6OYD
 
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-004 | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | | Authors: | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2019-05-14 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.46 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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6OGR
 | | X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in complex with 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, 1,2-ETHANEDIOL, Protease | | 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 (1.28 Å) | | Cite: | Novel HIV-1 protease inhibitors, GRL-142 and its analogs, markedly adapt to the structural plasticity of HIV-1 protease and exerts extreme potency with high genetic barrier
To Be Published
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6UWC
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-08613 | | Descriptor: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2019-11-05 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fluorine Modifications Contribute to Potent Antiviral Activity against Highly Drug-Resistant HIV-1 and Favorable Blood-Brain Barrier Penetration Property of Novel Central Nervous System-Targeting HIV-1 Protease Inhibitors In Vitro.
Antimicrob.Agents Chemother., 66, 2022
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6UWB
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-08513 | | Descriptor: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2019-11-05 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fluorine Modifications Contribute to Potent Antiviral Activity against Highly Drug-Resistant HIV-1 and Favorable Blood-Brain Barrier Penetration Property of Novel Central Nervous System-Targeting HIV-1 Protease Inhibitors In Vitro.
Antimicrob.Agents Chemother., 66, 2022
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9ARS
 | | Crystal structure of SARS-CoV-2 main protease E166V mutant in complex with an inhibitor TKB-245 | | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Bulut, H, Hattori, S, Hayashi, H, Hasegawa, K, Li, M, Wlodawer, A, Misumi, S, Tamamura, H, Mitsuya, H. | | Deposit date: | 2024-02-23 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and virologic mechanism of emergence of main protease inhibitor-resistance in SARS-CoV-2 as selected with main protease inhibitors
To Be Published
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9ART
 | | Crystal structure of SARS-CoV-2 main protease A191T mutant in complex with an inhibitor 5h | | Descriptor: | 3C-like proteinase nsp5, N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | | Authors: | Bulut, H, Hattori, S, Hayashi, H, Hasegawa, K, Li, M, Wlodawer, A, Tamamura, H, Mitsuya, H. | | Deposit date: | 2024-02-23 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Structural and virologic mechanism of emergence of main protease inhibitor-resistance in SARS-CoV-2 as selected with main protease inhibitors
To Be Published
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9AVQ
 | | Crystal structure of SARS-CoV-2 main protease A191T mutant in complex with an inhibitor Nirmatrelvir | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER | | Authors: | Bulut, H, Hattori, S, Hayashi, H, Hasegawa, K, Li, M, Wlodawer, A, Tamamura, H, Mitsuya, H. | | Deposit date: | 2024-03-04 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Structural and virologic mechanism of emergence of main protease inhibitor-resistance in SARS-CoV-2 as selected with main protease inhibitors
To Be Published
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9ARQ
 | | Crystal structure of SARS-CoV-2 main protease (authentic protein) in complex with an inhibitor TKB-245 | | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Bulut, H, Hattori, S, Hayashi, H, Hasegawa, K, Li, M, Wlodawer, A, Tamamura, H, Mitsuya, H. | | Deposit date: | 2024-02-23 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and virologic mechanism of emergence of main protease inhibitor-resistance in SARS-CoV-2 as selected with main protease inhibitors
To Be Published
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3K8U
 | | Crystal Structure of the Peptidase Domain of Streptococcus ComA, a Bi-functional ABC Transporter Involved in Quorum Sensing Pathway | | Descriptor: | Putative ABC transporter, ATP-binding protein ComA | | Authors: | Ishii, S, Yano, T, Ebihara, A, Okamoto, A, Manzoku, M, Hayashi, H. | | Deposit date: | 2009-10-14 | | Release date: | 2010-02-23 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the peptidase domain of Streptococcus ComA, a bifunctional ATP-binding cassette transporter involved in the quorum-sensing pathway
J.Biol.Chem., 285, 2010
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7UE1
 | | 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
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6MCS
 | | 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
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6MCR
 | | 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
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6MK9
 | | X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with GRL-121 | | 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]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Das, D, Mitsuya, H. | | Deposit date: | 2018-09-25 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with GRL-121
To Be Published
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6MKL
 | | X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with 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, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Das, D, Mitsuya, H. | | Deposit date: | 2018-09-25 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-function analysis of darunavir-resistant-P51 HIV-1 protease in complex with GRL-142.
To Be Published
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5COK
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-0476 | | Descriptor: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, HIV-1 protease | | Authors: | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2015-07-20 | | Release date: | 2016-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | C-5-Modified Tetrahydropyrano-Tetrahydofuran-Derived Protease Inhibitors (PIs) Exert Potent Inhibition of the Replication of HIV-1 Variants Highly Resistant to Various PIs, including Darunavir.
J.Virol., 90, 2015
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5COP
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-097 | | Descriptor: | (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]carbamate, HIV-1 protease | | Authors: | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2015-07-20 | | Release date: | 2016-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | C-5-Modified Tetrahydropyrano-Tetrahydofuran-Derived Protease Inhibitors (PIs) Exert Potent Inhibition of the Replication of HIV-1 Variants Highly Resistant to Various PIs, including Darunavir.
