1K8Y
 
 | | CRYSTAL STRUCTURE OF THE TRYPTOPHAN SYNTHASE BETA-SER178PRO MUTANT COMPLEXED WITH D,L-ALPHA-GLYCEROL-3-PHOSPHATE | | 分子名称: | 1,3-DIHYDROXYACETONEPHOSPHATE, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ... | | 著者 | Weyand, M, Schlichting, I, Marabotti, A, Mozzarelli, A. | | 登録日 | 2001-10-26 | | 公開日 | 2002-06-19 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Crystal structure of the beta Ser178--> Pro mutant of tryptophan synthase. A "knock-out" allosteric enzyme.
J.Biol.Chem., 277, 2002
|
|
4ZO5
 | | PDE10 complexed with 4-isopropoxy-2-(2-(3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)isoindoline-1,3-dione | | 分子名称: | 2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-4-(propan-2-yloxy)-1H-isoindole-1,3(2H)-dione, 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione, MAGNESIUM ION, ... | | 著者 | Yan, Y. | | 登録日 | 2015-05-06 | | 公開日 | 2015-08-12 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery of [(11)C]MK-8193 as a PET tracer to measure target engagement of phosphodiesterase 10A (PDE10A) inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
|
|
5DNX
 | | Crystal structure of IGPD from Pyrococcus furiosus in complex with (R)-C348 | | 分子名称: | Imidazoleglycerol-phosphate dehydratase, MANGANESE (II) ION, [(2R)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid | | 著者 | Bisson, C, Britton, K.L, Sedelnikova, S.E, Rodgers, H.F, Eadsforth, T.C, Viner, R.C, Hawkes, T.R, Baker, P.J, Rice, D.W. | | 登録日 | 2015-09-10 | | 公開日 | 2016-10-05 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Mirror-Image Packing Provides a Molecular Basis for the Nanomolar Equipotency of Enantiomers of an Experimental Herbicide.
Angew.Chem.Int.Ed.Engl., 55, 2016
|
|
5KHM
 | | The first BET bromodomain of BRD4 bound to compound 13 in a bivalent manner | | 分子名称: | (3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one, Bromodomain-containing protein 4, GLYCEROL | | 著者 | Patel, J. | | 登録日 | 2016-06-15 | | 公開日 | 2016-09-21 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Optimization of a Series of Bivalent Triazolopyridazine Based Bromodomain and Extraterminal Inhibitors: The Discovery of (3R)-4-[2-[4-[1-(3-Methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one (AZD5153).
J.Med.Chem., 59, 2016
|
|
9FZJ
 | | A new crystal structure of the hPXR-LBD in complex with SR12813 (P43212 form) | | 分子名称: | 1,2-ETHANEDIOL, GLYCEROL, ISOPROPYL ALCOHOL, ... | | 著者 | Carivenc, C, Blanc, P, Bourguet, W, Delfosse, V. | | 登録日 | 2024-07-05 | | 公開日 | 2025-02-19 | | 最終更新日 | 2025-03-12 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | A two-in-one expression construct for biophysical and structural studies of the human pregnane X receptor ligand-binding domain, a pharmaceutical and environmental target.
Acta Crystallogr.,Sect.F, 81, 2025
|
|
5K9O
 | | Crystal structure of multidonor HV1-18+HD3-9 class broadly neutralizing Influenza A antibody 31.b.09 in complex with Hemagglutinin H1 A/California/04/2009 | | 分子名称: | 31.b.09 Heavy Fv, 31.b.09 Light Fv, Hemagglutinin, ... | | 著者 | Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D. | | 登録日 | 2016-06-01 | | 公開日 | 2016-12-28 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (3.387 Å) | | 主引用文献 | Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses.
Cell, 166, 2016
|
|
6TTI
 | | PKM2 in complex with Compound 6 | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, DIMETHYL SULFOXIDE, Pyruvate kinase PKM, ... | | 著者 | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | | 登録日 | 2019-12-27 | | 公開日 | 2020-01-15 | | 最終更新日 | 2024-05-22 | | 実験手法 | ELECTRON MICROSCOPY (2.5 Å) | | 主引用文献 | Fragment-based drug discovery using cryo-EM.
