6P5P
 
 | | Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent | | 分子名称: | 2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one, Rho-associated protein kinase 2 | | 著者 | Hoffman, I.D, Skene, R.J. | | 登録日 | 2019-05-30 | | 公開日 | 2020-01-15 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | | 主引用文献 | Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 Inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Antitumor Agent.
J.Med.Chem., 63, 2020
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6XX3
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6XX9
 | | Arabidopsis thaliana Casein Kinase 2 (CK2) alpha-1 crystal form III | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Casein kinase II subunit alpha-1, SULFATE ION | | 著者 | Demulder, M, De Veylder, L, Loris, R. | | 登録日 | 2020-01-27 | | 公開日 | 2020-04-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | Crystal structure of Arabidopsis thaliana casein kinase 2 alpha 1.
Acta Crystallogr.,Sect.F, 76, 2020
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5XHJ
 | | Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-L-Tryptophan | | 分子名称: | 5-cyclohexylpentanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Suzuki, K, Shoji, O, Stanfield, J.K, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y. | | 登録日 | 2017-04-21 | | 公開日 | 2017-12-06 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Control of stereoselectivity of benzylic hydroxylation catalysed by wild-type cytochrome P450BM3 using decoy molecules
CATALYSIS SCIENCE AND TECHNOLOGY, 7, 2017
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6P5M
 | | Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent | | 分子名称: | 6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one, Rho-associated protein kinase 2 | | 著者 | Hoffman, I.D, Skene, R.J. | | 登録日 | 2019-05-30 | | 公開日 | 2020-01-15 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 Inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Antitumor Agent.
J.Med.Chem., 63, 2020
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6XUW
 | | Human myelin protein P2 mutant L27D | | 分子名称: | CHLORIDE ION, Myelin P2 protein, PALMITIC ACID | | 著者 | Ruskamo, S, Lehtimaki, M, Kursula, P. | | 登録日 | 2020-01-21 | | 公開日 | 2020-04-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | Cryo-EM, X-ray diffraction, and atomistic simulations reveal determinants for the formation of a supramolecular myelin-like proteolipid lattice.
J.Biol.Chem., 295, 2020
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5XR6
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6P8W
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6PGW
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6PJE
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-43 | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | | 著者 | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | 登録日 | 2019-06-28 | | 公開日 | 2020-07-01 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.922 Å) | | 主引用文献 | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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6PJO
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-42 | | 分子名称: | Protease NL4-3, SULFATE ION, methyl [(1S)-1-cyclopentyl-2-({(2S,4S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate | | 著者 | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | 登録日 | 2019-06-28 | | 公開日 | 2020-07-01 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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5XVU
 | | Crystal structure of the protein kinase CK2 catalytic domain from Plasmodium falciparum bound to ATP | | 分子名称: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ... | | 著者 | El Sahili, A, Lescar, J, Ruiz-Carrillo, D, Lin, J.Q. | | 登録日 | 2017-06-28 | | 公開日 | 2017-07-12 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | The protein kinase CK2 catalytic domain from Plasmodium falciparum: crystal structure, tyrosine kinase activity and inhibition.
Sci Rep, 8, 2018
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5XV7
 | | SRPK1 in complex with Alectinib | | 分子名称: | 1,2-ETHANEDIOL, 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile, serine-arginine (SR) protein kinase 1 | | 著者 | Zeng, C, Ngo, J.C.K. | | 登録日 | 2017-06-26 | | 公開日 | 2018-03-14 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | SRPKIN-1: A Covalent SRPK1/2 Inhibitor that Potently Converts VEGF from Pro-angiogenic to Anti-angiogenic Isoform
Cell Chem Biol, 25, 2018
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6XVQ
 | | Human myelin protein P2 mutant K31Q | | 分子名称: | CITRIC ACID, Myelin P2 protein, PALMITIC ACID | | 著者 | Ruskamo, S, Lehtimaki, M, Kursula, P. | | 登録日 | 2020-01-22 | | 公開日 | 2020-04-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Cryo-EM, X-ray diffraction, and atomistic simulations reveal determinants for the formation of a supramolecular myelin-like proteolipid lattice.
