5OLZ
 
 | | Structure of the A2A-StaR2-bRIL562-Compound 4e complex at 1.9A obtained from bespoke co-crystallisation experiments. | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | | Authors: | Rucktooa, P, Cheng, R.K.Y, Segala, E, Geng, T, Errey, J.C, Brown, G.A, Cooke, R, Marshall, F.H, Dore, A.S. | | Deposit date: | 2017-07-28 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
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5N8C
 | | Crystal structure of Pseudomonas aeruginosa LpxC complexed with inhibitor | | Descriptor: | (2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide, CHLORIDE ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | | Authors: | Cross, J.B, Ryan, M.D, Zhang, J, Cheng, R.K, Wood, M, Andersen, O.A, Brooks, M, Kwong, J, Barker, J. | | Deposit date: | 2017-02-23 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based discovery of LpxC inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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3FT5
 | | Structure of HSP90 bound with a novel fragment | | Descriptor: | 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine, Heat shock protein HSP 90-alpha | | Authors: | Barker, J.B, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B. | | Deposit date: | 2009-01-12 | | Release date: | 2009-05-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment-based Identification of Hsp90 Inhibitors.
Chemmedchem, 4, 2009
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3FT8
 | | Structure of HSP90 bound with a noval fragment. | | Descriptor: | (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime, Heat shock protein HSP 90-alpha | | Authors: | Barker, J.B, Cheng, R.K.Y, Palan, S, Felicetti, B. | | Deposit date: | 2009-01-12 | | Release date: | 2009-06-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-based identification of Hsp90 inhibitors.
Chemmedchem, 4, 2009
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3H98
 | | Crystal structure of HCV NS5b 1b with (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyrimidine derivative | | Descriptor: | GLYCEROL, N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase | | Authors: | Wang, G, Lei, H, Wang, X, Das, D, Mackinnon, C, Montalbetti, C.A.G, Mears, R, Gai, X, Bailey, S, Ruhrmund, D, Hooi, L, Misialek, S, Rajagopalan, R, Cheng, R.K.Y, Barker, J.L, Felicetti, B, Stoycheva, A, Buckman, B, Kossen, K, Seiwert, S, Beigelmana, L. | | Deposit date: | 2009-04-30 | | Release date: | 2009-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | HCV NS5B polymerase inhibitors 2: Synthesis and in vitro activity of (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyridine and azolo[1,5-a]pyrimidine derivatives.
Bioorg.Med.Chem.Lett., 19, 2009
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6GT3
 | | Crystal Structure of the A2A-StaR2-bRIL562 in complex with AZD4635 at 2.0A resolution | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 6-(2-chloranyl-6-methyl-pyridin-4-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | | Authors: | Borodovsky, A, Wang, Y, Deng, N, Ye, M, Stephen, T.L, Goodwin, K, Goodwin, R, Strittmatter, N, Shaw, J, Sachsenmeier, K, Clarke, J.D, Hay, C, Reimer, C, Andrews, S.P, Brown, G.A, Congreve, M, Cheng, R.K.Y, Dore, A.S, Mason, J.S, Marshall, F.H, Weir, M.P, Lyne, P, Woessner, R. | | Deposit date: | 2018-06-15 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Small molecule AZD4635 inhibitor of A2AR signaling rescues immune cell function including CD103+ dendritic cells enhancing anti-tumor immunity
J Immunother Cancer, 2020
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4K5Y
 | | Crystal structure of human corticotropin-releasing factor receptor 1 (CRF1R) in complex with the antagonist CP-376395 | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine, ... | | Authors: | Hollenstein, K, Kean, J, Bortolato, A, Cheng, R.K.Y, Dore, A.S, Jazayeri, A, Cooke, R.M, Weir, M, Marshall, F.H. | | Deposit date: | 2013-04-15 | | Release date: | 2013-07-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.977 Å) | | Cite: | Structure of class B GPCR corticotropin-releasing factor receptor 1.
Nature, 499, 2013
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5CTW
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(butanoylamino)thiophene-3-carboxamide, CHLORIDE ION, ... | | Authors: | Andersen, O.A, Barker, J, Hadfield, A.T, 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 (1.48 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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5CTX
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-phenyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, 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: | 2015-07-24 | | 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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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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3SAY
 | | Crystal structure of human glycogen synthase kinase 3 beta (GSK3b) in complex with inhibitor 142 | | Descriptor: | (3Z)-N,N-diethyl-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide, (4S)-2-METHYL-2,4-PENTANEDIOL, FORMIC ACID, ... | | Authors: | Mazanetz, M.P, Cheng, R.K.Y, Rowan, F, Laughton, C.A, Barker, J.J, Fischer, P.M. | | Deposit date: | 2011-06-03 | | Release date: | 2012-06-13 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.231 Å) | | Cite: | Crystal structure of human glycogen synthase kinase 3 beta (GSK3b) in complex with inhibitor 142
To be Published
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7OMT
 | | Crystal structure of ProMacrobody 21 with bound maltose | | Descriptor: | HEXAETHYLENE GLYCOL, MAGNESIUM ION, ProMacrobody 21, ... | | Authors: | Botte, M, Ni, D, Schenck, S, Zimmermann, I, Chami, M, Bocquet, N, Egloff, P, Bucher, D, Trabuco, M, Cheng, R.K.Y, Brunner, J.D, Seeger, M.A, Stahlberg, H, Hennig, M. | | Deposit date: | 2021-05-24 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Cryo-EM structures of a LptDE transporter in complex with Pro-macrobodies offer insight into lipopolysaccharide translocation.
