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2ALV
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BU of 2alv by Molmil
X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed anti-viral inhibitors
Descriptor: N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE, Replicase polyprotein 1ab
Authors:Ghosh, A.K, Xi, K, Ratia, K, Santarsiero, B.D, Fu, W, Harcourt, B.H, Rota, P.A, Baker, S.C, Johnson, M.E, Mesecar, A.D.
Deposit date:2005-08-08
Release date:2006-08-08
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Design and synthesis of peptidomimetic severe acute respiratory syndrome chymotrypsin-like protease inhibitors.
J.Med.Chem., 48, 2005
5DQC
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BU of 5dqc by Molmil
Co-crystal of BACE1 with compound 0211
Descriptor: Beta-secretase 1, N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
Authors:Ghosh, A.K, Bhavanam, S.R, Yen, T.-C, Cardenas, E.L, Rao, K.V, Downs, D, Huang, X, Tang, J, Mescar, A.D.
Deposit date:2015-09-14
Release date:2016-02-17
Last modified:2016-07-13
Method:X-RAY DIFFRACTION (2.4651 Å)
Cite:Design of Potent and Highly Selective Inhibitors for Human beta-Secretase 2 (Memapsin 1), a Target for Type 2 Diabetes.
Chem Sci, 7, 2016
8F0F
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BU of 8f0f by Molmil
HIV-1 wild type protease with GRL-110-19A, a chloroacetamide derivative based on Darunavir as P2' group
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[4-(2-chloroacetamido)benzene-1-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ...
Authors:Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T.
Deposit date:2022-11-02
Release date:2023-02-15
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Evaluation of darunavir-derived HIV-1 protease inhibitors incorporating P2' amide-derivatives: Synthesis, biological evaluation and structural studies.
Bioorg.Med.Chem.Lett., 83, 2023
8FUI
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BU of 8fui by Molmil
HIV-1 wild type protease with GRL-02519A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group
Descriptor: ACETATE ION, CHLORIDE ION, FORMIC ACID, ...
Authors:Wang, Y.-F, Wong-Sam, A.E, Ghosh, A.K, Weber, I.T.
Deposit date:2023-01-17
Release date:2023-05-24
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation.
Eur.J.Med.Chem., 255, 2023
8FUJ
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BU of 8fuj by Molmil
HIV-1 wild type protease with GRL-03419A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group and 3,5-difluorophenylmethyl as the P1 group
Descriptor: CHLORIDE ION, FORMIC ACID, GLYCEROL, ...
Authors:Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T.
Deposit date:2023-01-17
Release date:2023-05-24
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation.
Eur.J.Med.Chem., 255, 2023
9B2H
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BU of 9b2h by Molmil
HIV-1 wild type protease with GRL-072-17A, a substituted tetrahydrofuran derivative based on Darunavir as P2 group
Descriptor: 2,5:6,9-dianhydro-1,3,7,8-tetradeoxy-4-O-({(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamoyl)-L-gluco-nonitol, CHLORIDE ION, FORMIC ACID, ...
Authors:Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T.
Deposit date:2024-03-15
Release date:2024-07-24
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:Design of substituted tetrahydrofuran derivatives for HIV-1 protease inhibitors: synthesis, biological evaluation, and X-ray structural studies.
Org.Biomol.Chem., 2024
7TO5
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BU of 7to5 by Molmil
HIV-1 wild type protease with GRL-05816A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 1]
Descriptor: (1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ...
Authors:Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T.
Deposit date:2022-01-23
Release date:2022-03-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands.
Chemmedchem, 17, 2022
7TO6
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BU of 7to6 by Molmil
HIV-1 wild type protease with GRL-01717A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 2]
Descriptor: (1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ...
Authors:Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T.
Deposit date:2022-01-23
Release date:2022-03-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.21 Å)
Cite:Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands.
Chemmedchem, 17, 2022
7RC0
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BU of 7rc0 by Molmil
X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-091-20
Descriptor: 3C-like proteinase, 5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate, SODIUM ION
Authors:Mesecar, A.D, Anson, B.A, Ghosh, A.K, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2021-07-06
Release date:2021-09-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies.
