1NPV
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![BU of 1npv by Molmil](/molmil-images/mine/1npv) | Crystal structure of HIV-1 protease complexed with LDC271 | Descriptor: | POL polyprotein, {1-BENZYL-3-[2-BENZYL-3-OXO-4-(1-OXO-1,2,3,4-TETRAHYDRO- ISOQUINOLIN-4-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL]-2- HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | Authors: | Smith, A.B. | Deposit date: | 2003-01-20 | Release date: | 2003-02-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors. J.Med.Chem., 46, 2003
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3TLH
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![BU of 3tlh by Molmil](/molmil-images/mine/3tlh) | STRUCTURAL STUDIES OF HIV AND FIV PROTEASES COMPLEXED WITHAN EFFICIENT INHIBITOR OF FIV PR | Descriptor: | PROTEIN (PROTEASE), benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate | Authors: | Li, M, Lee, T, Morris, G, Laco, G, Wong, C, Olson, A, Elder, J, Wlodawer, A, Gustchina, A. | Deposit date: | 1998-12-03 | Release date: | 1998-12-09 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural studies of FIV and HIV-1 proteases complexed with an efficient inhibitor of FIV protease Proteins, 38, 2000
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1EC2
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![BU of 1ec2 by Molmil](/molmil-images/mine/1ec2) | HIV-1 protease in complex with the inhibitor BEA428 | Descriptor: | HIV-1 PROTEASE, N,N-[2,5-O-[DI-4-PYRIDIN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE] | Authors: | Unge, T. | Deposit date: | 2000-01-25 | Release date: | 2002-06-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors Eur.J.Biochem., 270, 2003
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1AJV
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![BU of 1ajv by Molmil](/molmil-images/mine/1ajv) | HIV-1 PROTEASE IN COMPLEX WITH THE CYCLIC SULFAMIDE INHIBITOR AHA006 | Descriptor: | 2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-[1,2,7]THIADIAZEPANE-4,5-DIOL, HIV-1 PROTEASE | Authors: | Backbro, K, Unge, T. | Deposit date: | 1997-05-11 | Release date: | 1997-08-20 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Unexpected binding mode of a cyclic sulfamide HIV-1 protease inhibitor. J.Med.Chem., 40, 1997
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1AJX
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![BU of 1ajx by Molmil](/molmil-images/mine/1ajx) | |
2XYE
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![BU of 2xye by Molmil](/molmil-images/mine/2xye) | HIV-1 Inhibitors with a Tertiary-Alcohol-containing Transition-State Mimic and various P2 and P1 prime Substituents | Descriptor: | METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-PHENYLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE, PROTEASE | Authors: | Ohrngren, P, Wu, X, Persson, M, Ekegren, J.K, Wallberg, H, Rosenquist, A, Samuelsson, B, Unge, T, Larhed, M. | Deposit date: | 2010-11-17 | Release date: | 2011-12-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | HIV-1 Protease Inhibitors with a Tertiary Alcohol Containing Transition-State Mimic and Various P2 and P1' Substituents Med.Chem.Commun., 2, 2011
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1AXA
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![BU of 1axa by Molmil](/molmil-images/mine/1axa) | ACTIVE-SITE MOBILITY IN HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE AS DEMONSTRATED BY CRYSTAL STRUCTURE OF A28S MUTANT | Descriptor: | HIV-1 PROTEASE, N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE | Authors: | Hong, L, Hartsuck, J.A, Foundling, S, Ermolieff, J, Tang, J. | Deposit date: | 1997-10-13 | Release date: | 1998-04-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Active-site mobility in human immunodeficiency virus, type 1, protease as demonstrated by crystal structure of A28S mutant. Protein Sci., 7, 1998
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2AQU
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![BU of 2aqu by Molmil](/molmil-images/mine/2aqu) | Structure of HIV-1 protease bound to atazanavir | Descriptor: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, HIV-1 Protease | Authors: | Clemente, J.C, Coman, R.M, Thiaville, M.M, Janka, L.K, Jeung, J.A, Nukoolkarn, S, Govindasamy, L, Agbandje-McKenna, M, McKenna, R, Leelamanit, W, Goodenow, M.M, Dunn, B.M. | Deposit date: | 2005-08-18 | Release date: | 2006-08-29 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Analysis of HIV-1 CRF_01 A/E protease inhibitor resistance: structural determinants for maintaining sensitivity and developing resistance to atazanavir. Biochemistry, 45, 2006
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1HTG
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![BU of 1htg by Molmil](/molmil-images/mine/1htg) | |
1NPW
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![BU of 1npw by Molmil](/molmil-images/mine/1npw) | Crystal structure of HIV protease complexed with LGZ479 | Descriptor: | CARBAMIC ACID 1-{5-BENZYL-5-[2-HYDROXY-4-PHENYL-3-(TETRAHYDRO-FURAN- 3-YLOXYCARBONYLAMINO)-BUTYL]-4-OXO-4,5-DIHYDRO-1H-PYRROL-3-YL}- INDAN-2-YL ESTER, POL polyprotein | Authors: | Smith III, A.B. | Deposit date: | 2003-01-20 | Release date: | 2003-02-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors. J.Med.Chem., 46, 2003
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6C0N
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![BU of 6c0n by Molmil](/molmil-images/mine/6c0n) | Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 25a | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-01 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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5V5L
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![BU of 5v5l by Molmil](/molmil-images/mine/5v5l) | |
6DUH
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![BU of 6duh by Molmil](/molmil-images/mine/6duh) | Crystal structure of HIV-1 reverse transcriptase Y181I mutant in complex with non-nucleoside inhibitor 25a | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-06-20 | Release date: | 2018-08-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.003 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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1EBZ
