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1IX6
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BU of 1ix6 by Molmil
Aspartate Aminotransferase Active Site Mutant V39F
Descriptor: Aspartate Aminotransferase, PYRIDOXAL-5'-PHOSPHATE
Authors:Hayashi, H, Mizuguchi, H, Miyahara, I, Nakajima, Y, Hirotsu, K, Kagamiyama, H.
Deposit date:2002-06-14
Release date:2002-07-03
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Conformational change in aspartate aminotransferase on substrate binding induces strain in the catalytic group and enhances catalysis
J.BIOL.CHEM., 278, 2003
1IX8
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BU of 1ix8 by Molmil
Aspartate Aminotransferase Active Site Mutant V39F/N194A
Descriptor: Aspartate Aminotransferase, PYRIDOXAL-5'-PHOSPHATE
Authors:Hayashi, H, Mizuguchi, H, Miyahara, I, Nakajima, Y, Hirotsu, K, Kagamiyama, H.
Deposit date:2002-06-14
Release date:2002-07-03
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Conformational change in aspartate aminotransferase on substrate binding induces strain in the catalytic group and enhances catalysis
J.BIOL.CHEM., 278, 2003
1IX7
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BU of 1ix7 by Molmil
Aspartate Aminotransferase Active Site Mutant V39F maleate complex
Descriptor: Aspartate Aminotransferase, MALEIC ACID, PYRIDOXAL-5'-PHOSPHATE
Authors:Hayashi, H, Mizuguchi, H, Miyahara, I, Nakajima, Y, Hirotsu, K, Kagamiyama, H.
Deposit date:2002-06-14
Release date:2002-07-03
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Conformational change in aspartate aminotransferase on substrate binding induces strain in the catalytic group and enhances catalysis
J.BIOL.CHEM., 278, 2003
7V3D
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BU of 7v3d by Molmil
Complex structure of serine hydroxymethyltransferase from Enterococcus faecium and its inhibitor
Descriptor: (4R)-6-azanyl-4-[3-(hydroxymethyl)-5-phenyl-phenyl]-3-methyl-4-propan-2-yl-1H-pyrano[2,3-c]pyrazole-5-carbonitrile, CHLORIDE ION, PYRIDOXAL-5'-PHOSPHATE, ...
Authors:Hayashi, H, Murayama, K.
Deposit date:2021-08-10
Release date:2022-07-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Serine hydroxymethyltransferase as a potential target of antibacterial agents acting synergistically with one-carbon metabolism-related inhibitors.
Commun Biol, 5, 2022
8UH5
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Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-272
Descriptor: (1R,2S,5S)-N-{(1S,2S)-1-(5-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, DI(HYDROXYETHYL)ETHER
Authors:Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H.
Deposit date:2023-10-06
Release date:2023-12-13
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir
To Be Published
8UH9
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BU of 8uh9 by Molmil
Crystal structure of SARS-CoV-2 main protease E166V mutant in complex with an inhibitor TKB-272
Descriptor: (1R,2S,5S)-N-{(1S,2S)-1-(5-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, DI(HYDROXYETHYL)ETHER
Authors:Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H.
Deposit date:2023-10-07
Release date:2023-12-20
Method:X-RAY DIFFRACTION (2.067 Å)
Cite:TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir
To Be Published
8UH8
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BU of 8uh8 by Molmil
Crystal structure of SARS-CoV-2 main protease E166V (Apo structure)
Descriptor: ORF1a polyprotein
Authors:Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H.
Deposit date:2023-10-07
Release date:2024-01-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir
To Be Published
5TYS
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BU of 5tys by Molmil
X-ray crystal structure of wild type 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, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H.
Deposit date:2016-11-21
Release date:2017-10-18
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.007 Å)
Cite:A novel central nervous system-penetrating protease inhibitor overcomes human immunodeficiency virus 1 resistance with unprecedented aM to pM potency.
Elife, 6, 2017
5TYR
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X-ray crystal structure of wild type 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, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H.
Deposit date:2016-11-21
Release date:2017-10-18
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A novel central nervous system-penetrating protease inhibitor overcomes human immunodeficiency virus 1 resistance with unprecedented aM to pM potency.
Elife, 6, 2017
6OYR
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BU of 6oyr by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-002
Descriptor: (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3-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:2019-05-15
Release date:2020-05-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.54 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
8DOY
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BU of 8doy by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-198
Descriptor: 2-(2-METHOXYETHOXY)ETHANOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3C-like proteinase nsp5, ...
Authors:Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H.
Deposit date:2022-07-14
Release date:2022-08-24
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Potent and biostable inhibitors of the main protease of SARS-CoV-2.
Iscience, 25, 2022
8DPR
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BU of 8dpr by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with inhibitor TKB-248
Descriptor: 2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ...
Authors:Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H.
Deposit date:2022-07-16
Release date:2022-08-24
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification of SARS-CoV-2 M pro inhibitors containing P1' 4-fluorobenzothiazole moiety highly active against SARS-CoV-2.
Nat Commun, 14, 2023
8DOX
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BU of 8dox by Molmil
Crystal structure of SARS-CoV-2 main protease 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, DIMETHYL SULFOXIDE
Authors:Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H.