Nat Commun, 13, 2022
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7OMM
 | | Cryo-EM structure of N. gonorhoeae LptDE in complex with ProMacrobodies (MBPs have not been built de novo) | | Descriptor: | LPS-assembly lipoprotein LptE, LPS-assembly protein LptD, ProMacrobody 21,Maltodextrin-binding protein, ... | | Authors: | Botte, M, Ni, D, Schenck, S, Zimmermann, I, Chami, M, Bocquet, N, Egloff, P, Bucher, D, Trabuco, M, Cheng, R.K.Y, Brunner, J.D, Seeger, M.A, Stahlberg, H, Hennig, M. | | Deposit date: | 2021-05-24 | | Release date: | 2022-05-04 | | Last modified: | 2022-05-11 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Cryo-EM structures of a LptDE transporter in complex with Pro-macrobodies offer insight into lipopolysaccharide translocation.
Nat Commun, 13, 2022
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3K4S
 | | The structure of the catalytic domain of human PDE4d with 4-(3-Butoxy-4-methoxyphenyl)methyl-2-imidazolidone | | Descriptor: | (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Crawley, L, Cheng, R.K.Y, Wood, M, Barker, J, Felicetti, B, Whittaker, M. | | Deposit date: | 2009-10-06 | | Release date: | 2009-10-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The structure of the catalytic domain of human PDE4d with 4-(3-Butoxy-4-methoxyphenyl)methyl-2-imidazolidone
To be Published
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3K5E
 | | The structure of human kinesin-like motor protein Kif11/KSP/Eg5 in complex with ADP and enastrol. | | Descriptor: | (4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Crawley, L, Cheng, R.K.Y, Wood, M, Barker, J, Felicetti, B, Whittaker, M. | | Deposit date: | 2009-10-07 | | Release date: | 2009-10-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | The structure of human kinesin-like motor protein Kif11/KSP/Eg5 in complex with ADP and enastrol.
To be Published
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3HYZ
 | | Crystal structure of Hsp90 with fragment 42-C03 | | Descriptor: | Heat shock protein HSP 90-alpha, N,N-dimethyl-7H-purin-6-amine | | Authors: | Barker, J, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B, Whittaker, M. | | Deposit date: | 2009-06-23 | | Release date: | 2010-07-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of Hsp90 with fragment 42-C03
TO BE PUBLISHED
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3HZ1
 | | Crystal structure of Hsp90 with fragments 37-D04 and 42-C03 | | Descriptor: | Heat shock protein HSP 90-alpha, N,N-dimethyl-7H-purin-6-amine, methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate | | Authors: | Barker, J, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B, Whittaker, M. | | Deposit date: | 2009-06-23 | | Release date: | 2010-07-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of Hsp90 with fragments 37-D04 and 42-C03
TO BE PUBLISHED
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3HYY
 | | Crystal structure of Hsp90 with fragment 37-D04 | | Descriptor: | Heat shock protein HSP 90-alpha, methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate | | Authors: | Barker, J, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B, Whittaker, M. | | Deposit date: | 2009-06-23 | | Release date: | 2010-07-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of Hsp90 with fragment 37-D04
TO BE PUBLISHED
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3HZ5
 | | Crystal structure of Hsp90 with fragment Z064 | | Descriptor: | Heat shock protein HSP 90-alpha, N-[4-(5-furan-2-yl-3-methyl-1H-pyrazol-4-yl)butyl]-N-methyl-7H-purin-6-amine | | Authors: | Barker, J, Mather, O, Cheng, R.K.Y, Palan, S, Felicetti, B, Whittaker, M. | | Deposit date: | 2009-06-23 | | Release date: | 2010-07-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of Hsp90 with fragment Z064
to be published
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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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4Z9G
 | | Crystal structure of human corticotropin-releasing factor receptor 1 (CRF1R) in complex with the antagonist CP-376395 in a hexagonal setting with translational non-crystallographic symmetry | | Descriptor: | 3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine, Corticotropin-releasing factor receptor 1,Lysozyme,Corticotropin-releasing factor receptor 1, OLEIC ACID, ... | | Authors: | Dore, A.S, Bortolato, A, Hollenstein, K, Cheng, R.K.Y, Read, R.J, Marshall, F.H. | | Deposit date: | 2015-04-10 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.183 Å) | | Cite: | Decoding Corticotropin-Releasing Factor Receptor Type 1 Crystal Structures.
Curr Mol Pharmacol, 10, 2017
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5D6P
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea, DNA gyrase subunit B, ... | | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | | Deposit date: | 2015-08-12 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors.
J.Med.Chem., 58, 2015
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5D6Q
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea, DNA gyrase subunit B, ... | | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | | Deposit date: | 2015-08-12 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors.
J.Med.Chem., 58, 2015
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