J.Med.Chem., 64, 2021
7RC1
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BU of 7rc1 by Molmil
X-ray Structure of SARS-CoV main protease covalently modified by compound GRL-0686
Descriptor: 3C-like proteinase, 5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate, DIMETHYL SULFOXIDE
Authors:Mesecar, A.D, Anson, B.A, Ghosh, A.K, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2021-07-07
Release date:2021-09-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies.
J.Med.Chem., 64, 2021
7RBZ
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BU of 7rbz by Molmil
X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-017-20
Descriptor: 3C-like proteinase, 5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate
Authors:Mesecar, A.D, Anson, B.A, Ghosh, A.K, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2021-07-06
Release date:2021-09-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies.
J.Med.Chem., 64, 2021
2VKM
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BU of 2vkm by Molmil
Crystal structure of GRL-8234 bound to BACE (Beta-secretase)
Descriptor: BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
Authors:Hong, L, Tang, J, Ghosh, A.K.
Deposit date:2007-12-04
Release date:2008-12-16
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Potent Memapsin 2 (Beta-Secretase) Inhibitors: Design, Synthesis, Protein-Ligand X-Ray Structure, and in Vivo Evaluation.
Bioorg.Med.Chem.Lett., 18, 2008
2P4J
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BU of 2p4j by Molmil
Crystal structure of beta-secretase bond to an inhibitor with Isophthalamide Derivatives at P2-P3
Descriptor: Beta-secretase 1, N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE
Authors:Hong, L, Ghosh, A.K, Tang, J.
Deposit date:2007-03-12
Release date:2007-07-24
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Design, synthesis, and X-ray structure of potent memapsin 2 (beta-secretase) inhibitors with isophthalamide derivatives as the P2-P3-ligands.
J.Med.Chem., 50, 2007
3BT4
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BU of 3bt4 by Molmil
Crystal Structure Analysis of AmFPI-1, fungal protease inhibitor from Antheraea mylitta
Descriptor: Fungal protease inhibitor-1, GLYCEROL
Authors:Roy, S, Aravind, P, Madhurantakam, C, Ghosh, A.K, Sankarananarayanan, R, Das, A.K.
Deposit date:2007-12-27
Release date:2008-12-30
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of a fungal protease inhibitor from Antheraea mylitta
J.Struct.Biol., 166, 2009
2IEN
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BU of 2ien by Molmil
Crystal structure analysis of HIV-1 protease with a potent non-peptide inhibitor (UIC-94017)
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETIC ACID, CHLORIDE ION, ...
Authors:Tie, Y, Boross, P.I, Wang, Y.F, Gaddis, L, Manna, D, Hussain, A.K, Leshchenko, S, Ghosh, A.K, Louis, J.M, Harrison, R.W, Weber, I.T.
Deposit date:2006-09-19
Release date:2006-10-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:High Resolution Crystal Structures of HIV-1 Protease with a Potent Non-Peptide Inhibitor (Uic-94017) Active Against Multi-Drug-Resistant Clinical Strains.
J.Mol.Biol., 338, 2004
2Z4O
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BU of 2z4o by Molmil
Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-98065
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, ACETATE ION, CHLORIDE ION, ...
Authors:Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T.
Deposit date:2007-06-20
Release date:2008-04-22
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease.
J.Med.Chem., 50, 2007
2IEO
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BU of 2ieo by Molmil
Crystal structure analysis of HIV-1 protease mutant I84V with a potent non-peptide inhibitor (UIC-94017)
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, Protease, ...
Authors:Tie, Y, Boross, P.I, Wang, Y.F, Gaddis, L, Manna, D, Hussain, A.K, Leshchenko, S, Ghosh, A.K, Louis, J.M, Harrison, R.W, Weber, I.T.
Deposit date:2006-09-19
Release date:2006-10-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:High Resolution Crystal Structures of HIV-1 Protease with a Potent Non-Peptide Inhibitor (Uic-94017) Active Against Multi-Drug-Resistant Clinical Strains.
