Drugs bound to their targets

Seeing exactly how a drug sits in its target's binding pocket is the heart of structure-based drug design. The HIV protease inhibitors of the 1990s were among the first big successes of this approach. This collection pairs well-known medicines, from aspirin and statins to antivirals, with the proteins they block.

Open HIV-1 protease with indinavir in 3D

30 structures

HIV-1 protease with indinavir1HSG
HIV-1 protease with ritonavir1HXW
HIV-1 protease with saquinavir3OXC
HIV-1 protease with nelfinavir1OHR
HIV-1 protease with amprenavir (VX-478)1HPV
HIV-1 protease with a cyclic urea inhibitor1HVR
HIV-1 reverse transcriptase with nevirapine1VRT
Retroviral intasome with raltegravir3OYA
Influenza neuraminidase with oseltamivir (Tamiflu)2HU4
Influenza B neuraminidase with zanamivir1A4G
SARS-CoV-2 main protease with nirmatrelvir7SI9
Prostaglandin H2 synthase (COX-1) inactivated by aspirin1PTH
COX-1 with ibuprofen1EQG
COX-2 with celecoxib3LN1
COX-2 with rofecoxib (Vioxx)5KIR
COX-2 with selective inhibitor SC-5586COX
HMG-CoA reductase with atorvastatin1HWK
Statins lower cholesterol by blocking this enzyme.
Angiotensin-converting enzyme with lisinopril1O86
Phosphodiesterase 5 with sildenafil1UDT
Dihydrofolate reductase with methotrexate4DFR
Carbonic anhydrase II with acetazolamide3HS4
Bacterial enoyl reductase with triclosan1C14
Aromatase with exemestane3S7S
Estrogen receptor with 4-hydroxytamoxifen3ERT
Mouse Abl kinase with imatinib (Gleevec)1IEP
Acetylcholinesterase with donepezil4EY7
Factor Xa with apixaban2P16
Human COX-2 (AlphaFold)P35354 (AlphaFold)
Human HMG-CoA reductase (AlphaFold)P04035 (AlphaFold)
Human aromatase (AlphaFold)P11511 (AlphaFold)

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