4OTD
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![BU of 4otd by Molmil](/molmil-images/mine/4otd) | Crystal Structure of PRK1 Catalytic Domain | 分子名称: | Serine/threonine-protein kinase N1 | 著者 | Chamberlain, P.P, Delker, S, Pagarigan, B, Mahmoudi, A, Jackson, P, Abbassian, M, Muir, J, Raheja, N, Cathers, B. | 登録日 | 2014-02-13 | 公開日 | 2014-08-27 | 最終更新日 | 2018-01-24 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Crystal Structures of PRK1 in Complex with the Clinical Compounds Lestaurtinib and Tofacitinib Reveal Ligand Induced Conformational Changes. Plos One, 9, 2014
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2WG0
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![BU of 2wg0 by Molmil](/molmil-images/mine/2wg0) | AGED CONJUGATE OF TORPEDO CALIFORNICA ACETYLCHOLINESTERASE WITH SOMAN (OBTAINED BY IN CRYSTALLO AGING) | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Sanson, B, Nachon, F, Colletier, J.P, Froment, M.T, Toker, L, Greenblatt, H.M, Sussman, J.L, Ashani, Y, Masson, P, Silman, I, Weik, M. | 登録日 | 2009-04-15 | 公開日 | 2009-08-11 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Crystallographic Snapshots of Nonaged and Aged Conjugates of Soman with Acetylcholinesterase, and of a Ternary Complex of the Aged Conjugate with Pralidoxime. J.Med.Chem., 52, 2009
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6H9I
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4IXR
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![BU of 4ixr by Molmil](/molmil-images/mine/4ixr) | RT fs X-ray diffraction of Photosystem II, first illuminated state | 分子名称: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | 著者 | Kern, J, Alonso-Mori, R, Tran, R, Hattne, J, Gildea, R.J, Echols, N, Gloeckner, C, Hellmich, J, Laksmono, H, Sierra, R.G, Lassalle-Kaiser, B, Koroidov, S, Lampe, A, Han, G, Gul, S, DiFiore, D, Milathianaki, D, Fry, A.R, Miahnahri, A, Schafer, D.W, Messerschmidt, M, Seibert, M.M, Koglin, J.E, Sokaras, D, Weng, T.-C, Sellberg, J, Latimer, M.J, Grosse-Kunstleve, R.W, Zwart, P.H, White, W.E, Glatzel, P, Adams, P.D, Bogan, M.J, Williams, G.J, Boutet, S, Messinger, J, Zouni, A, Sauter, N.K, Yachandra, V.K, Bergmann, U, Yano, J. | 登録日 | 2013-01-27 | 公開日 | 2013-02-20 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (5.9 Å) | 主引用文献 | Simultaneous femtosecond X-ray spectroscopy and diffraction of photosystem II at room temperature. Science, 340, 2013
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6TAC
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![BU of 6tac by Molmil](/molmil-images/mine/6tac) | Human NAMPT deletion mutant in complex with nicotinamide mononucleotide, pyrophosphate, and Mg2+ | 分子名称: | BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | 著者 | Houry, D, Raasakka, A, Kursula, P, Ziegler, M. | 登録日 | 2019-10-29 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Identification of structural determinants of NAMPT activity and substrate selectivity To Be Published
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6C28
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![BU of 6c28 by Molmil](/molmil-images/mine/6c28) | Transcriptional repressor, CouR, bound to p-coumaroyl-CoA | 分子名称: | Transcriptional regulator, MarR family, p-coumaroyl-CoA | 著者 | Cogan, D.P, Nair, S.K. | 登録日 | 2018-01-07 | 公開日 | 2018-05-30 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | Structural basis of transcriptional regulation by CouR, a repressor of coumarate catabolism, inRhodopseudomonas palustris. J. Biol. Chem., 293, 2018
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8DTW
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![BU of 8dtw by Molmil](/molmil-images/mine/8dtw) | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023036 | 分子名称: | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MAGNESIUM ION, ... | 著者 | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | 登録日 | 2022-07-26 | 公開日 | 2022-09-21 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | 主引用文献 | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
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8E4S
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![BU of 8e4s by Molmil](/molmil-images/mine/8e4s) | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023034 | 分子名称: | 5-hydroxy-6-oxo-N-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)phenyl]methyl}-3,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | 著者 | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | 登録日 | 2022-08-18 | 公開日 | 2022-09-21 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
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6HDF
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![BU of 6hdf by Molmil](/molmil-images/mine/6hdf) | D170N variant of beta-phosphoglucomutase from Lactococcus lactis in an open conformer to 1.4 A. | 分子名称: | 1,2-ETHANEDIOL, Beta-phosphoglucomutase, SODIUM ION | 著者 | Wood, H.P, Robertson, A.J, Bisson, C, Waltho, J.P. | 登録日 | 2018-08-17 | 公開日 | 2020-08-26 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Transition state of phospho-enzyme hydrolysis in beta-phosphoglucomutase. To Be Published
