2Y37
 
 | | The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (iNOS) | | Descriptor: | 2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | | Authors: | Cheshire, D.R, Andrews, G, Beaton, H.G, Birkinshaw, T.N, Boughton-Smith, N, Connolly, S, Cook, T.R, Cooper, A, Cooper, S.L, Cox, D, Dixon, J, Gensmantel, N, Hamley, P.J, Harrison, R, Hartopp, P, Kack, H, Luker, T, Mete, A, Millichip, I, Nicholls, D.J, Pimm, A.D, St-Gallay, S.A, Wallace, A.V. | | Deposit date: | 2010-12-19 | | Release date: | 2011-04-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos).
Bioorg.Med.Chem.Lett., 21, 2011
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4UX6
 | | The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (iNOS) | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, NITRIC OXIDE SYNTHASE, INDUCIBLE, ... | | Authors: | Cheshire, D.R, Andrews, G, Beaton, H.G, Birkinshaw, T, Boughton-Smith, N, Connolly, S, Cook, T.R, Cooper, A, Cooper, S.L, Cox, D, Dixon, J, Gensmantel, N, Hamley, P.J, Harrison, R, Hartopp, P, Kack, H, Luker, T, Mete, A, Millichip, I, Nicholls, D.J, Pimm, A.D, St-Gallay, S.A, Wallace, A.V. | | Deposit date: | 2014-08-19 | | Release date: | 2014-10-08 | | Last modified: | 2018-01-17 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos).
Bioorg.Med.Chem.Lett., 21, 2011
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5JH7
 | | Tubulin-Eribulin complex | | Descriptor: | (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name), 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Doodhi, H, Prota, A.E, Rodriguez-Garcia, R, Xiao, H, Custar, D.W, Bargsten, K, Katrukha, E.A, Hilbert, M, Hua, S, Jiang, K, Grigoriev, I, Yang, C.-P.H, Cox, D, Band Horwitz, S, Kapitein, L.C, Akhmanova, A, Steinmetz, M.O. | | Deposit date: | 2016-04-20 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Termination of Protofilament Elongation by Eribulin Induces Lattice Defects that Promote Microtubule Catastrophes.
Curr.Biol., 26, 2016
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4R36
 | | Crystal structure analysis of LpxA, a UDP-N-acetylglucosamine acyltransferase from Bacteroides fragilis 9343 | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ACETATE ION, ... | | Authors: | Ngo, A, Fong, K, Cox, D, Fisher, A, Chen, X. | | Deposit date: | 2014-08-14 | | Release date: | 2015-05-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures of Bacteroides fragilis uridine 5'-diphosphate-N-acetylglucosamine (UDP-GlcNAc) acyltransferase (BfLpxA).
Acta Crystallogr.,Sect.D, 71, 2015
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4M5T
 | | Disulfide trapped human alphaB crystallin core domain in complex with C-terminal peptide | | Descriptor: | Alpha-crystallin B chain, SULFATE ION | | Authors: | Laganowsky, A, Cascio, D, Hochberg, G, Sawaya, M.R, Benesch, J.L.P, Robinson, C.V, Eisenberg, D. | | Deposit date: | 2013-08-08 | | Release date: | 2014-04-09 | | Last modified: | 2019-07-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structured core domain of alpha B-crystallin can prevent amyloid fibrillation and associated toxicity.
Proc.Natl.Acad.Sci.USA, 111, 2014
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4MJH
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4M5S
 | | Human alphaB crystallin core domain in complex with C-terminal peptide | | Descriptor: | Alpha-crystallin B chain, SUCCINIC ACID | | Authors: | Laganowsky, A, Cascio, D, Sawaya, M.R, Eisenberg, D. | | Deposit date: | 2013-08-08 | | Release date: | 2014-04-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | The structured core domain of alpha B-crystallin can prevent amyloid fibrillation and associated toxicity.
Proc.Natl.Acad.Sci.USA, 111, 2014
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1D5X
 | | X-RAY CRYSTAL STRUCTURE OF HLA-DR4 COMPLEXED WITH DIPEPTIDE MIMETIC AND SEB | | Descriptor: | DIPEPTIDE MIMETIC INHIBITOR, ENTEROTOXIN TYPE B, HLA CLASS II HISTOCOMPATIBILITY ANTIGEN | | Authors: | Swain, A, Crowther, R, Kammlott, U. | | Deposit date: | 1999-10-12 | | Release date: | 2000-06-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Peptide and peptide mimetic inhibitors of antigen presentation by HLA-DR class II MHC molecules. Design, structure-activity relationships, and X-ray crystal structures.