Deposit date:2022-07-14
Release date:2022-09-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Identification of SARS-CoV-2 M pro inhibitors containing P1' 4-fluorobenzothiazole moiety highly active against SARS-CoV-2.
Nat Commun, 14, 2023
1AMQ
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BU of 1amq by Molmil
X-RAY CRYSTALLOGRAPHIC STUDY OF PYRIDOXAMINE 5'-PHOSPHATE-TYPE ASPARTATE AMINOTRANSFERASES FROM ESCHERICHIA COLI IN THREE FORMS
Descriptor: 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, ASPARTATE AMINOTRANSFERASE
Authors:Miyahara, I, Hirotsu, K, Hayashi, H, Kagamiyama, H.
Deposit date:1994-07-01
Release date:1994-09-30
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:X-ray crystallographic study of pyridoxamine 5'-phosphate-type aspartate aminotransferases from Escherichia coli in three forms.
J.Biochem.(Tokyo), 116, 1994
1A3G
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BU of 1a3g by Molmil
BRANCHED-CHAIN AMINO ACID AMINOTRANSFERASE FROM ESCHERICHIA COLI
Descriptor: BRANCHED-CHAIN AMINO ACID AMINOTRANSFERASE, PYRIDOXAL-5'-PHOSPHATE
Authors:Okada, K, Hirotsu, K, Sato, M, Hayashi, H, Kagamiyama, H.
Deposit date:1998-01-21
Release date:1998-05-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Three-dimensional structure of Escherichia coli branched-chain amino acid aminotransferase at 2.5 A resolution.
J.Biochem.(Tokyo), 121, 1997
1AMR
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BU of 1amr by Molmil
X-RAY CRYSTALLOGRAPHIC STUDY OF PYRIDOXAMINE 5'-PHOSPHATE-TYPE ASPARTATE AMINOTRANSFERASES FROM ESCHERICHIA COLI IN THREE FORMS
Descriptor: 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, ASPARTATE AMINOTRANSFERASE, MALEIC ACID
Authors:Miyahara, I, Hirotsu, K, Hayashi, H, Kagamiyama, H.
Deposit date:1994-07-01
Release date:1994-09-30
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:X-ray crystallographic study of pyridoxamine 5'-phosphate-type aspartate aminotransferases from Escherichia coli in three forms.
J.Biochem.(Tokyo), 116, 1994
1AMS
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BU of 1ams by Molmil
X-RAY CRYSTALLOGRAPHIC STUDY OF PYRIDOXAMINE 5'-PHOSPHATE-TYPE ASPARTATE AMINOTRANSFERASES FROM ESCHERICHIA COLI IN THREE FORMS
Descriptor: 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, ASPARTATE AMINOTRANSFERASE, GLUTARIC ACID
Authors:Miyahara, I, Hirotsu, K, Hayashi, H, Kagamiyama, H.
Deposit date:1994-07-01
Release date:1994-09-30
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:X-ray crystallographic study of pyridoxamine 5'-phosphate-type aspartate aminotransferases from Escherichia coli in three forms.
J.Biochem.(Tokyo), 116, 1994
6UWC
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BU of 6uwc by Molmil
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
6UWB
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BU of 6uwb by Molmil
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
3K8U
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BU of 3k8u by Molmil
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
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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BU of 6d0e by Molmil
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
1G7X
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BU of 1g7x by Molmil
ASPARTATE AMINOTRANSFERASE ACTIVE SITE MUTANT N194A/R292L/R386L
Descriptor: ASPARTATE AMINOTRANSFERASE, PYRIDOXAL-5'-PHOSPHATE
Authors:Mizuguchi, H, Hayashi, H, Okada, K, Miyahara, I, Hirotsu, K, Kagamiyama, H.
Deposit date:2000-11-15
Release date:2000-11-29
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Strain is more important than electrostatic interaction in controlling the pKa of the catalytic group in aspartate aminotransferase.
Biochemistry, 40, 2001
1G4V
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BU of 1g4v by Molmil
ASPARTATE AMINOTRANSFERASE ACTIVE SITE MUTANT N194A/Y225F
Descriptor: ASPARTATE AMINOTRANSFERASE, PYRIDOXAL-5'-PHOSPHATE
Authors:Mizuguchi, H, Hayashi, H, Okada, K, Miyahara, I, Hirotsu, K, Kagamiyama, H.
Deposit date:2000-10-28
Release date:2000-11-22
Last modified:2021-10-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Strain is more important than electrostatic interaction in controlling the pKa of the catalytic group in aspartate aminotransferase.
Biochemistry, 40, 2001
1G7W
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BU of 1g7w by Molmil
ASPARTATE AMINOTRANSFERASE ACTIVE SITE MUTANT N194A/R386L
Descriptor: ASPARTATE AMINOTRANSFERASE, PYRIDOXAL-5'-PHOSPHATE
Authors:Mizuguchi, H, Hayashi, H, Okada, K, Miyahara, I, Hirotsu, K, Kagamiyama, H.
Deposit date:2000-11-15
Release date:2000-11-29
Last modified:2021-10-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Strain is more important than electrostatic interaction in controlling the pKa of the catalytic group in aspartate aminotransferase.
Biochemistry, 40, 2001

217705

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