5CPH
| Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | Descriptor: | (3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA gyrase subunit B, ... | Authors: | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | Deposit date: | 2015-07-21 | Release date: | 2016-02-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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5CTY
| Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, CHLORIDE ION, ... | Authors: | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | Deposit date: | 2015-07-24 | Release date: | 2016-02-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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5CTU
| Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one, CHLORIDE ION, ... | Authors: | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | Deposit date: | 2015-07-24 | Release date: | 2016-02-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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3HOF
| Structure of macrophage migration inhibitory factor (MIF) with caffeic acid at 1.9A resolution | Descriptor: | CAFFEIC ACID, Macrophage migration inhibitory factor | Authors: | Crawley, L, Barker, J, Cheng, R.K.Y, Wood, M, Felicetti, B. | Deposit date: | 2009-06-02 | Release date: | 2009-06-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of macrophage migration inhibitory factor (MIF) with caffeic acid at 1.9A resolution To be Published
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4FCR
| Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | Descriptor: | 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide, Heat shock protein HSP 90-alpha | Authors: | Davies, N.G, Browne, H, Davis, B, Foloppe, N, Geoffrey, S, Gibbons, B, Hart, T, Drysdale, M.J, Mansell, H, Massey, A, Matassova, N, Moore, J.D, Murray, J, Pratt, R, Ray, S, Roughley, S.D, Jensen, M.R, Schoepfer, J, Scriven, K, Simmonite, H, Stokes, S, Surgenor, A, Webb, P, Wright, L, Brough, P. | Deposit date: | 2012-05-25 | Release date: | 2012-10-24 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.698 Å) | Cite: | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization. Bioorg.Med.Chem., 20, 2012
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4FCQ
| Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | Descriptor: | 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Heat shock protein HSP 90-alpha | Authors: | Davies, N.G, Browne, H, Davis, B, Foloppe, N, Geoffrey, S, Gibbons, B, Hart, T, Drysdale, M.J, Mansell, H, Massey, A, Matassova, N, Moore, J.D, Murray, J, Pratt, R, Ray, S, Roughley, S.D, Jensen, M.R, Schoepfer, J, Scriven, K, Simmonite, H, Stokes, S, Surgenor, A, Webb, P, Wright, L, Brough, P. | Deposit date: | 2012-05-25 | Release date: | 2012-10-24 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.151 Å) | Cite: | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization. Bioorg.Med.Chem., 20, 2012
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8FTM
| Setx-ssRNA-ADP-SO4 complex | Descriptor: | 5'-3' RNA helicase-like protein, ADENOSINE-5'-DIPHOSPHATE, RNA (5'-R(*UP*UP*UP*UP*UP*UP*UP*UP*UP*UP*UP*U)-3'), ... | Authors: | Williams, R.S, Appel, C.D. | Deposit date: | 2023-01-12 | Release date: | 2023-10-25 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Sen1 architecture: RNA-DNA hybrid resolution, autoregulation, and insights into SETX inactivation in AOA2. Mol.Cell, 83, 2023
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8FTH
| Chaetomium thermophilum SETX - NPPC internal deletion | Descriptor: | 5'-3' RNA helicase-like protein, ADENOSINE-5'-DIPHOSPHATE | Authors: | Williams, R.S, Appel, C.D. | Deposit date: | 2023-01-12 | Release date: | 2023-10-25 | Last modified: | 2023-11-01 | Method: | ELECTRON MICROSCOPY (3.17 Å) | Cite: | Sen1 architecture: RNA-DNA hybrid resolution, autoregulation, and insights into SETX inactivation in AOA2. Mol.Cell, 83, 2023
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8FTK
| Chaetomium thermophilum SETX (Full-length) | Descriptor: | 5'-3' RNA helicase-like protein | Authors: | Williams, R.S, Appel, C.D. | Deposit date: | 2023-01-12 | Release date: | 2023-10-25 | Last modified: | 2023-11-01 | Method: | ELECTRON MICROSCOPY (4.56 Å) | Cite: | Sen1 architecture: RNA-DNA hybrid resolution, autoregulation, and insights into SETX inactivation in AOA2. Mol.Cell, 83, 2023
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4FCP
| Targetting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo [2,3-d] pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | Descriptor: | Heat shock protein HSP 90-alpha, N,N-dimethyl-7H-purin-6-amine | Authors: | Davies, N.G.M, Browne, H, Davies, B, Foloppe, N, Geoffrey, S, Gibbons, B, Hart, T, Drysdale, M, Mansell, H, Massey, A, Matassova, N, Moore, J.D, Murray, J, Pratt, R, Ray, S, Roughley, S.D, Jensen, M.R, Schoepfer, J, Scriven, K, Simmonite, H, Stokes, S, Surgenor, A, Webb, P, Wright, L, Brough, P. | Deposit date: | 2012-05-25 | Release date: | 2012-10-24 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization. Bioorg.Med.Chem., 20, 2012
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5M4N
| Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone, ... | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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6GY1
| rat COMT in complex with inhibitor | Descriptor: | 7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol, Catechol O-methyltransferase, DIMETHYL SULFOXIDE, ... | Authors: | Schulze, M.-S. | Deposit date: | 2018-06-27 | Release date: | 2018-10-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Optimization of 8-Hydroxyquinolines as Inhibitors of Catechol O-Methyltransferase. J. Med. Chem., 61, 2018
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3JY9
| Janus Kinase 2 Inhibitors | Descriptor: | (3S)-3-(4-hydroxyphenyl)-1,5-dihydro-1,5,12-triazabenzo[4,5]cycloocta[1,2,3-cd]inden-4(3H)-one, SODIUM ION, Tyrosine-protein kinase JAK2 | Authors: | Zuccola, H.J, Ledeboer, M.W, Pierce, A.C. | Deposit date: | 2009-09-21 | Release date: | 2009-12-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Janus kinase 2 inhibitors. Synthesis and characterization of a novel polycyclic azaindole. J.Med.Chem., 52, 2009
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5UIG
| Crystal structure of adenosine A2A receptor bound to a novel triazole-carboximidamide antagonist | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | Authors: | Sun, B, Bachhawat, P, Ling-Hon Chu, M, Ceska, T, Sands, Z, Lebon, F, Kobilka, T.S, Kobilka, B. | Deposit date: | 2017-01-13 | Release date: | 2017-02-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Crystal structure of the adenosine A2A receptor bound to an antagonist reveals a potential allosteric pocket. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5M4H
| Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | Heat shock protein HSP 90-alpha, SULFATE ION, [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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5M4M
| Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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5M4K
| Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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5M4E
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5M4P
| Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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4J2B
| RB69 DNA Polymerase L415G Ternary Complex | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA (5'-D(*GP*CP*GP*GP*AP*CP*TP*GP*CP*TP*TP*AP*T)-3'), ... | Authors: | Xia, S, Wang, J, Konigsberg, W.H. | Deposit date: | 2013-02-04 | Release date: | 2014-02-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Alteration in the cavity size adjacent to the active site of RB69 DNA polymerase changes its conformational dynamics. Nucleic Acids Res., 41, 2013
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4J2E
| RB69 DNA Polymerase L415M Ternary Complex | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA (5'-D(*GP*CP*GP*GP*AP*CP*TP*GP*CP*TP*TP*AP*G)-3'), ... | Authors: | Xia, S, Wang, J, Konigsberg, W.H. | Deposit date: | 2013-02-04 | Release date: | 2014-02-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Alteration in the cavity size adjacent to the active site of RB69 DNA polymerase changes its conformational dynamics. Nucleic Acids Res., 41, 2013
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4J2A
| RB69 DNA Polymerase L415A Ternary Complex | Descriptor: | CALCIUM ION, DNA (5'-D(*GP*CP*GP*GP*AP*CP*TP*GP*CP*TP*TP*AP*C)-3'), DNA (5'-D(*TP*CP*GP*AP*GP*TP*AP*AP*GP*CP*AP*GP*TP*CP*CP*GP*CP*G)-3'), ... | Authors: | Xia, S, Wang, J, Konigsberg, W.H. | Deposit date: | 2013-02-04 | Release date: | 2014-02-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Alteration in the cavity size adjacent to the active site of RB69 DNA polymerase changes its conformational dynamics. Nucleic Acids Res., 41, 2013
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3FZK
| Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors | Descriptor: | (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG family molecular chaperone regulator 1, ... | Authors: | Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E. | Deposit date: | 2009-01-26 | Release date: | 2009-03-17 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design J.Med.Chem., 52, 2009
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3FZL
| Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile, BAG family molecular chaperone regulator 1, ... | Authors: | Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E. | Deposit date: | 2009-01-26 | Release date: | 2009-03-17 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design J.Med.Chem., 52, 2009
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3FZH
| Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors | Descriptor: | (2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol, BAG family molecular chaperone regulator 1, Heat shock cognate 71 kDa protein | Authors: | Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E. | Deposit date: | 2009-01-26 | Release date: | 2009-03-17 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design J.Med.Chem., 52, 2009
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