5V3Q
 
 | | Human GSTO1-1 complexed with ML175 | | 分子名称: | Glutathione S-transferase omega-1, N-{3-[(2-chloro-acetyl)-(4-nitro-phenyl)-amino]-propyl}-2,2,2-trifluoro-acetamide, SULFATE ION | | 著者 | Oakley, A.J. | | 登録日 | 2017-03-07 | | 公開日 | 2017-12-20 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | GSTO1-1 plays a pro-inflammatory role in models of inflammation, colitis and obesity.
Sci Rep, 7, 2017
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6W5H
 | | 1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5d | | 分子名称: | 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate, 3C-LIKE PROTEASE | | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | | 登録日 | 2020-03-13 | | 公開日 | 2020-09-30 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 63, 2020
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5V6F
 | | Crystal Structure of the Second beta-Prism Domain of RbmC from V. cholerae bound to Mannotriose | | 分子名称: | Hemolysin-related protein, SULFATE ION, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose | | 著者 | De, S, Kaus, K, Sinclair, S, Case, B.C, Olson, R. | | 登録日 | 2017-03-16 | | 公開日 | 2018-01-17 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structural basis of mammalian glycan targeting by Vibrio cholerae cytolysin and biofilm proteins.
PLoS Pathog., 14, 2018
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5G43
 | | Ligand complex of RORg LBD | | 分子名称: | 2-(1-PIPERIDINYL)-1,3-THIAZOL-4-AMINE, NUCLEAR RECEPTOR ROR-GAMMA, RORG | | 著者 | Xue, Y, Guo, H, Hillertz, P. | | 登録日 | 2016-05-04 | | 公開日 | 2016-08-03 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | | 主引用文献 | Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments.
Chemmedchem, 11, 2016
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5GU3
 | | Crystal structure of Au(E).CL-apo-E45C/R52C-rHLFr | | 分子名称: | 1,2-ETHANEDIOL, CADMIUM ION, Ferritin light chain, ... | | 著者 | Maity, B, Abe, S, Ueno, T. | | 登録日 | 2016-08-24 | | 公開日 | 2017-03-29 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Observation of gold sub-nanocluster nucleation within a crystalline protein cage
Nat Commun, 8, 2017
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7BJ3
 | | ScpA from Streptococcus pyogenes, S512A active site mutant | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, C5a peptidase, CALCIUM ION, ... | | 著者 | Kagawa, T.F, O'Connell, M.R, Cooney, J.C. | | 登録日 | 2021-01-13 | | 公開日 | 2021-05-12 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Enzyme kinetic and binding studies identify determinants of specificity for the immunomodulatory enzyme ScpA, a C5a inactivating bacterial protease.
Comput Struct Biotechnol J, 19, 2021
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5FDU
 | | Crystal structure of the Metalnikowin I antimicrobial peptide bound to the Thermus thermophilus 70S ribosome | | 分子名称: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | 著者 | Seefeldt, A.C, Graf, M, Perebaskine, N, Nguyen, F, Arenz, S, Mardirossian, M, Scocchi, M, Wilson, D.N, Innis, C.A. | | 登録日 | 2015-12-16 | | 公開日 | 2016-01-27 | | 最終更新日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structure of the mammalian antimicrobial peptide Bac7(1-16) bound within the exit tunnel of a bacterial ribosome.
Nucleic Acids Res., 44, 2016
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5T9U
 | | Discovery of a Potent Cyclophilin Inhibitor (Compound 3) based on Structural Simplification of Sanglifehrin A | | 分子名称: | 3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone, Peptidyl-prolyl cis-trans isomerase A | | 著者 | Appleby, T.C, Steadman, V, Pettit, S, Schmitz, U, Mackman, R.L, Schultz, B. | | 登録日 | 2016-09-09 | | 公開日 | 2017-01-25 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.301 Å) | | 主引用文献 | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A.
J. Med. Chem., 60, 2017
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5SWO
 | | Crystal Structure of PI3Kalpha in complex with fragments 4 and 19 | | 分子名称: | 2-methyl-5-nitro-1H-indole, 4-methyl-3-nitropyridin-2-amine, CHLORIDE ION, ... | | 著者 | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | | 登録日 | 2016-08-08 | | 公開日 | 2017-02-15 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | | 主引用文献 | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5FMG
 | | Structure and function based design of Plasmodium-selective proteasome inhibitors | | 分子名称: | (2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide, BETA3 PROTEASOME SUBUNIT, PUTATIVE, ... | | 著者 | Li, H, O'Donoghue, A.J, van der Linden, W.A, Xie, S.C, Yoo, E, Foe, I.T, Tilley, L, Craik, C.S, da Fonseca, P.C.A, Bogyo, M. | | 登録日 | 2015-11-04 | | 公開日 | 2016-03-02 | | 最終更新日 | 2017-08-23 | | 実験手法 | ELECTRON MICROSCOPY (3.6 Å) | | 主引用文献 | Structure and Function Based Design of Plasmodium-Selective Proteasome Inhibitors
Nature, 530, 2016
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5T9Z
 | | Discovery of a Potent Cyclophilin Inhibitor (Compound 6) based on Structural Simplification of Sanglifehrin A | | 分子名称: | 11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | | 著者 | Appleby, T.C, Steadman, V, Pettit, S, Schmitz, U, Mackman, R.L, Schultz, B. | | 登録日 | 2016-09-09 | | 公開日 | 2017-01-25 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A.