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8DQS
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![BU of 8dqs by Molmil](/molmil-images/mine/8dqs) | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023032 | 分子名称: | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[4-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | 著者 | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | 登録日 | 2022-07-19 | 公開日 | 2022-09-14 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023032 To Be Published
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6YUG
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![BU of 6yug by Molmil](/molmil-images/mine/6yug) | Crystal structure of C. parvum GNA1 in complex with acetyl-CoA and glucose 6P. | 分子名称: | 6-O-phosphono-alpha-D-glucopyranose, ACETYL COENZYME *A, Diamine acetyltransferase | 著者 | Chi, J, Cova, M, de las Rivas, M, Medina, A, Borges, R, Leivar, P, Planas, A, Uson, I, Hurtado-Guerrero, R, Izquierdo, L. | 登録日 | 2020-04-27 | 公開日 | 2020-09-30 | 最終更新日 | 2020-11-04 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Plasmodium falciparum Apicomplexan-Specific Glucosamine-6-Phosphate N -Acetyltransferase Is Key for Amino Sugar Metabolism and Asexual Blood Stage Development. Mbio, 11, 2020
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1IUV
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![BU of 1iuv by Molmil](/molmil-images/mine/1iuv) | P-HYDROXYBENZOATE HYDROXYLASE COMPLEXED WITH 4-4-HYDROXYBENZOATE AT PH 5.0 | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE, P-HYDROXYBENZOIC ACID | 著者 | Gatti, D.L, Entsch, B, Ballou, D.P, Ludwig, M.L. | 登録日 | 1995-11-22 | 公開日 | 1996-06-20 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | pH-dependent structural changes in the active site of p-hydroxybenzoate hydroxylase point to the importance of proton and water movements during catalysis. Biochemistry, 35, 1996
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8E1Q
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![BU of 8e1q by Molmil](/molmil-images/mine/8e1q) | The crystal structure of the I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023044 | 分子名称: | 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | 著者 | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | 登録日 | 2022-08-11 | 公開日 | 2022-09-14 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | The crystal structure of the I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023044 To Be Published
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7SIM
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![BU of 7sim by Molmil](/molmil-images/mine/7sim) | Structure of positive allosteric modulator-free active human calcium-sensing receptor | 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, CALCIUM ION, ... | 著者 | Park, J, Zuo, H, Frangaj, A, Fu, Z, Yen, L.Y, Zhang, Z, Mosyak, L, Slavkovich, V.N, Liu, J, Ray, K.M, Cao, B, Vallese, F, Geng, Y, Chen, S, Grassucci, R, Dandey, V.P, Tan, Y.Z, Eng, E, Lee, Y, Kloss, B, Liu, Z, Hendrickson, W.A, Potter, C.S, Carragher, B, Graziano, J, Conigrave, A.D, Frank, J, Clarke, O.B, Fan, Q.R. | 登録日 | 2021-10-14 | 公開日 | 2022-01-19 | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | 主引用文献 | Symmetric activation and modulation of the human calcium-sensing receptor. Proc.Natl.Acad.Sci.USA, 118, 2021
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8E21
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![BU of 8e21 by Molmil](/molmil-images/mine/8e21) | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023034 | 分子名称: | 5-hydroxy-6-oxo-N-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)phenyl]methyl}-3,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | 著者 | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | 登録日 | 2022-08-12 | 公開日 | 2022-09-14 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | 主引用文献 | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023034 To Be Published
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8E65
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![BU of 8e65 by Molmil](/molmil-images/mine/8e65) | Crystal structure of SARS-CoV-2 3CL protease in complex with a p-chlorodimethyl oxybenzene inhibitor | 分子名称: | (1S,2S)-2-[(N-{[2-(4-chlorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | 著者 | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | 登録日 | 2022-08-22 | 公開日 | 2022-09-14 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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6ZGZ
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![BU of 6zgz by Molmil](/molmil-images/mine/6zgz) | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | 分子名称: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, beta-D-galactopyranose, ... | 著者 | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | 登録日 | 2020-06-20 | 公開日 | 2020-07-29 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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7V14
