2BE2
 
 | | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with R221239 | | Descriptor: | 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Himmel, D.M, Das, K, Clark Jr, A.D, Hughes, S.H, Benjahad, A, Oumouch, S, Guillemont, J, Coupa, S, Poncelet, A, Csoka, I, Meyer, C, Andries, K, Nguyen, C.H, Grierson, D.S, Arnold, E. | | Deposit date: | 2005-10-21 | | Release date: | 2005-12-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Crystal Structures for HIV-1 Reverse Transcriptase in Complexes with Three Pyridinone Derivatives: A New Class of Non-Nucleoside Inhibitors Effective against a Broad Range of Drug-Resistant Strains.
J.Med.Chem., 48, 2005
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1S9E
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R129385 | | Descriptor: | 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE, POL polyprotein [Contains: Reverse transcriptase], POL polyprotein [Contains:Reverse transcriptase] | | Authors: | Das, K, Clark Jr, A.D, Ludovici, D.W, Kukla, M.J, Decorte, B, Lewi, P.J, Hughes, S.H, Janssen, P.A, Arnold, E. | | Deposit date: | 2004-02-04 | | Release date: | 2004-05-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants.
J.Med.Chem., 47, 2004
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1S9G
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R120394. | | Descriptor: | 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE, POL polyprotein [Contains: Reverse transcriptase] | | Authors: | Das, K, Clark Jr, A.D, Ludovici, D.W, Kukla, M.J, Decorte, B, Lewi, P.J, Hughes, S.H, Janssen, P.A, Arnold, E. | | Deposit date: | 2004-02-04 | | Release date: | 2004-05-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants.
J.Med.Chem., 47, 2004
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1N5Y
 | | HIV-1 Reverse Transcriptase Crosslinked to Post-Translocation AZTMP-Terminated DNA (Complex P) | | Descriptor: | 5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(ATM))-3', 5'-D(*AP*TP*GP*C*TP*AP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3', MAGNESIUM ION, ... | | Authors: | Sarafianos, S.G, Clark Jr, A.D, Das, K, Tuske, S, Birktoft, J.J, Ilankumaran, P, Ramesha, A.R, Sayer, J.M, Jerina, D.M, Boyer, P.L, Hughes, S.H, Arnold, E. | | Deposit date: | 2002-11-07 | | Release date: | 2003-01-28 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure of HIV-1 Reverse Transcriptase with Pre-Translocation and Post-Translocation AZTMP-Terminated DNA
Embo J., 21, 2002
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1N6Q
 | | HIV-1 Reverse Transcriptase Crosslinked to pre-translocation AZTMP-terminated DNA (complex N) | | Descriptor: | 5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*AP*(ATM))-3', 5'-D(*AP*T*GP*CP*AP*TP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3', MAGNESIUM ION, ... | | Authors: | Sarafianos, S.G, Clark Jr, A.D, Das, K, Tuske, S, Birktoft, J.J, Ilankumaran, I, Ramesha, A.R, Sayer, J.M, Jerina, D.M, Boyer, P.L, Hughes, S.H, Arnold, E. | | Deposit date: | 2002-11-11 | | Release date: | 2003-01-14 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structures of HIV-1 Reverse Transcriptase with Pre- and Post-translocation AZTMP-terminated DNA
Embo J., 21, 2002
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1HYS
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH A POLYPURINE TRACT RNA:DNA | | Descriptor: | 5'-D(*CP*TP*TP*TP*TP*CP*TP*TP*TP*TP*AP*AP*AP*AP*AP*GP*TP*GP*GP*CP*TP*G)-3', 5'-R(*UP*CP*AP*GP*CP*CP*AP*CP*UP*UP*UP*UP*UP*AP*AP*AP*AP*GP*AP*AP*AP*AP*G)-3', FAB-28 MONOCLONAL ANTIBODY FRAGMENT HEAVY CHAIN, ... | | Authors: | Sarafianos, S.G, Das, K, Tantillo, C, Clark Jr, A.D, Ding, J, Whitcomb, J, Boyer, P.L, Hughes, S.H, Arnold, E. | | Deposit date: | 2001-01-22 | | Release date: | 2001-03-26 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure of HIV-1 reverse transcriptase in complex with a polypurine tract RNA:DNA.