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![BU of 1ebz by Molmil](/molmil-images/mine/1ebz) | HIV-1 protease in complex with the inhibitor BEA388 | Descriptor: | HIV-1 PROTEASE, [5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-[DIBENZYL-OXY]-PENTANOYL]-VALINYL-AMIDO-METHANE | Authors: | Unge, T. | Deposit date: | 2000-01-25 | Release date: | 2002-06-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors Eur.J.Biochem., 270, 2003
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1ZPA
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![BU of 1zpa by Molmil](/molmil-images/mine/1zpa) | HIV Protease with Scripps AB-3 Inhibitor | Descriptor: | Pol polyprotein, TERT-BUTYL 4-[({[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL}AMINO)CARBONYL]BENZYLCARBAMATE | Authors: | Brik, A, Alexandratos, J, Lin, Y.C, Elder, J.H, Olson, A.J, Wlodawer, A, Goodsell, D.S, Wong, C.H. | Deposit date: | 2005-05-16 | Release date: | 2005-05-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | 1,2,3-triazole as a peptide surrogate in the rapid synthesis of HIV-1 protease inhibitors Chembiochem, 6, 2005
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7KWU
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![BU of 7kwu by Molmil](/molmil-images/mine/7kwu) | Crystal Structure of HIV-1 RT in Complex with 16c (K07-15) | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide, MAGNESIUM ION, ... | Authors: | Ruiz, F.X, Arnold, E. | Deposit date: | 2020-12-02 | Release date: | 2021-03-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | 2,4,5-Trisubstituted Pyrimidines as Potent HIV-1 NNRTIs: Rational Design, Synthesis, Activity Evaluation, and Crystallographic Studies. J.Med.Chem., 64, 2021
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3K2P
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![BU of 3k2p by Molmil](/molmil-images/mine/3k2p) | HIV-1 Reverse Transcriptase Isolated RnaseH Domain with the Inhibitor beta-thujaplicinol Bound at the Active Site | Descriptor: | 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one, MANGANESE (II) ION, Reverse Transcriptase | Authors: | Pauly, T.A, Himmel, D.M, Maegley, K, Arnold, E. | Deposit date: | 2009-09-30 | Release date: | 2010-02-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Structure of HIV-1 reverse transcriptase with the inhibitor beta-Thujaplicinol bound at the RNase H active site. Structure, 17, 2009
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6C0R
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![BU of 6c0r by Molmil](/molmil-images/mine/6c0r) | Crystal structure of HIV-1 K103N/Y181C mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-02 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.049 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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6C0P
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![BU of 6c0p by Molmil](/molmil-images/mine/6c0p) | Crystal structure of HIV-1 E138K mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-01 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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4IFV
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![BU of 4ifv by Molmil](/molmil-images/mine/4ifv) | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-Ray Crystallographic Fragment Screening | Descriptor: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, Exoribonuclease H, ... | Authors: | Bauman, J.D, Patel, D, Fromer, M, Arnold, E. | Deposit date: | 2012-12-15 | Release date: | 2013-02-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening. J.Med.Chem., 56, 2013
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8DX3
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![BU of 8dx3 by Molmil](/molmil-images/mine/8dx3) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 3-bromobenzylamine in the thumb subdomain | Descriptor: | 1,2-ETHANEDIOL, 1-(3-bromophenyl)methanamine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | Deposit date: | 2022-08-02 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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1ZSR
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![BU of 1zsr by Molmil](/molmil-images/mine/1zsr) | Crystal structure of wild type HIV-1 protease (BRU isolate) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[S-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 | Descriptor: | N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN | Authors: | Skalova, T, Dohnalek, J, Duskova, J, Petrokova, H, Hasek, J. | Deposit date: | 2005-05-24 | Release date: | 2006-04-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | On the role of the R configuration of the reaction-intermediate isostere in HIV-1 protease-inhibitor binding: X-ray structure at 2.0 A resolution. Acta Crystallogr.,Sect.D, 62, 2006
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1EBK
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![BU of 1ebk by Molmil](/molmil-images/mine/1ebk) | Structural and kinetic analysis of drug resistant mutants of HIV-1 protease | Descriptor: | HIV-1 PROTEASE, N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide | Authors: | Mahalingam, B, Louis, J.M, Reed, C.C, Adomat, J.M, Krouse, J, Wang, Y.F, Harrison, R.W, Weber, I.T. | Deposit date: | 2000-01-24 | Release date: | 2000-07-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Structural and kinetic analysis of drug resistant mutants of HIV-1 protease. Eur.J.Biochem., 263, 1999
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3PSU
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![BU of 3psu by Molmil](/molmil-images/mine/3psu) | |
4IFY
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![BU of 4ify by Molmil](/molmil-images/mine/4ify) | HIV-1 reverse transcriptase with bound fragment at the Knuckles site | Descriptor: | 1-[4-(trifluoromethoxy)phenyl]methanamine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | Authors: | Bauman, J.D, Patel, D, Arnold, E. | Deposit date: | 2012-12-15 | Release date: | 2013-02-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening. J.Med.Chem., 56, 2013
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