3O32
 
 | | Crystal Structure of 4-Chlorocatechol Dioxygenase from Rhodococcus opacus 1CP in complex with 3,5-dichlorocatechol | | 分子名称: | (2R)-3-(PHOSPHONOOXY)-2-(TETRADECANOYLOXY)PROPYL PALMITATE, 3,5-dichlorobenzene-1,2-diol, Chlorocatechol 1,2-dioxygenase, ... | | 著者 | Ferraroni, M, Briganti, F, Kolomytseva, M, Golovleva, L. | | 登録日 | 2010-07-23 | | 公開日 | 2011-08-10 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | X-ray structures of 4-chlorocatechol 1,2-dioxygenase adducts with substituted catechols: new perspectives in the molecular basis of intradiol ring cleaving dioxygenases specificity.
J. Struct. Biol., 181, 2013
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3O4M
 | | Crystal structure of porcine pancreatic phospholipase A2 in complex with 1,2-dihydroxybenzene | | 分子名称: | CALCIUM ION, CATECHOL, Phospholipase A2, ... | | 著者 | Dileep, K.V, Tintu, I, Karthe, P, Mandal, P.K, Haridas, M, Sadasivan, C. | | 登録日 | 2010-07-27 | | 公開日 | 2010-08-25 | | 最終更新日 | 2011-11-23 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Binding to PLA(2) may contribute to the anti-inflammatory activity of catechol
Chem.Biol.Drug Des., 2011
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6P0Q
 | | Crystal Structure of Ubiquitin-like Domain of Human WDR12 | | 分子名称: | 1,2-ETHANEDIOL, Ribosome biogenesis protein WDR12 | | 著者 | Halabelian, L, Dong, A, Zeng, H, Li, Y, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | 登録日 | 2019-05-17 | | 公開日 | 2019-05-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Crystal Structure of Ubiquitin-like Domain of Human WDR12
to be published
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6PDM
 | | Crystal structure of Human Protein Arginine Methyltransferase 9 (PRMT9) | | 分子名称: | Protein arginine N-methyltransferase 9, UNKNOWN ATOM OR ION | | 著者 | Halabelian, L, Tempel, W, Zeng, H, Li, Y, Seitova, A, Hutchinson, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | 登録日 | 2019-06-19 | | 公開日 | 2019-07-31 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Crystal structure of Human Protein Arginine Methyltransferase 9 (PRMT9)
To Be Published
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6PBG
 | | Crystal structure of WD-repeat domain of human coatomer subunit Alpha (COPA) | | 分子名称: | Coatomer subunit alpha, L(+)-TARTARIC ACID, UNKNOWN ATOM OR ION | | 著者 | Halabelian, L, Zeng, H, Dong, A, Loppnau, P, Seitova, A, Hutchinson, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | 登録日 | 2019-06-13 | | 公開日 | 2019-06-26 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Crystal structure of W repeat domain of human coatomer subunit Alpha (COPA)
to be published
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6P0R
 | | Methyltransferase domain of human suppressor of variegation 3-9 homolog 2 (SUV39H2) in complex with OTS186935 inhibitor | | 分子名称: | (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(pyridin-4-yl)methyl]pyrrolidin-3-amine, Histone-lysine N-methyltransferase SUV39H2, UNKNOWN ATOM OR ION, ... | | 著者 | Halabelian, L, Dong, A, Zeng, H, Loppnau, P, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC) | | 登録日 | 2019-05-17 | | 公開日 | 2019-05-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Methyltransferase domain of human suppressor of variegation 3-9 homolog 2 (SUV39H2) in complex with OTS186935 inhibitor
to be published
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6YH6
 | | Crystal structure of chimeric carbonic anhydrase XII with 2-(Cyclooctylamino)-3,5,6-trifluorobenzenesulfonamide | | 分子名称: | 2-(Cyclooctylamino)-3,5,6-trifluorobenzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | 著者 | Smirnov, A, Manakova, E, Grazulis, S. | | 登録日 | 2020-03-28 | | 公開日 | 2021-04-07 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Switching the Inhibitor-Enzyme Recognition Profile via Chimeric Carbonic Anhydrase XII.