Drug Discov Today, 25, 2020
|
|
3L1B
 | | Complex Structure of FXR Ligand-binding domain with a tetrahydroazepinoindole compound | | 分子名称: | 1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morpholin-4-ylpropoxy)phenyl]carbonyl}-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate, Farnesoid X receptor | | 著者 | Xu, W, Lundquist, J.T. | | 登録日 | 2009-12-11 | | 公開日 | 2010-03-02 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Improvement of Physiochemical Properties of the Tetrahydroazepinoindole Series of Farnesoid X Receptor (FXR) Agonists: Beneficial Modulation of Lipids in Primates.
J.Med.Chem., 53, 2010
|
|
9FT7
 | |
5KDF
 | | Inorganic pyrophosphatase from Mycobacterium tuberculosis in complex with inhibitor 6 and inorganic pyrophosphate | | 分子名称: | CALCIUM ION, Inorganic pyrophosphatase, PYROPHOSPHATE 2-, ... | | 著者 | Pang, A.H, Garzan, A, Garneau-Tsodikova, S, Tsodikov, O.V. | | 登録日 | 2016-06-08 | | 公開日 | 2016-09-28 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Discovery of Allosteric and Selective Inhibitors of Inorganic Pyrophosphatase from Mycobacterium tuberculosis.
ACS Chem. Biol., 11, 2016
|
|
6TPJ
 | | Crystal structure of the Orexin-2 receptor in complex with suvorexant at 2.76 A resolution | | 分子名称: | AMMONIUM ION, OLEIC ACID, Orexin receptor type 2,GlgA glycogen synthase,Hypocretin receptor-2, ... | | 著者 | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | 登録日 | 2019-12-13 | | 公開日 | 2020-01-01 | | 最終更新日 | 2025-10-01 | | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | | 主引用文献 | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
|
|
6TL7
 | |
4P53
 | | ValA (2-epi-5-epi-valiolone synthase) from Streptomyces hygroscopicus subsp. jinggangensis 5008 with NAD+ and Zn2+ bound | | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Cyclase, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Kean, K.M, Codding, S.J, Karplus, P.A. | | 登録日 | 2014-03-13 | | 公開日 | 2014-07-30 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure of a sedoheptulose 7-phosphate cyclase: ValA from Streptomyces hygroscopicus.
Biochemistry, 53, 2014
|
|
4LG1
 | | Human Methyltransferase-Like Protein 21D | | 分子名称: | 1,2-ETHANEDIOL, Protein-lysine methyltransferase METTL21D, S-ADENOSYLMETHIONINE, ... | | 著者 | Dong, A, Zeng, H, Fenner, M, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Wu, H, Structural Genomics Consortium (SGC) | | 登録日 | 2013-06-27 | | 公開日 | 2013-07-17 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | The Crystal Structure of Human Methyltransferase-Like Protein 21D in Complex with SAM
To be Published
|
|
4ZWI
 | | Surface Lysine Acetylated Human Carbonic Anhydrase II in Complex with a Sulfamate-Based Inhibitor | | 分子名称: | (6R)-1-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-L-glucitol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | 著者 | Lomelino, C.L, Mahon, B.P, McKenna, M. | | 登録日 | 2015-05-19 | | 公開日 | 2015-08-26 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Observed surface lysine acetylation of human carbonic anhydrase II expressed in Escherichia coli.
