficiency virus 1 GN=pol PE=1 SV=1
UniProt id: A0F6C5    498 a.a.  
2rkg A,B   100 a.a. 98   X-ray 1.80 Å
The PDB contains 1 entry of lopinavir bound to this protein
Protein 2:   UniProt id: A0F7J4 ()  -  Pol protein (Fragment) OS=Human immunodeficiency virus 1 GN=pol PE=1 SV=1
UniProt id: A0F7J4    494 a.a.  
2rkf A,B   99 a.a. 90   X-ray 1.80 Å
The PDB contains 1 entry of lopinavir bound to this protein
Protein 3:   UniProt id: O38710 ()  -  Protease (Fragment) OS=Human immunodeficiency virus 1 GN=pol PE=4 SV=1
UniProt id: O38710    98 a.a.  
2q5k A,B   99 a.a. 97   X-ray 1.95 Å
The PDB contains 1 entry of lopinavir bound to this protein
Protein 4:   UniProt id: P03367 ()  -  Gag-Pol polyprotein OS=Human immunodeficiency virus type 1 group M subtype B (isolate BRU/LAI) GN=gag-pol PE=1 SV=3
UniProt id: P03367    1446 a.a.  
1. 2o4s A,B   99 a.a. 98   X-ray 1.54 Å
  2. 2qhc A,B   99 a.a. 98   X-ray 2.80 Å
The PDB contains 2 entries of lopinavir bound to this protein
Protein 5:   UniProt id: P04587 ()  -  Gag-Pol polyprotein OS=Human immunodeficiency virus type 1 group M subtype B (isolate BH5) GN=gag-pol PE=1 SV=3
UniProt id: P04587    1446 a.a.  
2z54 A,B   99 a.a. 97   X-ray 2.31 Å
The PDB contains 1 entry of lopinavir bound to this protein
Protein 6:   UniProt id: P16088 ()  -  Pol polyprotein OS=Feline immunodeficiency virus (isolate Petaluma) GN=pol PE=1 SV=1
UniProt id: P16088    1123 a.a.  
3ogq A,B   112 a.a. 106   X-ray 1.80 Å
The PDB contains 1 entry of lopinavir bound to this protein
Protein 7:   UniProt id: Q000H7 ()  -  Pol protein (Fragment) OS=Human immunodeficiency virus 1 GN=pol PE=1 SV=1
UniProt id: Q000H7    403 a.a.  
4l1a A   99 a.a. 94   X-ray 1.90 Å
The PDB contains 1 entry of lopinavir bound to this protein
Protein 8:   UniProt id: Q903J0 ()  -  Protease (Fragment) OS=Human immunodeficiency virus 1 PE=1 SV=1
UniProt id: Q903J0    98 a.a.  
1mui B,A   99 a.a. 98   X-ray 2.80 Å
The PDB contains 1 entry of lopinavir bound to this protein
Protein 9:   UniProt id: Q9QM22 ()  -  Protease (Fragment) OS=Human immunodeficiency virus 1 GN=pol PE=1 SV=1
UniProt id: Q9QM22    98 a.a.  
1rv7 A,B   99 a.a. 95   X-ray 2.70 Å
The PDB contains 1 entry of lopinavir bound to this protein

Key:    PfamA domain  PfamB domain  Secondary structure  Bound drug molecule

The black crosses on the secondary structure diagrams indicate where the PDB and UniProt sequences differ.

Where there is more than one PDB model for a given UniProt sequence, the models are ordered by: 1. decreasing order of similarity to the UniProt sequence, 2. X-ray structures (in order of increasing resolution), NMR structures, and theoretical models. Clicking on any PDB code take you to the corresponding PDBsum page.

 

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