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DB01264 : darunavir

Approved drug darunavir ... 1 target DB01264

Generic name: darunavir PDB Het Group: 017
 
48 structures in PDB
Brand name(s): prezista.
Formula: C27H37N3O7S
IUPAC Formula: (3r,3as,6ar)-Hexahydrofuro[2,3-B]furan-3-Yl n-[(2s,3r)-3-Hydroxy-4-[N-(2-Methylpropyl)(4-
Aminobenzene)sulfonamido]-1-Phenylbutan-2-Yl]carbamate
PDB name: (3r,3as,6ar)-Hexahydrofuro[2,3-B]furan-3-Yl(1s,2r)-3-[[(4-Aminophenyl)sulfonyl](isobutyl)amino]-1-
Benzyl-2-Hydroxypropylcarbamate

1
There is 1 target protein defined in DrugBank for this drug.
 48 
There are 48 PDB structures containing the drug molecule bound to a protein that is not specified as a target.
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Pharmacology
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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 darunavir bound in the PDB

There are 15 "non-target" proteins in the PDB containing the darunavir molecule bound. That is, the UniProt code for the proteins is missing or does not match the drug target above. Only 10 of the 15 proteins are listed below.

Protein 1:   UniProt id: P03366 ()  -  Gag-Pol polyprotein OS=Human immunodeficiency virus type 1 group M subtype B (isolate BH10) GN=gag-pol PE=1 SV=3
UniProt id: P03366    1446 a.a.  
1. 3tkw A,B   99 a.a. 94   X-ray 1.55 Å
  2. 2hs1 A,B   99 a.a. 93   X-ray
  3. 2idw A,B   99 a.a. 93   X-ray 1.10 Å
  4. 2hs2 A,B   99 a.a. 93   X-ray 1.22 Å
  5. 2ieo A,B   99 a.a. 93   X-ray 1.53 Å
The PDB contains 5 entries of darunavir bound to this protein
Protein 2:   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. 4hla A,B   99 a.a. 99   X-ray 1.95 Å
  2. 3qoz A,B   99 a.a. 97   X-ray 1.95 Å
  3. 1s6g A,B   99 a.a. 94   X-ray 1.30 Å
  4. 2ien A,B   99 a.a. 94   X-ray 1.30 Å
  5. 3bvb A,B   99 a.a. 93   X-ray 1.30 Å
 
The PDB contains 13 entries of darunavir bound to this protein
Protein 3:   UniProt id: P03368 ()  - 
  No Pfam domain assignments available for this protein.
1. 1s65 A,B   99 a.a. 99   X-ray 1.10 Å
  2. 1s6s A,B   99 a.a. 97   X-ray 1.53 Å
The PDB contains 2 entries of darunavir bound to this protein
Protein 4:   UniProt id: P03369 ()  -  Gag-Pol polyprotein OS=Human immunodeficiency virus type 1 group M subtype B (isolate ARV2/SF2) GN=gag-pol PE=1 SV=3
UniProt id: P03369    1436 a.a.  
1. 1t3r A,B   99 a.a. 98   X-ray 1.20 Å
  2. 3oy4 A,B   99 a.a. 96   X-ray 1.76 Å
  3. 3oxw A,B,C,D   99 a.a. 96   X-ray 1.95 Å
  4. 3em6 A,B   99 a.a. 96   X-ray 2.10 Å
  5. 3lzv A,B   99 a.a. 96   X-ray 2.15 Å
The PDB contains 6 entries of darunavir bound to this protein
Protein 5:   UniProt id: P04584 ()  -  Gag-Pol polyprotein OS=Human immunodeficiency virus type 2 subtype A (isolate ROD) GN=gag-pol PE=1 SV=3
UniProt id: P04584    1463 a.a.  
3ebz A,B   99 a.a. 99   X-ray 1.20 Å
The PDB contains 1 entry of darunavir bound to this protein
Protein 6:   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.  
1. 3d20 A,B   99 a.a. 93   X-ray 1.05 Å
  2. 2f8g A,B   99 a.a. 93   X-ray 1.22 Å
  3. 2f81 A,B   99 a.a. 93   X-ray 1.25 Å
  4. 3d1z A,B   99 a.a. 93   X-ray 1.30 Å
  5. 3cyw A,B   99 a.a. 93   X-ray 1.40 Å
The PDB contains 6 entries of darunavir bound to this protein
Protein 7:   UniProt id: P12499 ()  -  Gag-Pol polyprotein OS=Human immunodeficiency virus type 1 group M subtype D (isolate Z2/CDC-Z34) GN=gag-pol PE=1 SV=3
UniProt id: P12499    1435 a.a.  
1. 4dqb A,B   99 a.a. 93   X-ray 1.50 Å
  2. 4dqh A,B   99 a.a. 92   X-ray 1.79 Å
  3. 4dqe A,B   99 a.a. 91   X-ray 1.30 Å
  4. 4dqc A,B   99 a.a. 91   X-ray 1.94 Å
  5. 4dqf A   97 a.a. 89   X-ray 1.90 Å
The PDB contains 5 entries of darunavir bound to this protein
Protein 8:   UniProt id: P16088 ()  -  Pol polyprotein OS=Feline immunodeficiency virus (isolate Petaluma) GN=pol PE=1 SV=1
UniProt id: P16088    1123 a.a.  
3ogp A,B   112 a.a. 106   X-ray 1.70 Å
The PDB contains 1 entry of darunavir bound to this protein
Protein 9:   UniProt id: P24740 ()  -  Gag-Pol polyprotein OS=Human immunodeficiency virus type 1 group M subtype A (isolate U455) GN=gag-pol PE=1 SV=3
UniProt id: P24740    1427 a.a.  
1. 3lzs A,B   99 a.a. 95   X-ray 1.95 Å
  2. 3lzu B,A   99 a.a. 94   X-ray 1.76 Å
The PDB contains 2 entries of darunavir bound to this protein
Protein 10:   UniProt id: P35963 ()  -  Gag-Pol polyprotein OS=Human immunodeficiency virus type 1 group M subtype B (isolate YU-2) GN=gag-pol PE=1 SV=3
UniProt id: P35963    1434 a.a.  
1t7i A,B   99 a.a. 95   X-ray 1.35 Å
The PDB contains 1 entry of darunavir 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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