Chemistryopen, 10, 2021
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6YH8
 | | Crystal structure of chimeric carbonic anhydrase XII with 2-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-3,5,6-trifluorobenzenesulfonamide | | 分子名称: | 2-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-3,5,6-trifluorobenzenesulfonamide, BICINE, Carbonic anhydrase 2, ... | | 著者 | Smirnov, A, Manakova, E, Grazulis, S. | | 登録日 | 2020-03-28 | | 公開日 | 2021-04-07 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Switching the Inhibitor-Enzyme Recognition Profile via Chimeric Carbonic Anhydrase XII.
Chemistryopen, 10, 2021
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6DIE
 | | Crystal structure of Tdp1 catalytic domain in complex with Zenobia fragment benzene-1,2,4-tricarboxylic acid from single soak | | 分子名称: | 1,2-ETHANEDIOL, Tdp1 catalytic domain (residues 149-609), benzene-1,2,4-tricarboxylic acid | | 著者 | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | 登録日 | 2018-05-23 | | 公開日 | 2019-05-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening.
Nucleic Acids Res., 47, 2019
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7POT
 | | PI3 kinase delta in complex with N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxypyridin-3-yl]benzenesulfonamide | | 分子名称: | N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-pyridin-3-yl]benzenesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | 著者 | Rowland, P, Convery, M. | | 登録日 | 2021-09-09 | | 公開日 | 2021-09-29 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.391 Å) | | 主引用文献 | Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode.
J.Med.Chem., 64, 2021
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5LLA
 | | Crystal structure of human carbonic anhydrase isozyme XIII with 4-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide | | 分子名称: | 1,2-ETHANEDIOL, 4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide, CITRIC ACID, ... | | 著者 | Smirnov, A, Manakova, E, Grazulis, S. | | 登録日 | 2016-07-27 | | 公開日 | 2017-08-16 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Combinatorial Design of Isoform-Selective N-Alkylated Benzimidazole-Based Inhibitors of Carbonic Anhydrases
Chemistryselect, 2017
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4U67
 | | Crystal structure of the large ribosomal subunit (50S) of Deinococcus radiodurans containing a three residue insertion in L22 | | 分子名称: | 23s RNA, 50S ribosomal protein L13, 50S ribosomal protein L14, ... | | 著者 | Wekselman, I, Zimmerman, E, Rozenberg, H, Bashan, A, Yonath, A. | | 登録日 | 2014-07-28 | | 公開日 | 2015-08-05 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (3.65 Å) | | 主引用文献 | The Ribosomal Protein uL22 Modulates the Shape of the Protein Exit Tunnel.
Structure, 25, 2017
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6HQX
 | | Human Carbonic Anhydrase II in complex with 4-Ethylbenzenesulfonamide | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-ethylbenzenesulfonamide, Carbonic anhydrase 2, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-09-25 | | 公開日 | 2019-10-09 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.097 Å) | | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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7AF0
 | | Structure of SARS-CoV-2 Main Protease bound to Ipidacrine. | | 分子名称: | 2,3,5,6,7,8-hexahydro-1~{H}-cyclopenta[b]quinolin-9-amine, 3C-like proteinase, CHLORIDE ION, ... | | 著者 | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-09-18 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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2OTY
 | | 1,2-dichlorobenzene in complex with T4 Lysozyme L99A | | 分子名称: | 1,2-DICHLOROBENZENE, BETA-MERCAPTOETHANOL, Lysozyme, ... | | 著者 | Graves, A.P, Shoichet, B.K. | | 登録日 | 2007-02-09 | | 公開日 | 2007-08-07 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | Predicting absolute ligand binding free energies to a simple model site.