J.Virol., 90, 2015
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1L6F
 | | Alanine racemase bound with N-(5'-phosphopyridoxyl)-L-alanine | | Descriptor: | ALANYL-PYRIDOXAL-5'-PHOSPHATE, alanine racemase | | Authors: | Watanabe, A, Yoshimura, T, Mikami, B, Hayashi, H, Kagamiyama, H, Esaki, N. | | Deposit date: | 2002-03-09 | | Release date: | 2002-06-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Reaction mechanism of alanine racemase from Bacillus stearothermophilus: x-ray crystallographic studies of the enzyme bound with N-(5'-phosphopyridoxyl)alanine.
J.Biol.Chem., 277, 2002
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5COO
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-085 | | Descriptor: | (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate, HIV-1 protease | | Authors: | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2015-07-20 | | Release date: | 2016-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | C-5-Modified Tetrahydropyrano-Tetrahydofuran-Derived Protease Inhibitors (PIs) Exert Potent Inhibition of the Replication of HIV-1 Variants Highly Resistant to Various PIs, including Darunavir.
J.Virol., 90, 2015
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1L6G
 | | Alanine racemase bound with N-(5'-phosphopyridoxyl)-D-alanine | | Descriptor: | N-(5'-PHOSPHOPYRIDOXYL)-D-ALANINE, alanine racemase | | Authors: | Watanabe, A, Yoshimura, T, Mikami, B, Hayashi, H, Kagamiyama, H, Esaki, N. | | Deposit date: | 2002-03-10 | | Release date: | 2002-06-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Reaction mechanism of alanine racemase from Bacillus stearothermophilus: x-ray crystallographic studies of the enzyme bound with N-(5'-phosphopyridoxyl)alanine.
J.Biol.Chem., 277, 2002
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5CON
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-015 | | Descriptor: | (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, HIV-1 protease | | Authors: | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2015-07-20 | | Release date: | 2016-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | C-5-Modified Tetrahydropyrano-Tetrahydofuran-Derived Protease Inhibitors (PIs) Exert Potent Inhibition of the Replication of HIV-1 Variants Highly Resistant to Various PIs, including Darunavir.
J.Virol., 90, 2015
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4H2N
 | | Crystal structure of MHPCO, Y270F mutant | | Descriptor: | 2-methyl-3-hydroxypyridine-5-carboxylic acid oxygenase, BETA-MERCAPTOETHANOL, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Kobayashi, J, Yoshida, H, Mikami, B, Hayashi, H, Kamitori, S, Yagi, T. | | Deposit date: | 2012-09-12 | | Release date: | 2013-09-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.302 Å) | | Cite: | Crystal structure of 2-methyl-3-hydroxypyridine-5-carboxylic acid oxygenase
To be Published
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4GF7
 | | Crystal structure of 2-Methyl-3-hydroxypyridine-5-carboxylic acid oxygenase (MHPCO), unliganded form | | Descriptor: | 2-methyl-3-hydroxypyridine-5-carboxylic acid oxygenase, BETA-MERCAPTOETHANOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kobayashi, J, Yoshida, H, Mikami, B, Hayashi, H, Kamitori, S, Sawa, Y, Yagi, T. | | Deposit date: | 2012-08-03 | | Release date: | 2013-08-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.581 Å) | | Cite: | Crystal structure of 2-methyl-3-hydroxypyridine-5-carboxylic acid oxygenase
To be Published
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4H2Q
 | | structure of MHPCO-5HN complex | | Descriptor: | 2-methyl-3-hydroxypyridine-5-carboxylic acid oxygenase, 5-hydroxypyridine-3-carboxylic acid, BETA-MERCAPTOETHANOL, ... | | Authors: | Kobayashi, J, Yoshida, H, Mikami, B, Hayashi, H, Kamitori, S, Yagi, T. | | Deposit date: | 2012-09-13 | | Release date: | 2013-09-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.502 Å) | | Cite: | Crystal structure of 2-Methyl-3-hydroxypyridiine-5-carboxylic acid oxygenase
To be Published
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4H2P
 | | Tetrameric form of 2-methyl-3-hydroxypyridine-5-carboxylic acid oxygenase (MHPCO) | | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-3-hydroxypyridine-5-carboxylic acid oxygenase, BETA-MERCAPTOETHANOL, ... | | Authors: | Kobayashi, J, Yoshida, H, Mikami, B, Hayashi, H, Kamitori, S, Yagi, T. | | Deposit date: | 2012-09-13 | | Release date: | 2013-09-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.981 Å) | | Cite: | Crystal structure of 2-methyl-3-hydroxypyridine-5-carboxylic acid oxygenase
To be Published
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4H2R
 | | Structure of MHPCO Y270F mutant, 5-hydroxynicotinic acid complex | | Descriptor: | 2-methyl-3-hydroxypyridine-5-carboxylic acid oxygenase, 5-hydroxypyridine-3-carboxylic acid, BETA-MERCAPTOETHANOL, ... | | Authors: | Kobayashi, J, Yoshida, H, Mikami, B, Hayashi, H, Kamitori, S, Yagi, T. | | Deposit date: | 2012-09-13 | | Release date: | 2013-09-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.473 Å) | | Cite: | Crystal structure of 2-Methyl-3-hydroxypyridine-5-carboxylic acid oxygenase
To be Published
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