J.Biol.Chem., 295, 2020
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5XW1
 | | Crystal Structure of Porcine pancreatic trypsin with tripeptide inhibitor, PRN, at pH10 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, Acetylated-Pro-Arg-Asn Inhibitor, CALCIUM ION, ... | | 著者 | Saikhedkar, N.S, Bhoite, A.S, Giri, A.P, Kulkarni, K.A. | | 登録日 | 2017-06-28 | | 公開日 | 2018-07-04 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Reactive centre loop peptides devoid of potato protease inhibitor-II protein scaffold inhibit serine proteases
To Be Published
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5XW8
 | | Crystal Structure of Porcine pancreatic trypsin with tripeptide inhibitor, PRN, at pH 7 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, Acetylated-Pro-Arg-Asn Inhibitor, CALCIUM ION, ... | | 著者 | Saikhedkar, N.S, Bhoite, A.S, Giri, A.P, Kulkarni, K.A. | | 登録日 | 2017-06-29 | | 公開日 | 2018-03-28 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.002 Å) | | 主引用文献 | Tripeptides derived from reactive centre loop of potato type II protease inhibitors preferentially inhibit midgut proteases of Helicoverpa armigera.
Insect Biochem. Mol. Biol., 95, 2018
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6XVY
 | | Human myelin protein P2 mutant R88Q | | 分子名称: | CHLORIDE ION, CITRIC ACID, Myelin P2 protein, ... | | 著者 | Ruskamo, S, Lehtimaki, M, Kursula, P. | | 登録日 | 2020-01-22 | | 公開日 | 2020-04-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Cryo-EM, X-ray diffraction, and atomistic simulations reveal determinants for the formation of a supramolecular myelin-like proteolipid lattice.
J.Biol.Chem., 295, 2020
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6PB3
 | | Structure of Rhizobiales Trip13 | | 分子名称: | Rhizobiales Sp. Pch2, SULFATE ION | | 著者 | Ye, Q, Corbett, K.D. | | 登録日 | 2019-06-12 | | 公開日 | 2019-12-25 | | 最終更新日 | 2020-03-04 | | 実験手法 | X-RAY DIFFRACTION (2.048 Å) | | 主引用文献 | HORMA Domain Proteins and a Trip13-like ATPase Regulate Bacterial cGAS-like Enzymes to Mediate Bacteriophage Immunity.
Mol.Cell, 77, 2020
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5XX3
 | | A BPTI-[5,55] variant with C14GA38G mutations | | 分子名称: | Pancreatic trypsin inhibitor, SULFATE ION | | 著者 | Islam, M.M. | | 登録日 | 2017-07-01 | | 公開日 | 2018-07-04 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | Hydrophobic surface residues can stabilize a protein through improved water-protein interactions.
Febs J., 2019
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5XX8
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6XX4
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6PDN
 | | Human PIM1 bound to benzothiophene inhibitor 292 | | 分子名称: | 4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxylic acid, GLYCEROL, Serine/threonine-protein kinase pim-1, ... | | 著者 | Godoi, P.H.C, Santiago, A.S, Fala, A.M, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC) | | 登録日 | 2019-06-19 | | 公開日 | 2019-07-24 | | 最終更新日 | 2020-01-01 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Human PIM1
To Be Published
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6PDO
 | | Human PIM1 bound to benzothiophene inhibitor 354 | | 分子名称: | 4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxamide, Peptide, Serine/threonine-protein kinase pim-1 | | 著者 | Godoi, P.H.C, Santiago, A.S, Fala, A.M, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC) | | 登録日 | 2019-06-19 | | 公開日 | 2019-07-24 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Human PIM1
To Be Published
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6PE9
 | | Crystal Structure of CD40 complexed to FAB516 | | 分子名称: | FAB Heavy chain, FAB Light chain, SULFATE ION, ... | | 著者 | Argiriadi, M.A. | | 登録日 | 2019-06-20 | | 公開日 | 2019-08-14 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.13 Å) | | 主引用文献 | CD40/anti-CD40 antibody complexes which illustrate agonist and antagonist structural switches.
BMC Mol Cell Biol, 20, 2019
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6Y4W
 | | Crystal structure of p38 in complex with SR69 | | 分子名称: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | 著者 | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-02-23 | | 公開日 | 2020-03-04 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
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