J.Med.Chem., 43, 2000
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1D5Z
 | | X-RAY CRYSTAL STRUCTURE OF HLA-DR4 COMPLEXED WITH PEPTIDOMIMETIC AND SEB | | Descriptor: | PROTEIN (ENTEROTOXIN TYPE B), PROTEIN (HLA CLASS II HISTOCOMPATIBILITY ANTIGEN), PROTEIN (PEPTIDOMIMETIC INHIBITOR) | | Authors: | Swain, A, Crowther, R, Kammlott, U. | | Deposit date: | 1999-10-12 | | Release date: | 2000-06-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Peptide and peptide mimetic inhibitors of antigen presentation by HLA-DR class II MHC molecules. Design, structure-activity relationships, and X-ray crystal structures.
J.Med.Chem., 43, 2000
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1D6E
 | | CRYSTAL STRUCTURE OF HLA-DR4 COMPLEX WITH PEPTIDOMIMETIC AND SEB | | Descriptor: | ENTEROTOXIN TYPE B, HLA CLASS II HISTOCOMPATIBILITY ANTIGEN, PEPTIDOMIMETIC INHIBITOR | | Authors: | Swain, A, Crowther, R, Kammlott, U. | | Deposit date: | 1999-10-13 | | Release date: | 2000-06-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Peptide and peptide mimetic inhibitors of antigen presentation by HLA-DR class II MHC molecules. Design, structure-activity relationships, and X-ray crystal structures.
J.Med.Chem., 43, 2000
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1D5M
 | | X-RAY CRYSTAL STRUCTURE OF HLA-DR4 COMPLEXED WITH PEPTIDE AND SEB | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ENTEROTOXIN TYPE B, HLA CLASS II HISTOCOMPATIBILITY ANTIGEN, ... | | Authors: | Swain, A.L, Crowther, R, Kammlott, U. | | Deposit date: | 1999-10-07 | | Release date: | 2000-06-28 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Peptide and peptide mimetic inhibitors of antigen presentation by HLA-DR class II MHC molecules. Design, structure-activity relationships, and X-ray crystal structures.
J.Med.Chem., 43, 2000
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6VIW
 | | BRD4_Bromodomain1 complex with pyrrolopyridone compound 18 | | Descriptor: | 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.429 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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6VIY
 | | BRD2_Bromodomain2 complex with pyrrolopyridone compound 27 | | Descriptor: | 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 2 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.904 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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6VIX
 | | BRD4_Bromodomain2 complex with pyrrolopyridone compound 18 | | Descriptor: | 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.116 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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6ONY
 | | BRD2_Bromodomain1 complex with inhibitor 744 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | | Authors: | Longenecker, K.L, Bigelow, L. | | Deposit date: | 2019-04-22 | | Release date: | 2020-01-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer.
Nature, 578, 2020
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6E6J
 | | BRD2_Bromodomain2 complex with inhibitor 744 | | Descriptor: | Bromodomain-containing protein 2, N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | | Authors: | Longenecker, K.L, Park, C.H, Bigelow, L. | | Deposit date: | 2018-07-25 | | Release date: | 2019-07-31 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer.
Nature, 578, 2020
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5UEX
 | | BRD4_BD2_A-1497627 | | Descriptor: | 17-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}-11,13-difluoro-2-methyl-6,7,8,9-tetrahydrodibenzo[4,5:7,8][1,6]dioxacyclododecino[3,2-c]pyridin-3(2H)-one, Bromodomain-containing protein 4 | | Authors: | Park, C.H. | | Deposit date: | 2017-01-03 | | Release date: | 2017-05-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
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5UEU
 | | BRD4_BD2_A-1107604 | | Descriptor: | Bromodomain-containing protein 4, methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate | | Authors: | Park, C.H. | | Deposit date: | 2017-01-03 | | Release date: | 2017-05-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
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5UF0
 | | BRD4_BD2-A-35165 | | Descriptor: | 2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one, Bromodomain-containing protein 4 | | Authors: | Park, C.H. | | Deposit date: | 2017-01-03 | | Release date: | 2017-06-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
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5UEZ
 | | BRD4_BD2_A-1342843 | | Descriptor: | 5-methoxy-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-one, Bromodomain-containing protein 4 | | Authors: | Park, C.H. | | Deposit date: | 2017-01-03 | | Release date: | 2017-05-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
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5UEY
 | | BRD4_BD2_A-1412838 | | Descriptor: | 5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Park, C.H. | | Deposit date: | 2017-01-03 | | Release date: | 2017-05-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
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5UEW
 | | BRD2 Bromodomain2 with A-1360579 | | Descriptor: | Bromodomain-containing protein 2, N-[3-(4-methoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-phenoxyphenyl]methanesulfonamide | | Authors: | Park, C.H. | | Deposit date: | 2017-01-03 | | Release date: | 2017-05-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
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6VIZ
 | | BRD4_Bromodomain1 complex with pyrrolopyridone compound 27 | | Descriptor: | 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.391 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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8U7X
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8U7W
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