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PDB: 64 件
4PAV
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BU of 4pav by Molmil
Structure of hypothetical protein SA1046 from S. aureus.
分子名称: Glyoxalase family protein
著者Battaile, K.P, Mulichak, A, Lam, R, Lam, K, Soloveychik, M, Romanov, V, Jones, K, Pai, E.F, Chirgadze, N.Y.
登録日2014-04-10
公開日2015-05-06
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure of hypothetical protein SA1046 from S. aureus.
To Be Published
5AQW
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BU of 5aqw by Molmil
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues
分子名称: (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol, (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 1,2-ETHANEDIOL, ...
著者Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M.
登録日2015-09-22
公開日2016-10-05
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Sci Rep, 6, 2016
4PAW
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BU of 4paw by Molmil
Structure of hypothetical protein HP1257.
分子名称: Orotate phosphoribosyltransferase, PHOSPHATE ION, THIOCYANATE ION, ...
著者Battaile, K.P, Lam, R, Lam, K, Romanov, V, Jones, K, Soloveychik, M, Pai, E.F, Chirgadze, N.Y.
登録日2014-04-10
公開日2015-05-06
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Structure of hypothetical protein HP1257.
To Be Published
4PAU
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BU of 4pau by Molmil
Hypothetical protein SA1058 from S. aureus.
分子名称: CHLORIDE ION, Nitrogen regulatory protein A
著者Battaile, K.P, Wu-Brown, J, Romanov, V, Jones, K, Lam, R, Pai, E.F, Chirgadze, N.Y.
登録日2014-04-10
公開日2015-05-06
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Hypothetical protein SA1058 from S. aureus.
To Be Published
2UWD
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BU of 2uwd by Molmil
Inhibition of the HSP90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole, isoxazole amide analogs
分子名称: 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION, ...
著者Sharp, S.Y, Prodromou, C, Boxall, K, Powers, M.V, Holmes, J.L, Box, G, Matthews, T.P, Cheung, K.M, Kalusa, A, James, K, Hayes, A, Hardcastle, A, Dymock, B, Brough, P.A, Barril, X, Cansfield, J.E, Wright, L.M, Surgenor, A, Foloppe, N, Aherne, W, Pearl, L, Jones, K, McDonald, E, Raynaud, F, Eccles, S, Drysdale, M, Workman, P.
登録日2007-03-20
公開日2007-04-24
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues.
Mol. Cancer Ther., 6, 2007
3NA8
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BU of 3na8 by Molmil
Crystal Structure of a putative dihydrodipicolinate synthetase from Pseudomonas aeruginosa
分子名称: D-MALATE, MAGNESIUM ION, putative dihydrodipicolinate synthetase
著者Qiu, W, Lam, R, Romanov, V, Jones, K, Pai, E.F, Chirgadze, N.Y.
登録日2010-06-01
公開日2011-06-01
最終更新日2012-02-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Crystal Structure of a putative dihydrodipicolinate synthetase from Pseudomonas aeruginosa
To be Published
5AQX
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BU of 5aqx by Molmil
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues
分子名称: (1R,2S,3R,5R)-3-((5-(benzyloxy)quinazolin-4-yl)amino)-5-(hydroxymethyl)cyclopentane-1,2-diol, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M.
登録日2015-09-22
公開日2016-10-05
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Sci Rep, 6, 2016
5AQZ
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BU of 5aqz by Molmil
HSP72 with adenosine-derived inhibitor
分子名称: 1,2-ETHANEDIOL, HEAT SHOCK 70 KDA PROTEIN 1A, SANGIVAMYCIN
著者Cheeseman, M.D, Westwood, I.M, Barbeau, O, Rowlands, M.G, Jones, A.M, Jeganathan, F, Burke, R, Dobson, S.E, Workman, P, Collins, I, van Montfort, R.L.M, Jones, K.
登録日2015-09-22
公開日2016-05-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Exploiting Protein Conformational Change to Optimize Adenosine-Derived Inhibitors of Hsp70.
J.Med.Chem., 59, 2016
5AR0
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HSP72 with adenosine-derived inhibitor
分子名称: (2R,3R,4S,5R)-2-(6-amino-8-((quinolin-7-ylmethyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Cheeseman, M.D, Westwood, I.M, Barbeau, O, Rowlands, M.G, Jones, A.M, Jeganathan, F, Burke, R, Dobson, S.E, Workman, P, Collins, I, van Montfort, R.L.M, Jones, K.
登録日2015-09-22
公開日2016-05-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Exploiting Protein Conformational Change to Optimize Adenosine-Derived Inhibitors of Hsp70.
J.Med.Chem., 59, 2016
7SGW
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BU of 7sgw by Molmil
Papain-Like Protease of SARS CoV-2 in complex with PLP_Snyder630 inhibitor
分子名称: CHLORIDE ION, N-(naphthalen-1-yl)pyridine-3-carboxamide, Non-structural protein 3, ...
著者Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2021-10-07
公開日2021-10-20
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Papain-Like Protease of SARS CoV-2 in complex with PLP_Snyder630 inhibitor
To Be Published
7SGU
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BU of 7sgu by Molmil
Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder608 inhibitor
分子名称: 5-amino-N-(naphthalen-1-yl)pyridine-3-carboxamide, CHLORIDE ION, FORMIC ACID, ...
著者Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2021-10-07
公開日2021-10-20
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder608 inhibitor
