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2WKZ
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HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimic with Improved Cell-Based Antiviral Activity
Descriptor: METHYL [(1S)-1-({2-[(3S)-3-BENZYL-3-HYDROXY-4-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-4-OXOBUTYL]-2-(4-PYRIDIN-2-YLBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE, PROTEASE
Authors:Mahalingam, A.K, Axelsson, L, Ekegren, J.K, Wannberg, J, Kihlstrom, J, Wallberg, H, Samuelsson, B, Larhed, M, Hallberg, A, Unge, T.
Deposit date:2009-06-19
Release date:2009-12-15
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:HIV-1 Protease Inhibitors with a Transition-State Mimic Comprising a Tertiary Alcohol: Improved Antiviral Activity in Cells.
J.Med.Chem., 53, 2010
2WL0
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HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimic with Improved Cell-Based Antiviral Activity
Descriptor: METHYL [(1S)-1-({2-[(3S)-3-BENZYL-3-HYDROXY-4-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-4-OXOBUTYL]-2-(4-PYRIDIN-2-YLBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE, PROTEASE
Authors:Mahalingam, A.K, Axelsson, L, Ekegren, J.K, Wannberg, J, Kihlstrom, J, Wallberg, H, Samuelsson, B, Larhed, M, Hallberg, A, Unge, T.
Deposit date:2009-06-19
Release date:2009-12-15
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:HIV-1 Protease Inhibitors with a Transition-State Mimic Comprising a Tertiary Alcohol: Improved Antiviral Activity in Cells.
J.Med.Chem., 53, 2010
2WHH
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HIV-1 protease tethered dimer Q-product complex along with nucleophilic water molecule
Descriptor: GLUTAMIC ACID, PARA-NITROPHENYLALANINE, POL PROTEIN
Authors:Prashar, V, Bihani, S, Das, A, Ferrer, J.L, Hosur, M.V.
Deposit date:2009-05-05
Release date:2009-12-01
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Catalytic Water Co-Existing with a Product Peptide in the Active Site of HIV-1 Protease Revealed by X- Ray Structure Analysis.
Plos One, 4, 2009
2XYF
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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-THIOPHEN-3-YLPHENYL)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 (1.8 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
3VF5
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Crystal Structure of HIV-1 Protease Mutant I47V with novel P1'-Ligands GRL-02031
Descriptor: (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, ACETATE ION, CHLORIDE ION, ...
Authors:Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T.
Deposit date:2012-01-09
Release date:2012-11-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
3VF7
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Crystal Structure of HIV-1 Protease Mutant L76V with novel P1'-Ligands GRL-02031
Descriptor: (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, GLYCEROL, ...
Authors:Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T.
Deposit date:2012-01-09
Release date:2012-11-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
3VFA
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Crystal Structure of HIV-1 Protease Mutant V82A with novel P1'-Ligands GRL-02031
Descriptor: (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, SODIUM ION, ...
Authors:Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T.
Deposit date:2012-01-09
Release date:2012-11-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
3VFB
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Crystal Structure of HIV-1 Protease Mutant N88D with novel P1'-Ligands GRL-02031
Descriptor: (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, GLYCEROL, ...
Authors:Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T.
Deposit date:2012-01-09
Release date:2012-11-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
3WSJ
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BU of 3wsj by Molmil
HTLV-1 protease in complex with the HIV-1 protease inhibitor Indinavir
Descriptor: N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, Protease, SULFATE ION, ...
Authors:Kuhnert, M, Steuber, H, Diederich, W.E.
Deposit date:2014-03-14
Release date:2014-10-22
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.404 Å)
Cite:Structural basis for HTLV-1 protease inhibition by the HIV-1 protease inhibitor indinavir.
J.Med.Chem., 57, 2014
4A6C
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Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of Lactam Based HIV-1 Protease Inhibitors
Descriptor: METHYL ((S)-1-(2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)-2-(4-(PYRIDIN-4-YL)BENZYL)HYDRAZINYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE, POL PROTEIN
Authors:Wu, X, Ohrngren, P, Joshi, A.A, Trejos, A, Persson, M, Unge, J, Arvela, R.K, Wallberg, H, Vrang, L, Rosenquist, A, Samuelsson, B.B, Unge, J, Larhed, M.
Deposit date:2011-11-01
Release date:2012-05-09
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Synthesis, X-Ray Analysis, and Biological Evaluation of a New Class of Stereopure Lactam-Based HIV-1 Protease Inhibitors.
J.Med.Chem., 55, 2012
4A6B
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Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of Lactam Based HIV-1 Protease Inhibitors
Descriptor: METHYL ((S)-1-(2-([1,1'-BIPHENYL]-4-YLMETHYL)-2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)HYDRAZINYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE, POL PROTEIN
Authors:Wu, X, Ohrngren, P, Joshi, A.A, Trejos, A, Persson, M, Unge, J, Arvela, R.K, Wallberg, H, Vrang, L, Rosenquist, A, Samuelsson, B.B, Unge, J, Larhed, M.