Protein Sci., 24, 2015
|
|
5DR3
 | | Endothiapepsin in complex with fragment 333 | | 分子名称: | 1,2-ETHANEDIOL, 4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one, ACETATE ION, ... | | 著者 | Schiebel, J, Heine, A, Klebe, G. | | 登録日 | 2015-09-15 | | 公開日 | 2016-09-28 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | | 主引用文献 | Crystallographic Fragment Screening of an Entire Library
To Be Published
|
|
5DRY
 | | Crystal structure of Dot1L in complex with inhibitor CPD3 [N-(1-(2-chlorophenyl)-1H-indol-6-yl)-2-(2-(5-(2-chlorophenyl)-1H-tetrazol-1-yl)acetyl)hydrazinecarboxamide] | | 分子名称: | Histone-lysine N-methyltransferase, H3 lysine-79 specific, N-[1-(2-chlorophenyl)-1H-indol-6-yl]-2-{[5-(2-chlorophenyl)-1H-tetrazol-1-yl]acetyl}hydrazinecarboxamide, ... | | 著者 | Scheufler, C, Gaul, C, Be, C, Moebitz, H. | | 登録日 | 2015-09-16 | | 公開日 | 2016-06-15 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | | 主引用文献 | Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
|
|
1KJI
 | | Crystal structure of glycinamide ribonucleotide transformylase in complex with Mg-AMPPCP | | 分子名称: | 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, CHLORIDE ION, ... | | 著者 | Thoden, J.B, Firestine, S.M, Benkovic, S.J, Holden, H.M. | | 登録日 | 2001-12-04 | | 公開日 | 2002-06-28 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | PurT-encoded glycinamide ribonucleotide transformylase. Accommodation of adenosine nucleotide analogs within the active site.
J.Biol.Chem., 277, 2002
|
|
4LC3
 | |
4E15
 | |
9FSU
 | | Yeast 20S proteasome with human beta1i (1-51) in complex with epoxyketone inhibitor 16 | | 分子名称: | (2S)-N-[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | 著者 | Maurits, E, Huber, E.M, Dekker, P.M, Wang, X, Heinemeyer, W, Florea, B.I, Groll, M, Overkleeft, H.S. | | 登録日 | 2024-06-21 | | 公開日 | 2025-04-30 | | 最終更新日 | 2025-09-10 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Structure-based design of peptide epoxyketones selectively targeting the three human immunoproteasome active sites
To Be Published
|
|
6AHL
 | | Crystal Structure of HEWL in complex with Cinnamaldehyde (in the aroma form) after 5 hours under fibrillation conditions | | 分子名称: | 4-CARBOXYCINNAMIC ACID, ACETATE ION, CHLORIDE ION, ... | | 著者 | Seraj, Z, Seyedarabi, A. | | 登録日 | 2018-08-19 | | 公開日 | 2019-08-28 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Cinnamaldehyde and Phenyl Ethyl Alcohol promote the entrapment of intermediate species of HEWL, as revealed by structural, kinetics and thermal stability studies.
Sci Rep, 9, 2019
|
|
8HFX
 | | Cryo-EM structure of SARS-CoV-2 Omicron BA.1 spike protein in complex with white-tailed deer ACE2 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ... | | 著者 | Han, P, Meng, Y.M, Qi, J.X. | | 登録日 | 2022-11-13 | | 公開日 | 2023-08-30 | | 最終更新日 | 2024-11-06 | | 実験手法 | ELECTRON MICROSCOPY (2.98 Å) | | 主引用文献 | Structural basis of white-tailed deer, Odocoileus virginianus , ACE2 recognizing all the SARS-CoV-2 variants of concern with high affinity.
J.Virol., 97, 2023
|
|
6TTQ
 | | PKM2 in complex with Compound 10 | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, 1-propan-2-yl-3-pyridin-4-yl-urea, Pyruvate kinase PKM | | 著者 | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | | 登録日 | 2019-12-30 | | 公開日 | 2020-01-15 | | 最終更新日 | 2024-05-22 | | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | | 主引用文献 | Fragment-based drug discovery using cryo-EM.
Drug Discov Today, 25, 2020
|
|
3LVZ
 | | New refinement of the crystal structure of BJP-1, a subclass B3 metallo-beta-lactamase of Bradyrhizobium japonicum | | 分子名称: | Blr6230 protein, ZINC ION | | 著者 | Docquier, J.D, Benvenuti, M, Calderone, V, Stoczko, M, Rossolini, G.M, Mangani, S. | | 登録日 | 2010-02-23 | | 公開日 | 2011-01-12 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | High-resolution crystal structure of the subclass B3 metallo-beta-lactamase BJP-1: rational basis for substrate specificity and interaction with sulfonamides.
Antimicrob.Agents Chemother., 54, 2010
|
|