J.Mol.Biol., 371, 2007
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1L2J
 | | Human Estrogen Receptor beta Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol | | 分子名称: | (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL, ESTROGEN RECEPTOR BETA | | 著者 | Shiau, A.K, Barstad, D, Radek, J.T, Meyers, M.J, Nettles, K.W, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Agard, D.A, Greene, G.L. | | 登録日 | 2002-02-21 | | 公開日 | 2002-05-01 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | | 主引用文献 | Structural characterization of a subtype-selective ligand reveals a novel mode of estrogen receptor antagonism.
Nat.Struct.Biol., 9, 2002
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4UU9
 | | Crystal structure of the human c5a in complex with MEDI7814 a neutralising antibody | | 分子名称: | COMPLEMENT C5, MEDI7814, SULFATE ION | | 著者 | Colley, C, Sridharan, S, Dobson, C, Popovic, B, Debreczeni, J.E, Hargreaves, D, Edwards, B, Brennan, J, England, L, Fung, S, An Eghobamien, L, Sivars, U, Woods, R, Flavell, L, Renshaw, G.J, Wickson, K, Wilkinson, T, Davies, R, Bonnell, J, Warrener, P, Howes, R, Vaughan, T. | | 登録日 | 2014-07-25 | | 公開日 | 2015-08-12 | | 最終更新日 | 2019-02-27 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | Structure and characterization of a high affinity C5a monoclonal antibody that blocks binding to C5aR1 and C5aR2 receptors.
MAbs, 10, 2018
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4UZY
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4WCE
 | | The crystal structure of the large ribosomal subunit of Staphylococcus aureus | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 23S rRNA, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | 著者 | Eyal, Z, Matzov, D, Krupkin, M, Wekselman, I, Zimmerman, E, Rozenberg, H, Bashan, A, Yonath, A. | | 登録日 | 2014-09-04 | | 公開日 | 2015-10-21 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (3.526 Å) | | 主引用文献 | Structural insights into species-specific features of the ribosome from the pathogen Staphylococcus aureus.
Proc.Natl.Acad.Sci.USA, 112, 2015
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6YNQ
 | | Structure of SARS-CoV-2 Main Protease bound to 2-Methyl-1-tetralone. | | 分子名称: | (2~{S})-2-methyl-3,4-dihydro-2~{H}-naphthalen-1-one, 3C-like proteinase, CHLORIDE ION, ... | | 著者 | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-04-14 | | 公開日 | 2020-04-29 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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4V0L
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8CFR
 | | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment G03 | | 分子名称: | 3-ethoxybenzene-1-carboximidamide, ADENINE, Adenosylhomocysteinase, ... | | 著者 | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | | 登録日 | 2023-02-03 | | 公開日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry G03
To be published
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5JZB
 | | Crystal structure of HsaD bound to 3,5-dichlorobenzene sulphonamide | | 分子名称: | 3,5-dichlorobenzene-1-sulfonamide, 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, PHOSPHATE ION | | 著者 | Ryan, A, Polycarpou, E, Lack, N.A, Evangelopoulos, D, Sieg, C, Halman, A, Bhakta, S, Sinclair, A, Eleftheriadou, O, McHugh, T.D, Keany, S, Lowe, E, Ballet, R, Abihammad, A, Ciulli, A, Sim, E. | | 登録日 | 2016-05-16 | | 公開日 | 2017-04-05 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.102 Å) | | 主引用文献 | Investigation of the mycobacterial enzyme HsaD as a potential novel target for anti-tubercular agents using a fragment-based drug design approach.
Br. J. Pharmacol., 174, 2017
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4V0K
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4UZZ
 | | Crystal structure of the TtIFT52-46 complex | | 分子名称: | INTRAFLAGELLAR TRANSPORT COMPLEX B PROTEIN 46 CARBOXY-TERMINAL PROTEIN, INTRAFLAGELLAR TRANSPORTER-LIKE PROTEIN | | 著者 | Braeuer, P, Taschner, M, Lorentzen, E. | | 登録日 | 2014-09-09 | | 公開日 | 2014-11-05 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.318 Å) | | 主引用文献 | Crystal Structures of Ift70/52 and Ift52/46 Provide Insight Into Intraflagellar Transport B Core Complex Assembly.
J.Cell Biol., 207, 2014
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