J.Mol.Biol., 338, 2004
2IDW
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BU of 2idw by Molmil
Crystal structure analysis of HIV-1 protease mutant V82A with a potent non-peptide inhibitor (UIC-94017)
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETIC ACID, CHLORIDE ION, ...
Authors:Tie, Y, Boross, P.I, Wang, Y.F, Gaddis, L, Manna, D, Hussain, A.K, Leshchenko, S, Ghosh, A.K, Louis, J.M, Harrison, R.W, Weber, I.T.
Deposit date:2006-09-15
Release date:2006-10-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:High Resolution Crystal Structures of HIV-1 Protease with a Potent Non-Peptide Inhibitor (Uic-94017) Active Against Multi-Drug-Resistant Clinical Strains.
J.Mol.Biol., 338, 2004
7UE1
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BU of 7ue1 by Molmil
HIV-1 Integrase Catalytic Core Domain Mutant (KGD) in Complex with Inhibitor GRL-142
Descriptor: (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, Integrase, SULFATE ION
Authors:Aoki, M, Aoki-Ogata, H, Bulut, H, Hayashi, H, Davis, D, Hasegawa, K, Yarchoan, R, Ghosh, A.K, Pau, A.K, Mitsuya, H.
Deposit date:2022-03-21
Release date:2023-03-22
Last modified:2024-04-24
Method:X-RAY DIFFRACTION (3 Å)
Cite:GRL-142 binds to and impairs HIV-1 integrase nuclear localization signal and potently suppresses highly INSTI-resistant HIV-1 variants.
Sci Adv, 9, 2023
6MCS
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BU of 6mcs by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-003
Descriptor: (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, Protease
Authors:Bulut, H, Hayashi, H, Hattori, S.I, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H.
Deposit date:2018-09-02
Release date:2019-04-24
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Halogen Bond Interactions of Novel HIV-1 Protease Inhibitors (PI) (GRL-001-15 and GRL-003-15) with the Flap of Protease Are Critical for Their Potent Activity against Wild-Type HIV-1 and Multi-PI-Resistant Variants.
Antimicrob.Agents Chemother., 63, 2019
6MCR
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BU of 6mcr by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-001
Descriptor: (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, 1,2-ETHANEDIOL, Protease
Authors:Bulut, H, Hayashi, H, Hattori, S.I, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H.
Deposit date:2018-09-02
Release date:2019-04-24
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Halogen Bond Interactions of Novel HIV-1 Protease Inhibitors (PI) (GRL-001-15 and GRL-003-15) with the Flap of Protease Are Critical for Their Potent Activity against Wild-Type HIV-1 and Multi-PI-Resistant Variants.
Antimicrob.Agents Chemother., 63, 2019
6NV9
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BU of 6nv9 by Molmil
BACE1 in complex with a macrocyclic inhibitor
Descriptor: (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, Beta-secretase 1, SULFATE ION
Authors:Yen, Y.C, Ghosh, A.K, Mesecar, A.D.
Deposit date:2019-02-04
Release date:2019-10-09
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
6NW3
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BU of 6nw3 by Molmil
BACE1 in complex with a macrocyclic inhibitor
Descriptor: Beta-secretase 1, N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, SULFATE ION
Authors:Yen, Y.C, Ghosh, A.K, Mesecar, A.D.
Deposit date:2019-02-05
Release date:2019-10-09
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.352 Å)
Cite:Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
6NV7
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BU of 6nv7 by Molmil
BACE1 in complex with a macrocyclic inhibitor
Descriptor: (E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide, Beta-secretase 1
Authors:Yen, Y.C, Ghosh, A.K, Mesecar, A.D.
Deposit date:2019-02-04
Release date:2019-10-09
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.132 Å)
Cite:Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
6OGQ
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BU of 6ogq by Molmil
X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in complex with GRL-003
Descriptor: (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
Authors:Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H.
Deposit date:2019-04-03
Release date:2020-04-08
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity.
Sci Rep, 10, 2020

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PDB entries from 2024-09-18

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