EMBO J., 20, 2001
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6HQE
 | | Cryo-EM of self-assembly peptide filament LRV_M3delta1 | | Descriptor: | peptide LRV_M3delta1 | | Authors: | Osinski, T, Wang, F, Hughes, S.A, Kreutzberger, M.A.B, Conticello, V.P, Egelman, E.H. | | Deposit date: | 2018-09-24 | | Release date: | 2019-06-26 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Ambidextrous helical nanotubes from self-assembly of designed helical hairpin motifs.
Proc.Natl.Acad.Sci.USA, 116, 2019
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1QE1
 | | CRYSTAL STRUCTURE OF 3TC-RESISTANT M184I MUTANT OF HIV-1 REVERSE TRANSCRIPTASE | | Descriptor: | REVERSE TRANSCRIPTASE, SUBUNIT P51, SUBUNIT P66 | | Authors: | Sarafianos, S.G, Das, K, Ding, J, Hughes, S.H, Arnold, E. | | Deposit date: | 1999-07-12 | | Release date: | 1999-08-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Lamivudine (3TC) resistance in HIV-1 reverse transcriptase involves steric hindrance with beta-branched amino acids.
Proc.Natl.Acad.Sci.USA, 96, 1999
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2YIX
 | | Triazolopyridine Inhibitors of p38 | | Descriptor: | 1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea, MITOGEN-ACTIVATED PROTEIN KINASE 14 | | Authors: | Millan, D.S, Anderson, M, Bunnage, M.E, Burrows, J.L, Butcher, K.J, Dodd, P.G, Evans, T.J, Fairman, D.A, Han, s, Hughes, S.J, Irving, S.L, Kilty, I.C, Lemaitre, A, Lewthawaite, R.A, Mahke, A, Marr, E, Mathias, J.P, Philip, J, Phillips, C, Smith, R.T, Stefaniak, M.H, Yeadon, M. | | Deposit date: | 2011-05-17 | | Release date: | 2011-11-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and Synthesis of Inhaled P38 Inhibitors for the Treatment of Chronic Obstructive Pulmonary Disease.
J.Med.Chem., 54, 2011
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2YIW
 | | triazolopyridine inhibitors of p38 kinase | | Descriptor: | 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, MITOGEN-ACTIVATED PROTEIN KINASE 14 | | Authors: | Millan, D.S, Anderson, M, Bunnage, M.E, Burrows, J.L, Butcher, K.J, Dodd, P.G, Evans, T.J, Fairman, D.A, Hughes, S.J, Irving, S.L, Kilty, I.C, Lemaitre, A, Lewthwaite, R.A, Mahnke, A, Mathais, J.P, Philip, J, Phillips, C, Smith, R.T, Stefamiak, M.H, Yeadon, M. | | Deposit date: | 2011-05-17 | | Release date: | 2011-11-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and Synthesis of Inhaled P38 Inhibitors for the Treatment of Chronic Obstructive Pulmonary Disease.
J.Med.Chem., 54, 2011
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2YIS
 | | triazolopyridine inhibitors of p38 kinase. | | Descriptor: | 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol-5-yl]-3-{2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, MITOGEN-ACTIVATED PROTEIN KINASE 14 | | Authors: | Millan, D.S, Anderson, M, Bazin, R, Bunnage, M.E, Burrows, J.L, Butcher, K.J, Dodd, P.G, Evans, T.J, Fairman, D.A, Hughes, S.J, Irving, S.L, Kilty, I.C, Lemaitre, A, Lewthwaite, R.A, Mahnke, A, Mathais, J.P, Philip, J, Phillips, C, Smith, R.T, Stefaniack, M.H, Yeadon, M. | | Deposit date: | 2011-05-16 | | Release date: | 2011-11-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and Synthesis of Inhaled P38 Inhibitors for the Treatment of Chronic Obstructive Pulmonary Disease.