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![BU of 7v14 by Molmil](/molmil-images/mine/7v14) | Factor XIa in Complex with Compound 2h | 分子名称: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole, CITRIC ACID, Coagulation factor XIa light chain | 著者 | Shaffer, P.L, Cedervall, P, Milligan, C.M. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.697 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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6FWZ
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![BU of 6fwz by Molmil](/molmil-images/mine/6fwz) | Crystal structure of human UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase (DPAGT1) (V264G mutant) in complex with UDP-GlcNAc | 分子名称: | (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADEC-8-ENOATE, MAGNESIUM ION, UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, ... | 著者 | Pike, A.C.W, Dong, Y.Y, Chu, A, Tessitore, A, Goubin, S, Dong, L, Mukhopadhyay, S, Mahajan, P, Chalk, R, Berridge, G, Wang, D, Kupinska, K, Belaya, K, Beeson, D, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC) | 登録日 | 2018-03-07 | 公開日 | 2018-07-25 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Structures of DPAGT1 Explain Glycosylation Disease Mechanisms and Advance TB Antibiotic Design. Cell, 175, 2018
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1O44
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![BU of 1o44 by Molmil](/molmil-images/mine/1o44) | Crystal structure of sh2 in complex with ru85052 | 分子名称: | 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXY-PHENYL}-MALONIC ACID, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC | 著者 | Lange, G, Loenze, P, Liesum, A. | 登録日 | 2003-06-15 | 公開日 | 2004-02-17 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Requirements for specific binding of low affinity inhibitor fragments to the SH2 domain of (pp60)Src are identical to those for high affinity binding of full length inhibitors. J.Med.Chem., 46, 2003
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6TJY
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![BU of 6tjy by Molmil](/molmil-images/mine/6tjy) | Crystal structure of haemagglutinin from (A/seal/Germany/1/2014) seal H10N7 influenza virus | 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, CALCIUM ION, ... | 著者 | Zhang, J, Xiong, X, Purkiss, A, Walker, P, Gamblin, S, Skehel, J.J. | 登録日 | 2019-11-27 | 公開日 | 2020-10-21 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.82 Å) | 主引用文献 | Hemagglutinin Traits Determine Transmission of Avian A/H10N7 Influenza Virus between Mammals. Cell Host Microbe, 28, 2020
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7V17
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![BU of 7v17 by Molmil](/molmil-images/mine/7v17) | Factor XIa in Complex with Compound 2k | 分子名称: | 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | 著者 | Shaffer, P.L, Milligan, C.M, Cedervall, P. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.522 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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8EDZ
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![BU of 8edz by Molmil](/molmil-images/mine/8edz) | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ000986319 | 分子名称: | Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, Polymerase acidic protein, ... | 著者 | Cuypers, M.G, Slavish, J.P, Jayaraman, S, Rankovic, Z, White, S.W. | 登録日 | 2022-09-06 | 公開日 | 2022-10-05 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ000986319 To Be Published
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8J8Z
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![BU of 8j8z by Molmil](/molmil-images/mine/8j8z) | Structure of beta-arrestin1 in complex with D6Rpp | 分子名称: | Atypical chemokine receptor 2, Beta-arrestin-1, Fab30 Heavy Chain, ... | 著者 | Maharana, J, Sarma, P, Yadav, M.K, Chami, M, Banerjee, R, Shukla, A.K. | 登録日 | 2023-05-02 | 公開日 | 2023-12-27 | 最終更新日 | 2024-01-17 | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | 主引用文献 | Molecular insights into atypical modes of beta-arrestin interaction with seven transmembrane receptors. Science, 383, 2024
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7V13
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![BU of 7v13 by Molmil](/molmil-images/mine/7v13) | Factor XIa in Complex with Compound 2g | 分子名称: | 3-chloranyl-4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-5-fluoranyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | 著者 | Shaffer, P.L, Milligan, C.M, Cedervall, P. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.589 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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