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6XIP
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BU of 6xip by Molmil
The 1.5 A Crystal Structure of the Co-factor Complex of NSP7 and the C-terminal Domain of NSP8 from SARS CoV-2
分子名称: 1,2-ETHANEDIOL, Non-structural protein 7, Non-structural protein 8
著者Wilamowski, M, Kim, Y, Jedrzejczak, R, Maltseva, N, Endres, M, Godzik, A, Michalska, K, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2020-06-20
公開日2020-07-01
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Transient and stabilized complexes of Nsp7, Nsp8, and Nsp12 in SARS-CoV-2 replication.
Biophys.J., 120, 2021
7YVR
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BU of 7yvr by Molmil
Crystal Structure of L-Threonine Aldolase from Neptunomonas marina
分子名称: GLYCEROL, L-threonine aldolase
著者He, Y.Z, Wang, J, Yan, W.P, Zhang, Y, Feng, Y.
登録日2022-08-19
公開日2023-05-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Discovery and Engineering of the L-Threonine Aldolase from Neptunomonas marine for the Efficient Synthesis of beta-Hydroxy-alpha-amino Acids via C-C Formation
Acs Catalysis, 2023
6WIQ
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BU of 6wiq by Molmil
Crystal structure of the co-factor complex of NSP7 and the C-terminal domain of NSP8 from SARS CoV-2
分子名称: Non-structural protein 7, Non-structural protein 8
著者Wilamowski, M, Kim, Y, Jedrzejczak, R, Maltseva, N, Endres, M, Godzik, A, Michalska, K, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2020-04-10
公開日2020-04-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Transient and stabilized complexes of Nsp7, Nsp8, and Nsp12 in SARS-CoV-2 replication.
Biophys.J., 120, 2021
2MJV
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BU of 2mjv by Molmil
Solution structures of second bromodomain of Brd4 with di-acetylated Twist peptide
分子名称: Bromodomain-containing protein 4, Twist-related protein 1
著者Zeng, L, Zhou, M.
登録日2014-01-16
公開日2014-03-19
最終更新日2023-11-15
実験手法SOLUTION NMR
主引用文献Disrupting the Interaction of BRD4 with Diacetylated Twist Suppresses Tumorigenesis in Basal-like Breast Cancer.
Cancer Cell, 25, 2014
3CID
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Structure of BACE Bound to SCH726222
分子名称: Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
著者Strickland, C, Cumming, J.
登録日2008-03-11
公開日2008-06-10
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
3CIB
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Structure of BACE Bound to SCH727596
分子名称: Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
著者Strickland, C, Cumming, J.
登録日2008-03-11
公開日2008-06-10
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
3CIC
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Structure of BACE Bound to SCH709583
分子名称: Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
著者Strickland, C, Cumming, J.
登録日2008-03-11
公開日2008-06-10
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
8K31
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The complex of WRKY33 C terminal DBD and SIB1
分子名称: Probable WRKY transcription factor 33, Sigma factor binding protein 1, chloroplastic, ...
著者Dong, X, Gong, Z, Hu, Y.F.
登録日2023-07-14
公開日2024-06-19
実験手法SOLUTION NMR
主引用文献Structural basis for the regulation of plant transcription factor WRKY33 by the VQ protein SIB1.
Commun Biol, 7, 2024
2DDY
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BU of 2ddy by Molmil
Solution Structure of Matrilysin (MMP-7) Complexed to Constraint Conformational Sulfonamide Inhibitor
分子名称: (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE, CALCIUM ION, Matrilysin, ...
著者Zheng, X.H, Ou, L.
登録日2006-02-06
公開日2007-02-06
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献Solution Structure of Matrilysin (MMP-7) Complexed to Constraint Conformational Sulfonamide Inhibitor
to be published
2EA4
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h-MetAP2 complexed with A797859
分子名称: 2-(2-AMINOETHOXY)-3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}BENZOIC ACID, MANGANESE (II) ION, Methionine aminopeptidase 2
著者Park, C.H.
登録日2007-01-30
公開日2008-02-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Lead optimization of methionine aminopeptidase-2 (MetAP2) inhibitors containing sulfonamides of 5,6-disubstituted anthranilic acids
Bioorg.Med.Chem.Lett., 17, 2007
2EA2
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h-MetAP2 complexed with A773812
分子名称: 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID, MANGANESE (II) ION, Methionine aminopeptidase 2
著者Park, C.H.
登録日2007-01-30
公開日2008-02-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Lead optimization of methionine aminopeptidase-2 (MetAP2) inhibitors containing sulfonamides of 5,6-disubstituted anthranilic acids
Bioorg.Med.Chem.Lett., 17, 2007
5ZDS
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Crystal structure of the second PDZ domain of Frmpd2
分子名称: FERM and PDZ domain-containing 2
著者Lu, X, Wang, X.F.