J. Med. Chem., 60, 2017
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4J93
 | | Crystal Structure of the N-Terminal Domain of HIV-1 Capsid in Complex With Inhibitor BI-1 | | 分子名称: | (4S)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one, 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid, Gag protein | | 著者 | Lemke, C.T. | | 登録日 | 2013-02-15 | | 公開日 | 2013-07-10 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Discovery of Novel Small-Molecule HIV-1 Replication Inhibitors That Stabilize Capsid Complexes.
Antimicrob.Agents Chemother., 57, 2013
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6ZOS
 | | Oestrogen receptor ligand binding domain in complex with compound 18 | | 分子名称: | 6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine, Estrogen receptor | | 著者 | Breed, J. | | 登録日 | 2020-07-07 | | 公開日 | 2021-01-20 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020
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5SWG
 | | Crystal Structure of PI3Kalpha in complex with fragments 5 and 21 | | 分子名称: | 1H-benzimidazol-2-amine, CATECHOL, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | 著者 | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | | 登録日 | 2016-08-08 | | 公開日 | 2017-02-15 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (3.11 Å) | | 主引用文献 | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5F7M
 | | Blood group antigen binding adhesin BabA of Helicobacter pylori strain 17875 in complex with blood group H Lewis b hexasaccharide | | 分子名称: | Adhesin binding fucosylated histo-blood group antigen, Nanobody Nb-ER19, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-[alpha-L-fucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | | 著者 | Moonens, K, Gideonsson, P, Subedi, S, Romao, E, Oscarson, S, Muyldermans, S, Boren, T, Remaut, H. | | 登録日 | 2015-12-08 | | 公開日 | 2016-01-20 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.72 Å) | | 主引用文献 | Structural Insights into Polymorphic ABO Glycan Binding by Helicobacter pylori.
Cell Host Microbe, 19, 2016
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4JDD
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6VKC
 | | Crystal Structure of Inhibitor JNJ-36811054 in Complex with Prefusion RSV F Glycoprotein | | 分子名称: | 3-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-cyclopropyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one, CHLORIDE ION, D(-)-TARTARIC ACID, ... | | 著者 | McLellan, J.S. | | 登録日 | 2020-01-20 | | 公開日 | 2020-05-27 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Discovery of 3-({5-Chloro-1-[3-(methylsulfonyl)propyl]-1H-indol-2-yl}methyl)-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one (JNJ-53718678), a Potent and Orally Bioavailable Fusion Inhibitor of Respiratory Syncytial Virus.
J.Med.Chem., 63, 2020
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5SX9
 | | Crystal Structure of PI3Kalpha in complex with fragment 14 | | 分子名称: | 4,6-dimethylpyridin-2-amine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | | 登録日 | 2016-08-09 | | 公開日 | 2017-02-15 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (3.52 Å) | | 主引用文献 | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5T6E
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5Y0H
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6VVV
 | | Crystal structure of a Mycobacterium smegmatis transcription initiation complex with Rifampicin-resistant RNA polymerase | | 分子名称: | DNA (26-MER), DNA (31-MER), DNA-directed RNA polymerase subunit alpha, ... | | 著者 | Lilic, M, Darst, S.A, Campbell, E.A. | | 登録日 | 2020-02-18 | | 公開日 | 2020-10-21 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | The antibiotic sorangicin A inhibits promoter DNA unwinding in a Mycobacterium tuberculosis rifampicin-resistant RNA polymerase.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5TCB
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5FVS
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-methyl-6-(2-(5-(3-(methylamino)propyl)pyridin-3-yl) ethyl)pyridin-2-amine | | 分子名称: | 4-METHYL-6-(2-(5-(3-(METHYLAMINO)PROPYL)PYRIDIN-3-YL)ETHYL)PYRIDIN-2-AMINE, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2016-02-10 | | 公開日 | 2016-04-20 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.948 Å) | | 主引用文献 | Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker.
J.Med.Chem., 59, 2016
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5Y0J
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5YI9
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