8DXK
 
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromopyrazole at multiple sites | | 分子名称: | 1,2-ETHANEDIOL, 4-bromo-1H-pyrazole, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | 登録日 | 2022-08-02 | | 公開日 | 2023-05-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 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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8DX2
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-amino-3-bromopyridine at multiple sites | | 分子名称: | 1,2-ETHANEDIOL, 3-bromopyridin-4-amine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | 登録日 | 2022-08-02 | | 公開日 | 2023-05-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 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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1NPW
 | | Crystal structure of HIV protease complexed with LGZ479 | | 分子名称: | 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 | | 著者 | Smith III, A.B. | | 登録日 | 2003-01-20 | | 公開日 | 2003-02-04 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors.
J.Med.Chem., 46, 2003
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5T6Z
 | | KIR3DL1 in complex with HLA-B*57:01-TW10 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-microglobulin, Decapeptide: THR-SER-THR-LEU-GLN-GLU-GLN-ILE-GLY-TRP, ... | | 著者 | Pymm, P, Rossjohn, J, Vivian, J.P. | | 登録日 | 2016-09-02 | | 公開日 | 2017-03-01 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | MHC-I peptides get out of the groove and enable a novel mechanism of HIV-1 escape.
Nat. Struct. Mol. Biol., 24, 2017
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3TLH
 | | STRUCTURAL STUDIES OF HIV AND FIV PROTEASES COMPLEXED WITHAN EFFICIENT INHIBITOR OF FIV PR | | 分子名称: | 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 | | 著者 | Li, M, Lee, T, Morris, G, Laco, G, Wong, C, Olson, A, Elder, J, Wlodawer, A, Gustchina, A. | | 登録日 | 1998-12-03 | | 公開日 | 1998-12-09 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural studies of FIV and HIV-1 proteases complexed with an efficient inhibitor of FIV protease
Proteins, 38, 2000
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1KJH
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1NPA
 | | crystal structure of HIV-1 protease-hup | | 分子名称: | (3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-AMINO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, POL polyprotein | | 著者 | Smith III, A.B, Hirschmann, R, Pasternak, A, Yao, W, Sprengeler, P.A, Holloway, M.K, Kuo, L.C, Chen, Z, Darke, P.L, Schleif, W.A. | | 登録日 | 2003-01-17 | | 公開日 | 2004-01-27 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | An orally bioavailable pyrrolinone inhibitor of HIV-1 protease: computational analysis and X-ray crystal structure of the enzyme complex.
J.MED.CHEM., 40, 1997
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1NPV
 | | Crystal structure of HIV-1 protease complexed with LDC271 | | 分子名称: | 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 | | 著者 | Smith, A.B. | | 登録日 | 2003-01-20 | | 公開日 | 2003-02-04 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors.
J.Med.Chem., 46, 2003
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1EC2
 | | HIV-1 protease in complex with the inhibitor BEA428 | | 分子名称: | HIV-1 PROTEASE, N,N-[2,5-O-[DI-4-PYRIDIN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE] | | 著者 | Unge, T. | | 登録日 | 2000-01-25 | | 公開日 | 2002-06-26 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors
Eur.J.Biochem., 270, 2003
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2AQU
 | | Structure of HIV-1 protease bound to atazanavir | | 分子名称: | (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 | | 著者 | 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. | | 登録日 | 2005-08-18 | | 公開日 | 2006-08-29 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 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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6C0N
 | | Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 25a | | 分子名称: | 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, ... | | 著者 | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | | 登録日 | 2018-01-01 | | 公開日 | 2018-08-01 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.001 Å) | | 主引用文献 | 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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6DUH
 | | Crystal structure of HIV-1 reverse transcriptase Y181I mutant in complex with non-nucleoside inhibitor 25a | | 分子名称: | 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, ... | | 著者 | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | | 登録日 | 2018-06-20 | | 公開日 | 2018-08-01 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.003 Å) | | 主引用文献 | 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
 | | HIV-1 protease in complex with the inhibitor BEA388 | | 分子名称: | HIV-1 PROTEASE, [5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-[DIBENZYL-OXY]-PENTANOYL]-VALINYL-AMIDO-METHANE | | 著者 | Unge, T. | | 登録日 | 2000-01-25 | | 公開日 | 2002-06-26 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors
Eur.J.Biochem., 270, 2003
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7KWU
 | | Crystal Structure of HIV-1 RT in Complex with 16c (K07-15) | | 分子名称: | 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, ... | | 著者 | Ruiz, F.X, Arnold, E. | | 登録日 | 2020-12-02 | | 公開日 | 2021-03-31 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | 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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1ZPA
 | | HIV Protease with Scripps AB-3 Inhibitor | | 分子名称: | 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 | | 著者 | Brik, A, Alexandratos, J, Lin, Y.C, Elder, J.H, Olson, A.J, Wlodawer, A, Goodsell, D.S, Wong, C.H. | | 登録日 | 2005-05-16 | | 公開日 | 2005-05-31 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | 1,2,3-triazole as a peptide surrogate in the rapid synthesis of HIV-1 protease inhibitors
Chembiochem, 6, 2005
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3K2P
 | | HIV-1 Reverse Transcriptase Isolated RnaseH Domain with the Inhibitor beta-thujaplicinol Bound at the Active Site | | 分子名称: | 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one, MANGANESE (II) ION, Reverse Transcriptase | | 著者 | Pauly, T.A, Himmel, D.M, Maegley, K, Arnold, E. | | 登録日 | 2009-09-30 | | 公開日 | 2010-02-09 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | 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
 | | Crystal structure of HIV-1 K103N/Y181C mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a | | 分子名称: | 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, ... | | 著者 | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | | 登録日 | 2018-01-02 | | 公開日 | 2018-08-01 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.049 Å) | | 主引用文献 | 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
 | | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-Ray Crystallographic Fragment Screening | | 分子名称: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, Exoribonuclease H, ... | | 著者 | Bauman, J.D, Patel, D, Fromer, M, Arnold, E. | | 登録日 | 2012-12-15 | | 公開日 | 2013-02-06 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
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6C0P
 | | Crystal structure of HIV-1 E138K mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a | | 分子名称: | 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, ... | | 著者 | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | | 登録日 | 2018-01-01 | | 公開日 | 2018-08-01 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | 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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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 | | 分子名称: | N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN | | 著者 | Skalova, T, Dohnalek, J, Duskova, J, Petrokova, H, Hasek, J. | | 登録日 | 2005-05-24 | | 公開日 | 2006-04-25 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | 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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8DX3
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 3-bromobenzylamine in the thumb subdomain | | 分子名称: | 1,2-ETHANEDIOL, 1-(3-bromophenyl)methanamine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | 登録日 | 2022-08-02 | | 公開日 | 2023-05-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | 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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1EBK
 | | Structural and kinetic analysis of drug resistant mutants of HIV-1 protease | | 分子名称: | 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 | | 著者 | Mahalingam, B, Louis, J.M, Reed, C.C, Adomat, J.M, Krouse, J, Wang, Y.F, Harrison, R.W, Weber, I.T. | | 登録日 | 2000-01-24 | | 公開日 | 2000-07-26 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | 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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4IFY
 | | HIV-1 reverse transcriptase with bound fragment at the Knuckles site | | 分子名称: | 1-[4-(trifluoromethoxy)phenyl]methanamine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | 著者 | Bauman, J.D, Patel, D, Arnold, E. | | 登録日 | 2012-12-15 | | 公開日 | 2013-02-06 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
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