J.Med.Chem., 54, 2011
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4CBY
 | | Design, synthesis, and biological evaluation of potent and selective Class IIa HDAC inhibitors as a potential therapy for Huntington's disease | | Descriptor: | (1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, HISTONE DEACETYLASE 4, SODIUM ION, ... | | Authors: | Burli, R.W, Luckhurst, C.A, Aziz, O, Matthews, K.L, Yates, D, Lyons, K.A, Beconi, M, McAllister, G, Breccia, P, Stott, A.J, Penrose, S.D, Wall, M, Lamers, M, Leonard, P, Mueller, I, Richardson, C.M, Jarvis, R, Stones, L, Hughes, S, Wishart, G, Haughan, A.F, O'Connell, C, Mead, T, McNeil, H, Vann, J, Mangette, J, Maillard, M, Beaumont, V, Munoz-Sanjuan, I, Dominguez, C. | | Deposit date: | 2013-10-17 | | Release date: | 2013-12-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Design, synthesis, and biological evaluation of potent and selective class IIa histone deacetylase (HDAC) inhibitors as a potential therapy for Huntington's disease.
J. Med. Chem., 56, 2013
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4CBT
 | | Design, synthesis, and biological evaluation of potent and selective Class IIa HDAC inhibitors as a potential therapy for Huntington's disease | | Descriptor: | (1R,2R,3R)-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, HISTONE DEACETYLASE 4, ZINC ION | | Authors: | Burli, R.W, Luckhurst, C.A, Aziz, O, Matthews, K.L, Yates, D, Lyons, K.A, Beconi, M, McAllister, G, Breccia, P, Stott, A.J, Penrose, S.D, Wall, M, Lamers, M, Leonard, P, Mueller, I, Richardson, C.M, Jarvis, R, Stones, L, Hughes, S, Wishart, G, Haughan, A.F, O'Connell, C, Mead, T, McNeil, H, Vann, J, Mangette, J, Maillard, M, Beaumont, V, Munoz-Sanjuan, I, Dominguez, C. | | Deposit date: | 2013-10-16 | | Release date: | 2013-12-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | Design, synthesis, and biological evaluation of potent and selective class IIa histone deacetylase (HDAC) inhibitors as a potential therapy for Huntington's disease.
J. Med. Chem., 56, 2013
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3ZW3
 | | Fragment based discovery of a novel and selective PI3 Kinase inhibitor | | Descriptor: | N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]imidazo[1,2-a]pyridin-2-yl}acetamide, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | | Authors: | Brown, D.G, Hughes, S.J, Milan, D.S, Kilty, I.C, Lewthwaite, R.A, Mathias, J.P, O'Reilly, M.A, Pannifer, A, Phelan, A, Baldock, D.A. | | Deposit date: | 2011-07-28 | | Release date: | 2011-09-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Fragment based discovery of a novel and selective PI3 kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
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5A2S
 | | Potent, selective and CNS-penetrant tetrasubstituted cyclopropane class IIa histone deacetylase (HDAC) inhibitors | | Descriptor: | (1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, HISTONE DEACETYLASE 4, SODIUM ION, ... | | Authors: | Luckhurst, C.A, Breccia, P, Stott, A.J, Aziz, O, Birch, H, Burli, R.W, Hughes, S, Jarvis, R.E, Lamers, M, Leonard, P, Matthews, K.L, McAllister, G, Pollack, S, Saville-Stones, E, Wishart, G, Yates, D, Dominguez, C. | | Deposit date: | 2015-05-22 | | Release date: | 2016-02-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Potent, Selective, and Cns-Penetrant Tetrasubstituted Cyclopropane Class Iia Histone Deacetylase (Hdac) Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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5L8G
 | | Crystal structure of Rhodospirillum rubrum Rru_A0973 mutant H65A | | Descriptor: | CALCIUM ION, Uncharacterized protein | | Authors: | He, D, Hughes, S, Vanden-Hehir, S, Georgiev, A, Altenbach, K, Tarrant, E, Mackay, C.L, Waldron, K.J, Clarke, D.J, Marles-Wright, J. | | Deposit date: | 2016-06-07 | | Release date: | 2016-08-31 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.974 Å) | | Cite: | Structural characterization of encapsulated ferritin provides insight into iron storage in bacterial nanocompartments.