Deposit date:2011-11-01
Release date:2012-05-09
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Synthesis, X-Ray Analysis, and Biological Evaluation of a New Class of Stereopure Lactam-Based HIV-1 Protease Inhibitors.
J.Med.Chem., 55, 2012
3ZPS
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BU of 3zps by Molmil
Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
Descriptor: CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-(phenylmethyl)pentyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
Authors:Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M.
Deposit date:2013-03-01
Release date:2013-11-06
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors.
J.Med.Chem., 56, 2013
3ZPU
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Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
Descriptor: CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-8-tert-butyl-11-oxidanyl-7,10-bis(oxidanylidene)-6,9-diazabicyclo[11.2.2]heptadeca-1(15),3,13,16-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
Authors:Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M.
Deposit date:2013-03-01
Release date:2013-11-06
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
J.Med.Chem., 56, 2013
3ZPT
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Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
Descriptor: CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
Authors:Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M.
Deposit date:2013-03-01
Release date:2013-11-06
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
J.Med.Chem., 56, 2013
4A4Q
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Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of Lactam Based HIV-1 Protease Inhibitors
Descriptor: PROTEASE, methyl [(2S)-1-{2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}ethyl)-2-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Authors:Wu, X, Ohrngren, P, Joshi, A.A, Trejos, A, Persson, M, Arvela, R.K, Wallberg, H, Vrang, L, Rosenquist, A, Samuelsson, B, Unge, J, Larhed, M.
Deposit date:2011-10-19
Release date:2012-11-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Synthesis, X-Ray Analysis, and Biological Evaluation of a New Class of Stereopure Lactam-Based HIV-1 Protease Inhibitors.
J.Med.Chem., 55, 2012
6D0D
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BU of 6d0d by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-087-13
Descriptor: (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate, Protease
Authors:Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H.
Deposit date:2018-04-10
Release date:2019-05-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Novel Central Nervous System (CNS)-Targeting Protease Inhibitors for Drug-Resistant HIV Infection and HIV-Associated CNS Complications.
Antimicrob.Agents Chemother., 63, 2019
6D0E
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X-ray crystal structure of wild type HIV-1 protease in complex with GRL-084-13
Descriptor: (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate, Protease
Authors:Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H.
Deposit date:2018-04-10
Release date:2019-05-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Novel Central Nervous System (CNS)-Targeting Protease Inhibitors for Drug-Resistant HIV Infection and HIV-Associated CNS Complications.
Antimicrob.Agents Chemother., 63, 2019
6CDL
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HIV-1 wild type protease with GRL-03214A, 6-5-5-ring fused umbrella-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand
Descriptor: (2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ...
Authors:Wang, Y.-F, Agniswamy, J, Weber, I.T.
Deposit date:2018-02-08
Release date:2018-05-30
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Design and Synthesis of Highly Potent HIV-1 Protease Inhibitors Containing Tricyclic Fused Ring Systems as Novel P2 Ligands: Structure-Activity Studies, Biological and X-ray Structural Analysis.
J. Med. Chem., 61, 2018
6DH5
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Crystal structure of HIV-1 Protease NL4-3 V82I Mutant in complex with UMass6
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2018-05-18
Release date:2018-12-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.008 Å)
Cite:Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
6DGZ
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Crystal structure of HIV-1 Protease NL4-3 WT in complex with UMass6
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2018-05-18
Release date:2018-12-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.994 Å)
Cite:Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
6DJ1
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BU of 6dj1 by Molmil
Wild-type HIV-1 protease in complex with Lopinavir
Descriptor: CHLORIDE ION, HIV-1 protease, 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, ...
Authors:Wang, Y.-F, Wong-Sam, A.E, Zhang, Y, Weber, I.T.
Deposit date:2018-05-24
Release date:2018-10-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
ACS Omega, 3, 2018
6DH1
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Crystal structure of HIV-1 Protease NL4-3 I84V Mutant in complex with UMass1
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2018-05-18
Release date:2018-12-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.971 Å)
Cite:Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
6DIF
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BU of 6dif by Molmil
Wild-type HIV-1 protease in complex with tipranavir
Descriptor: CHLORIDE ION, GLYCEROL, HIV-1 protease, ...
Authors:Wong-Sam, A.E, Wang, Y.-F, Weber, I.T.
Deposit date:2018-05-23
Release date:2018-10-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
ACS Omega, 3, 2018
6DIL
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BU of 6dil by Molmil
HIV-1 protease with single mutation L76V in complex with tipranavir
Descriptor: ACETATE ION, CHLORIDE ION, GLYCEROL, ...
Authors:Wong-Sam, A.E, Wang, Y.-F, Weber, I.T.
Deposit date:2018-05-23
Release date:2018-10-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.482 Å)
Cite:Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
ACS Omega, 3, 2018
6DJ2
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BU of 6dj2 by Molmil
HIV-1 protease with single mutation L76V in complex with Lopinavir
Descriptor: CHLORIDE ION, HIV-1 protease, 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, ...
Authors:Wang, Y.-F, Wong-Sam, A.E, Zhang, Y, Weber, I.T.
Deposit date:2018-05-24
Release date:2018-10-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
ACS Omega, 3, 2018

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数据于2024-11-13公开中

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