To Be Published
7SGV
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BU of 7sgv by Molmil
Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder630 inhibitor
分子名称: CHLORIDE ION, N-(naphthalen-1-yl)pyridine-3-carboxamide, Papain-like protease, ...
著者Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2021-10-07
公開日2021-10-20
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder630 inhibitor
To Be Published
3NTV
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BU of 3ntv by Molmil
Crystal structure of a putative caffeoyl-CoA O-methyltransferase from Staphylococcus aureus
分子名称: MW1564 protein, SULFATE ION
著者Qiu, W, Lam, R, Romanov, V, Jones, K, Pai, E.F, Chirgadze, N.Y.
登録日2010-07-05
公開日2011-07-06
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Crystal structure of a putative caffeoyl-CoA O-methyltransferase from Staphylococcus aureus
TO BE PUBLISHED
4C34
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BU of 4c34 by Molmil
PKA-S6K1 Chimera with Staurosporine bound
分子名称: CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, GLYCEROL, ...
著者Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M.
登録日2013-08-21
公開日2013-10-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
4C36
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PKA-S6K1 Chimera with compound 15e (CCT147581) bound
分子名称: 4-[1-(cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, ...
著者Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M.
登録日2013-08-21
公開日2013-10-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
4C37
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PKA-S6K1 Chimera with compound 21a (CCT196539) bound
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ...
著者Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M.
登録日2013-08-21
公開日2013-10-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
4C38
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PKA-S6K1 Chimera with compound 21e (CCT239066) bound
分子名称: 4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR PEPTIDE, ...
著者Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M.
登録日2013-08-21
公開日2013-10-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
4C35
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PKA-S6K1 Chimera with compound 1 (NU1085) bound
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ...
著者Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M.
登録日2013-08-21
公開日2013-10-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
4C33
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PKA-S6K1 Chimera Apo
分子名称: CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA
著者Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M.
登録日2013-08-21
公開日2013-10-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
4BDI
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BU of 4bdi by Molmil
Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
分子名称: 1,2-ETHANEDIOL, 1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide, CHLORIDE ION, ...
著者Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M.
登録日2012-10-05
公開日2013-06-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.32 Å)
主引用文献Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDB
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Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
分子名称: 1,2-ETHANEDIOL, 4-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzene-1,3-diol, NITRATE ION, ...
著者Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M.
登録日2012-10-05
公開日2013-06-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDA
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Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
分子名称: 1,2-ETHANEDIOL, 3,4-dihydro[1,2,4]triazolo[1,5-a][3,1]benzimidazol-9-ium, CHLORIDE ION, ...
著者Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M.
登録日2012-10-05
公開日2013-06-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
7KOJ
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The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494 inhibitor
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide, ACETATE ION, ...
著者Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2020-11-09
公開日2020-11-18
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494
to be published
7KRX
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The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder441 inhibitor
分子名称: 3-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide, ACETATE ION, CHLORIDE ION, ...
著者Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2020-11-20
公開日2020-12-02
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.72 Å)
主引用文献The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder441
to be published
7KOL
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The crystal structure of Papain-Like Protease of SARS CoV-2 in complex with PLP_Snyder496 inhibitor
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[(E)-(hydroxyimino)methyl]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide, CHLORIDE ION, ...
著者Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2020-11-09
公開日2020-11-18
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献The crystal structure of Papain-Like Protease of SARS CoV-2 in complex with PLP_Snyder496
to be published

219869

件を2024-05-15に公開中

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