8OO5
 
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7UEO
 | | PANK3 complex structure with compound PZ-3977 | | 分子名称: | 1,2-ETHANEDIOL, 6-{4-[(4-cyclopropyl-2-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile, MAGNESIUM ION, ... | | 著者 | White, S.W, Yun, M, Lee, R.E. | | 登録日 | 2022-03-22 | | 公開日 | 2023-03-29 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Development of Brain Penetrant Pyridazine Pantothenate Kinase Activators.
J.Med.Chem., 67, 2024
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8ZQ1
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7UEY
 | | PANK3 complex structure with compound PZ-4128 | | 分子名称: | 1,2-ETHANEDIOL, MAGNESIUM ION, N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)-2-hydroxyacetamide, ... | | 著者 | White, S.W, Yun, M, Lee, R.E. | | 登録日 | 2022-03-22 | | 公開日 | 2023-03-29 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery of hPANK Activators with Improved Pharmacological Properties
To Be Published
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8PAF
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8PAI
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6YF1
 | | FKBP12 in complex with the BMP potentiator compound 8 at 1.12A resolution | | 分子名称: | (1aR,3R,5S,6R,7S,9R,10R,17aS,20S,21R,22S,25R,25aR)-25-Ethyl-10,22-dihydroxy-20-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-5,7-dimethoxy-1a,3,9,21-tetramethyloctadecahydro-2H-6,10-epoxyoxireno[p]pyrido[2,1-c][1,4]oxazacyclotricosine-11,12,18,24(1aH,14H)-tetrone, Peptidyl-prolyl cis-trans isomerase FKBP1A | | 著者 | Kallen, J. | | 登録日 | 2020-03-25 | | 公開日 | 2021-03-10 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury.
Cell Chem Biol, 28, 2021
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8ANS
 | | Crystal structure of D1228V c-MET bound by compound 1. | | 分子名称: | 3-[bis(fluoranyl)methyl]-~{N}-methyl-~{N}-[(1~{R})-8-methyl-5-(3-methyl-1~{H}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide, GLYCEROL, Hepatocyte growth factor receptor | | 著者 | Collie, G.W. | | 登録日 | 2022-08-05 | | 公開日 | 2022-08-31 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Discovery of a selective c-MET inhibitor with a novel binding mode.
Bioorg.Med.Chem.Lett., 75, 2022
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8AO3
 | | Specific covalent inhibitor of ERK2 | | 分子名称: | 2-chloranyl-~{N}-(1~{H}-indazol-5-ylmethyl)ethanamide, Mitogen-activated protein kinase 1, SULFATE ION | | 著者 | Cleasby, A. | | 登録日 | 2022-08-08 | | 公開日 | 2022-09-28 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.778 Å) | | 主引用文献 | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AOB
 | | Specific covalent inhibitor(12) of ERK2 | | 分子名称: | DI(HYDROXYETHYL)ETHER, Mitogen-activated protein kinase 1, SULFATE ION, ... | | 著者 | Cleasby, A. | | 登録日 | 2022-08-08 | | 公開日 | 2022-09-28 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.623 Å) | | 主引用文献 | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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5K05
 | | Crystal Structure of COMT in complex with 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole | | 分子名称: | 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole, Catechol O-methyltransferase, SULFATE ION | | 著者 | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | 登録日 | 2016-05-17 | | 公開日 | 2016-09-07 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
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7UJ2
 | | OspC Type B | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Outer surface protein C | | 著者 | Rudolph, M.J, Mantis, N. | | 登録日 | 2022-03-30 | | 公開日 | 2023-04-05 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.503 Å) | | 主引用文献 | Structural Elucidation of a Protective B Cell Epitope on Outer Surface Protein C (OspC) of the Lyme Disease Spirochete, Borreliella burgdorferi.
