3I1H
 
 | Crystal structure of human BFL-1 in complex with BAK BH3 peptide | 分子名称: | Apoptosis regulator BAK, Protein BFL-1 | 著者 | Guan, R, Xiao, R, Zhao, L, Acton, T, White, E, Gelinas, C, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) | 登録日 | 2009-06-26 | 公開日 | 2009-07-14 | 最終更新日 | 2024-11-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | crystal structure of human BFL-1 in complex with BAK BH3 peptide To be Published
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7FDR
 
 | 7-FE FERREDOXIN FROM AZOTOBACTER VINELANDII, NA DITHIONITE REDUCED, PH 8.5, 1.4A RESOLUTION, 100 K | 分子名称: | FE3-S4 CLUSTER, IRON/SULFUR CLUSTER, PROTEIN (7-FE FERREDOXIN I) | 著者 | Schipke, C.G, Goodin, D.B, Mcree, D.E, Stout, C.D. | 登録日 | 1998-12-11 | 公開日 | 1998-12-16 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Oxidized and reduced Azotobacter vinelandii ferredoxin I at 1.4 A resolution: conformational change of surface residues without significant change in the [3Fe-4S]+/0 cluster. Biochemistry, 38, 1999
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3GA4
 
 | Crystal structure of Ost6L (photoreduced form) | 分子名称: | 1,2-ETHANEDIOL, Dolichyl-diphosphooligosaccharide-protein glycosyltransferase subunit OST6, TETRAETHYLENE GLYCOL | 著者 | Stirnimann, C.U, Grimshaw, J.P.A, Schulz, B.L, Brozzo, M.S, Fritsch, F, Glockshuber, R, Capitani, G, Gruetter, M.G, Aebi, M. | 登録日 | 2009-02-16 | 公開日 | 2009-06-16 | 最終更新日 | 2024-11-06 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Oxidoreductase activity of oligosaccharyltransferase subunits Ost3p and Ost6p defines site-specific glycosylation efficiency. Proc.Natl.Acad.Sci.USA, 106, 2009
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6QFC
 
 | Structure of an anti-Mcl1 scFv | 分子名称: | DIMETHYL SULFOXIDE, Induced myeloid leukemia cell differentiation protein Mcl-1, scFv55 | 著者 | Luptak, J. | 登録日 | 2019-01-09 | 公開日 | 2019-11-06 | 最終更新日 | 2024-10-23 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1. Acta Crystallogr D Struct Biol, 75, 2019
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5P9Y
 
 | humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one | 分子名称: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one, ... | 著者 | Ehler, A, Lerner, C, Rudolph, M.G. | 登録日 | 2016-10-19 | 公開日 | 2017-11-22 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Crystal Structure of a COMT complex To be published
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6QG8
 
 | Structure of human Bcl-2 in complex with PUMA BH3 peptide | 分子名称: | Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1, Bcl-2-binding component 3 | 著者 | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | 登録日 | 2019-01-10 | 公開日 | 2019-06-12 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega, 4, 2019
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6GVH
 
 | Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-4-chloro-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine | 分子名称: | 5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F. | 登録日 | 2018-06-21 | 公開日 | 2019-10-02 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | 主引用文献 | Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors. Acs Med.Chem.Lett., 10, 2019
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7Z58
 
 | Crystal structure of human Cathepsin L in complex with covalently bound Calpeptin | 分子名称: | 1,2-ETHANEDIOL, Calpeptin, Cathepsin L, ... | 著者 | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | 登録日 | 2022-03-08 | 公開日 | 2023-03-22 | 最終更新日 | 2024-11-20 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Commun Biol, 6, 2023
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6SMW
 
 | A. thaliana serine hydroxymethyltransferase isoform 2 (AtSHMT2) in complex with pemetrexed | 分子名称: | 1,2-ETHANEDIOL, 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID, PYRIDOXAL-5'-PHOSPHATE, ... | 著者 | Ruszkowski, M, Sekula, B, Dauter, Z. | 登録日 | 2019-08-23 | 公開日 | 2020-01-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Structural basis of methotrexate and pemetrexed action on serine hydroxymethyltransferases revealed using plant models. Sci Rep, 9, 2019
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5KKE
 
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6H9S
 
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6SDJ
 
 | Human Carbonic Anhydrase II in complex with (R)-1-aminopropan-2-ol | 分子名称: | (2~{R})-1-azanylpropan-2-ol, (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, ... | 著者 | Gloeckner, S, Heine, A, Klebe, G. | 登録日 | 2019-07-27 | 公開日 | 2020-04-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.02 Å) | 主引用文献 | A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II. Biomolecules, 10, 2020
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6HDZ
 
 | Pseudomonas aeruginosa Seryl-tRNA Synthetase in Complex with 5'-O-(N-(L-seryl)-Sulfamoyl)uridine | 分子名称: | 1,2-ETHANEDIOL, 5'-O-(N-(L-seryl)-Sulfamoyl)uridine, SODIUM ION, ... | 著者 | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | 登録日 | 2018-08-20 | 公開日 | 2019-12-04 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | 主引用文献 | Structural Insights into the Binding of Natural Pyrimidine-Based Inhibitors of Class II Aminoacyl-tRNA Synthetases. Acs Chem.Biol., 15, 2020
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8ZLY
 