登録日2018-02-24
公開日2019-02-27
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献The second PDZ domain of scaffold protein Frmpd2 binds to GluN2A of NMDA receptors.
Biochem.Biophys.Res.Commun., 516, 2019
5Z9C
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BU of 5z9c by Molmil
Solution NMR structures of BRD4 first bromodomain with small compound MMQO
分子名称: 8-methoxy-6-methylquinolin-4(1H)-one, Bromodomain-containing protein 4
著者Zeng, L, Zhou, M.-M.
登録日2018-02-02
公開日2018-02-14
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献A New Quinoline BRD4 Inhibitor Targets a Distinct Latent HIV-1 Reservoir for Reactivation from Other "Shock" Drugs.
J. Virol., 92, 2018
5ER7
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Connexin-26 Bound to Calcium
分子名称: CALCIUM ION, Gap junction beta-2 protein
著者Purdy, M.D, Bennett, B.C, Baker, K.A, Yeager, M.J.
登録日2015-11-13
公開日2016-01-27
最終更新日2019-12-04
実験手法X-RAY DIFFRACTION (3.286 Å)
主引用文献An electrostatic mechanism for Ca(2+)-mediated regulation of gap junction channels.
Nat Commun, 7, 2016
6B8U
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Crystals Structure of B-Raf kinase domain in complex with an Imidazopyridinyl benzamide inhibitor
分子名称: Serine/threonine-protein kinase B-raf, ~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide
著者Appleton, B.A, Murray, J, Shafer, C.M.
登録日2017-10-09
公開日2017-11-22
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献Imidazo[1,2-a]pyridin-6-yl-benzamide analogs as potent RAF inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5ERA
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BU of 5era by Molmil
Human Connexin-26 (Calcium-free)
分子名称: Gap junction beta-2 protein
著者Purdy, M.D, Bennett, B.C, Baker, K.A, Yeager, M.J.
登録日2015-11-13
公開日2016-01-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (3.8 Å)
主引用文献An electrostatic mechanism for Ca(2+)-mediated regulation of gap junction channels.
Nat Commun, 7, 2016
6CHN
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BU of 6chn by Molmil
Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)ethyl)phenoxy)piperidine-1-carboxylate
分子名称: DI(HYDROXYETHYL)ETHER, Phosphopantetheine adenylyltransferase, SULFATE ION, ...
著者Mamo, M, Appleton, B.A.
登録日2018-02-22
公開日2018-04-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
6CCM
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Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-((3-bromobenzyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
分子名称: 2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, Phosphopantetheine adenylyltransferase, SULFATE ION
著者Mamo, M, Appleton, B.A.
登録日2018-02-07
公開日2018-03-14
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.
J. Med. Chem., 61, 2018
6CCS
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Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-(trifluoromethyl)-1H-benzo[d]imidazol-4-ol
分子名称: 2-(trifluoromethyl)-1H-benzimidazol-7-ol, Phosphopantetheine adenylyltransferase, SULFATE ION
著者Mamo, M, Appleton, B.A.
登録日2018-02-07
公開日2018-03-14
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.
J. Med. Chem., 61, 2018
6CHO
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Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-2-((1-(3-(4-methoxyphenoxy)phenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
分子名称: 2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, Phosphopantetheine adenylyltransferase, SULFATE ION, ...
著者Mamo, M, Appleton, B.A.
登録日2018-02-22
公開日2018-04-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
6CKW
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Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-((7-(((S)-2-amino-2-(2-methoxyphenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)-3-(3-chlorophenyl)propanenitrile
分子名称: (3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ...
著者Mamo, M, Appleton, B.A.
登録日2018-03-01
公開日2018-04-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
6CCO
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Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 3-((1S,2S)-2-(4-hydroxy-1H-benzo[d]imidazol-2-yl)cyclopentyl)benzoic acid
分子名称: 3-[(1S,2S)-2-(7-hydroxy-1H-benzimidazol-2-yl)cyclopentyl]benzoic acid, Phosphopantetheine adenylyltransferase, SULFATE ION
著者Mamo, M, Appleton, B.A.
登録日2018-02-07
公開日2018-03-14
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.
J. Med. Chem., 61, 2018
6CCQ
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Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-(3-chlorophenethyl)-1H-benzo[d]imidazol-4-ol
分子名称: 2-[2-(3-chlorophenyl)ethyl]-1H-benzimidazol-7-ol, Phosphopantetheine adenylyltransferase, SULFATE ION
著者Mamo, M, Appleton, B.A.
登録日2018-02-07
公開日2018-03-14
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.
J. Med. Chem., 61, 2018
6CHL
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Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile
分子名称: (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ...
著者Mamo, M, Appleton, B.A.
登録日2018-02-22
公開日2018-04-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
6CHQ
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Phosphopantetheine adenylyltransferase (CoaD) in complex with 2-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
分子名称: 2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ...
著者Mamo, M, Appleton, B.A.
登録日2018-02-22
公開日2018-04-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018

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