Elife, 5, 2016
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5L8B
 | | Crystal structure of Rhodospirillum rubrum Rru_A0973 mutant E62A | | Descriptor: | CALCIUM ION, Uncharacterized protein | | Authors: | He, D, Hughes, S, Vanden-Hehir, S, Georgiev, A, Altenbach, K, Tarrant, E, Mackay, C.L, Waldron, K.J, Clarke, D.J, Marles-Wright, J. | | Deposit date: | 2016-06-07 | | Release date: | 2016-08-31 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structural characterization of encapsulated ferritin provides insight into iron storage in bacterial nanocompartments.
Elife, 5, 2016
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5L89
 | | Crystal structure of Rhodospirillum rubrum Rru_A0973 mutant E32A | | Descriptor: | CALCIUM ION, Rru_A0973 | | Authors: | He, D, Hughes, S, Vanden-Hehir, S, Georgiev, A, Altenbach, K, Tarrant, E, Mackay, C.L, Waldron, K.J, Clarke, D.J, Marles-Wright, J. | | Deposit date: | 2016-06-07 | | Release date: | 2016-08-31 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Structural characterization of encapsulated ferritin provides insight into iron storage in bacterial nanocompartments.
Elife, 5, 2016
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5L8F
 | | Crystal structure of Rhodospirillum rubrum Rru_A0973 mutant E32A, E62A, H65A. | | Descriptor: | MAGNESIUM ION, Rru_A0973, TRIETHYLENE GLYCOL | | Authors: | He, D, Hughes, S, Vanden-Hehir, S, Georgiev, A, Altenbach, K, Tarrant, E, Mackay, C.L, Waldron, K.J, Clarke, D.J, Marles-Wright, J. | | Deposit date: | 2016-06-07 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.247 Å) | | Cite: | Crystal structure of Rhodospirillum rubrum Rru_A0973 mutant E32A, E62A, H65A.
To be published
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5ELZ
 | | Staphylococcus aureus Type II pantothenate kinase in complex with a pantothenate analog | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, N-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | | Authors: | Mottaghi, K, Hughes, S.J, Tempel, W, Hong, B, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-11-05 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Potent Pantothenamide Inhibitors of Staphylococcus aureus Pantothenate Kinase through a Minimal SAR Study: Inhibition Is Due to Trapping of the Product.
Acs Infect Dis., 2, 2016
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6MK1
 | | Cryo-EM of self-assembly peptide filament HEAT_R1 | | Descriptor: | peptide HEAT_R1 | | Authors: | Wang, F, Hughes, S.A, Orlova, A, Conticello, V.P, Egelman, E.H. | | Deposit date: | 2018-09-24 | | Release date: | 2019-06-26 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (6 Å) | | Cite: | Ambidextrous helical nanotubes from self-assembly of designed helical hairpin motifs.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6CZ1
 | | Crystal structure of ATPase domain of Human GRP78 bound to Ver155008 | | Descriptor: | 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile, Endoplasmic reticulum chaperone BiP, MAGNESIUM ION | | Authors: | Antoshchenko, T, Chen, Y, Hughes, S, Park, H. | | Deposit date: | 2018-04-07 | | Release date: | 2019-04-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Crystallographic selection of adenosine analogs that fit the mold of the active site of human GRP78 and beyond
To be Published
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