 | Crystal structure of Streptococcus pneumoniae pyruvate kinase in complex with oxalate and fructose 1,6-bisphosphate and UDP | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, OXALATE ION, ... | 著者 | Nakashima, R, Taguchi, A. | 登録日 | 2024-05-21 | 公開日 | 2024-07-31 | 最終更新日 | 2024-08-07 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | Structural Basis of Nucleotide Selectivity in Pyruvate Kinase. J.Mol.Biol., 436, 2024
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5GK6
 
 | Structure of E.Coli fructose 1,6-bisphosphate aldolase, Citrate bound form | 分子名称: | CITRIC ACID, DI(HYDROXYETHYL)ETHER, Fructose-bisphosphate aldolase class 2, ... | 著者 | Tran, T.H, Huynh, K.H, Ho, T.H, Kang, L.W. | 登録日 | 2016-07-03 | 公開日 | 2017-07-05 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structure of E.Coli fructose 1,6-bisphosphate aldolase, Citrate bound form To Be Published
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7BG3
 
 | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2046 | 分子名称: | 1-(3-bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole, 14-3-3 protein sigma, CALCIUM ION, ... | 著者 | Wolter, M, Dijck, L.v, Cossar, P.J, Ottmann, C. | 登録日 | 2021-01-05 | 公開日 | 2021-06-16 | 最終更新日 | 2024-11-06 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions. J.Am.Chem.Soc., 143, 2021
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7B9H
 
 | Crystal structure of the PDE4D catalytic domain in complex with GEBR-42a | 分子名称: | 1,2-ETHANEDIOL, 3-[(~{E})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-morpholin-4-yl-propan-1-one, MAGNESIUM ION, ... | 著者 | Torretta, A, Abbate, S, Parisini, E. | 登録日 | 2020-12-14 | 公開日 | 2021-06-30 | 最終更新日 | 2025-10-01 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Design, synthesis, biological evaluation and structural characterization of novel GEBR library PDE4D inhibitors. Eur.J.Med.Chem., 223, 2021
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6G25
 
 | X-ray structure of NSD3-PWWP1 in complex with compound 4 | 分子名称: | 3,5-dimethyl-4-(4-pyridin-4-yl-1~{H}-pyrazol-3-yl)-1,2-oxazole, Histone-lysine N-methyltransferase NSD3 | 著者 | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | 登録日 | 2018-03-22 | 公開日 | 2019-06-26 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.432 Å) | 主引用文献 | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3. Nat.Chem.Biol., 15, 2019
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7BJH
 
 | Crystal structure of CHK1-10pt-mutant complex with compound 8 | 分子名称: | CHLORIDE ION, N,N-dimethyl-7H-purin-6-amine, Serine/threonine-protein kinase Chk1 | 著者 | Dokurno, P, Surgenor, A.E, Williamson, D.S. | 登録日 | 2021-01-14 | 公開日 | 2021-07-07 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate. J.Med.Chem., 64, 2021
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7BJM
 
 | Crystal structure of CHK1-10pt-mutant complex with compound 10 | 分子名称: | 4-amino-6-{[(2-fluorophenyl)methyl]amino}-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Serine/threonine-protein kinase Chk1 | 著者 | Dokurno, P, Surgenor, A.E, Williamson, D.S. | 登録日 | 2021-01-14 | 公開日 | 2021-07-07 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate. J.Med.Chem., 64, 2021
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5B8D
 
 | Crystal structure of a low occupancy fragment candidate (N-(4-Methyl-1,3-thiazol-2-yl)propanamide) bound adjacent to the ubiquitin binding pocket of the HDAC6 zinc-finger domain | 分子名称: | FORMIC ACID, Histone deacetylase 6, SODIUM ION, ... | 著者 | Harding, R.J, Tempel, W, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, Ravichandran, M, Schapira, M, Bountra, C, Edwards, A.M, von Delft, F, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | 登録日 | 2016-06-14 | 公開日 | 2016-07-27 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | 主引用文献 | Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin. J. Med. Chem., 60, 2017
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7BKO
 
 | Crystal structure of CHK1 complex with compound 9 | 分子名称: | 1H-pyrazolo[3,4-d]pyrimidin-4-amine, Serine/threonine-protein kinase Chk1 | 著者 | Baker, L.M, Surgenor, A.E, Williamson, D.S. | 登録日 | 2021-01-16 | 公開日 | 2021-07-07 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate. J.Med.Chem., 64, 2021
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7BJJ
 
 | Crystal structure of CHK1-10pt-mutant complex with compound 9 | 分子名称: | 1H-pyrazolo[3,4-d]pyrimidin-4-amine, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | 著者 | Dokurno, P, Surgenor, A.E, Williamson, D.S. | 登録日 | 2021-01-14 | 公開日 | 2021-07-07 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate. J.Med.Chem., 64, 2021
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7BJO
 
 | Crystal structure of CHK1-10pt-mutant complex with compound 13 | 分子名称: | 4-amino-6-(2,3-difluorophenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Serine/threonine-protein kinase Chk1 | 著者 | Dokurno, P, Surgenor, A.E, Williamson, D.S. | 登録日 | 2021-01-14 | 公開日 | 2021-07-07 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate. J.Med.Chem., 64, 2021
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4JJU
 
 | Crystal structure of HCV NS5B polymerase in complex with COMPOUND 29 | 分子名称: | 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ... | 著者 | Coulombe, R. | 登録日 | 2013-03-08 | 公開日 | 2013-06-12 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | 主引用文献 | Structure-based design of novel HCV NS5B thumb pocket 2 allosteric inhibitors with submicromolar gt1 replicon potency: Discovery of a quinazolinone chemotype. Bioorg.Med.Chem.Lett., 23, 2013
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