Mbio, 14, 2023
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7OY8
 | | Cryo-EM structure of the Rhodospirillum rubrum RC-LH1 complex | | 分子名称: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate, 2-azanyl-5-[(2~{E},6~{E},8~{E},10~{E},12~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,8,10,12,14,18,22,26,30,34,38-dodecaenyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione, ... | | 著者 | Qian, P, Croll, T.I, Castro, H.P, Moriarty, N.W, sader, K, Hunter, C.N. | | 登録日 | 2021-06-23 | | 公開日 | 2021-09-22 | | 最終更新日 | 2024-11-13 | | 実験手法 | ELECTRON MICROSCOPY (2.5 Å) | | 主引用文献 | Cryo-EM structure of the Rhodospirillum rubrum RC-LH1 complex at 2.5 angstrom.
Biochem.J., 478, 2021
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8P1T
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Z237451470 | | 分子名称: | 1,2-ETHANEDIOL, 6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide, CHLORIDE ION, ... | | 著者 | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | | 登録日 | 2023-05-12 | | 公開日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.442 Å) | | 主引用文献 | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening.
Bioorg.Med.Chem.Lett., 94, 2023
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5MAE
 | | CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-car boxylic acid (1-cyano-cyclopropyl)-amide | | 分子名称: | 1,2-ETHANEDIOL, Cathepsin L1, [4-[cyclopentyl(pyrazin-2-ylmethyl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methylideneazanide | | 著者 | Kuglstatter, A, Stihle, M, Benz, J. | | 登録日 | 2016-11-03 | | 公開日 | 2017-01-11 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Inhibition of the Cysteine Protease Human Cathepsin L by Triazine Nitriles: AmideHeteroarene pi-Stacking Interactions and Chalcogen Bonding in the S3 Pocket.
ChemMedChem, 12, 2017
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6HOQ
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7UIJ
 | | Structural studies of B5-OspC complex | | 分子名称: | 1,2-ETHANEDIOL, Monoclonal B5 Fab Heavy Chain, Monoclonal B5 Fab Light Chain, ... | | 著者 | Rudolph, M.J, Mantis, N. | | 登録日 | 2022-03-29 | | 公開日 | 2023-04-05 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.701 Å) | | 主引用文献 | Structural Elucidation of a Protective B Cell Epitope on Outer Surface Protein C (OspC) of the Lyme Disease Spirochete, Borreliella burgdorferi.
Mbio, 14, 2023
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8RLP
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8RJ0
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9M5S
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9GJQ
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7PIL
 | | Cryo-EM structure of the Rhodobacter sphaeroides RC-LH1-PufXY monomer complex at 2.5 A | | 分子名称: | (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate, 1,2-Distearoyl-sn-glycerophosphoethanolamine, BACTERIOCHLOROPHYLL A, ... | | 著者 | Qian, P, Hunter, C.N. | | 登録日 | 2021-08-20 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-07-17 | | 実験手法 | ELECTRON MICROSCOPY (2.5 Å) | | 主引用文献 | Cryo-EM structure of the monomeric Rhodobacter sphaeroides RC-LH1 core complex at 2.5 angstrom.
Biochem.J., 478, 2021
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8AP6
 | | Trypanosoma brucei mitochondrial F1Fo ATP synthase dimer | | 分子名称: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside, ... | | 著者 | Muehleip, A, Gahura, O, Zikova, A, Amunts, A. | | 登録日 | 2022-08-09 | | 公開日 | 2022-12-07 | | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | | 主引用文献 | An ancestral interaction module promotes oligomerization in divergent mitochondrial ATP synthases.
Nat Commun, 13, 2022
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5K2O
 | | Crystal structure of Arabidopsis thaliana acetohydroxyacid synthase in complex with a pyrimidinyl-benzoate herbicide, pyrithiobac | | 分子名称: | (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE, 2-chloranyl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-benzoic acid, Acetolactate synthase, ... | | 著者 | Garcia, M.D, Lonhienne, T, Guddat, L.W. | | 登録日 | 2016-05-19 | | 公開日 | 2017-02-08 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.873 Å) | | 主引用文献 | Comprehensive understanding of acetohydroxyacid synthase inhibition by different herbicide families.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7R00
 | | ATAD2 in complex with FragLite33 | | 分子名称: | 1,2-ETHANEDIOL, 3-azanyl-5-bromanyl-1-methyl-pyridin-2-one, ATPase family AAA domain-containing protein 2, ... | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-02-01 | | 公開日 | 2022-12-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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