3E3U
 
 | | Crystal structure of Mycobacterium tuberculosis peptide deformylase in complex with inhibitor | | 分子名称: | N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide, NICKEL (II) ION, Peptide deformylase | | 著者 | Meng, W, Xu, M, Pan, S, Koehn, J. | | 登録日 | 2008-08-08 | | 公開日 | 2009-01-20 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Peptide deformylase inhibitors of Mycobacterium tuberculosis: synthesis, structural investigations, and biological results.
Bioorg.Med.Chem.Lett., 18, 2008
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6W50
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((10R,14S)- 14-(4-(3-CHLORO-2,6-DIFLUOROPHENYL)-6-OXO-3,6-DIHYDRO- 1(2H)-PYRIDINYL)-10-METHYL-9-OXO-8,16- DIAZATRICYCLO[13.3.1.0~2,7~]NONADECA-1(19),2,4,6,15,17- HEXAEN-5-YL)CARBAMATE | | 分子名称: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | 著者 | Sheriff, S. | | 登録日 | 2020-03-12 | | 公開日 | 2020-06-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Discovery of a High Affinity, Orally Bioavailable Macrocyclic FXIa Inhibitor with Antithrombotic Activity in Preclinical Species.
J.Med.Chem., 63, 2020
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6CDJ
 | | HIV-1 wild type protease with GRL-03314A, 6-5-5-ring fused umbrella-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand | | 分子名称: | (2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2018-02-08 | | 公開日 | 2018-05-30 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | | 主引用文献 | Design and Synthesis of Highly Potent HIV-1 Protease Inhibitors Containing Tricyclic Fused Ring Systems as Novel P2 Ligands: Structure-Activity Studies, Biological and X-ray Structural Analysis.
J. Med. Chem., 61, 2018
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4WD4
 | | Crystal structure of human HO1 H25R | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Heme oxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Caaveiro, J.M.M, Morante, K, Sigala, P, Tsumoto, K. | | 登録日 | 2014-09-06 | | 公開日 | 2015-09-09 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | | 主引用文献 | In-Cell Enzymology To Probe His-Heme Ligation in Heme Oxygenase Catalysis
Biochemistry, 55, 2016
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7ZUB
 | | Cryo-EM structure of the indirubin-bound Hsp90-XAP2-AHR complex | | 分子名称: | (3~{Z})-3-(3-oxidanylidene-1~{H}-indol-2-ylidene)-1~{H}-indol-2-one, ADENOSINE-5'-DIPHOSPHATE, AH receptor-interacting protein, ... | | 著者 | Gruszczyk, J, Savva, C.G, Lai-Kee-Him, J, Bous, J, Ancelin, A, Kwong, H.S, Grandvuillemin, L, Bourguet, W. | | 登録日 | 2022-05-12 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-07-24 | | 実験手法 | ELECTRON MICROSCOPY (2.85 Å) | | 主引用文献 | Cryo-EM structure of the agonist-bound Hsp90-XAP2-AHR cytosolic complex.
Nat Commun, 13, 2022
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4W8E
 | | Structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06645342) | | 分子名称: | 3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Serine/threonine-protein kinase 24 36 kDa subunit | | 著者 | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | | 登録日 | 2014-08-24 | | 公開日 | 2015-03-18 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
J.Med.Chem., 58, 2015
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6PNO
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6WBS
 | | Human CFTR first nucleotide binding domain with dF508/V510D | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | 著者 | Simon, K.S, Kothe, M, Hilbert, B, Batchelor, J.D, Hurlbut, G.D. | | 登録日 | 2020-03-27 | | 公開日 | 2021-04-07 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.857 Å) | | 主引用文献 | Determining the Molecular Mechanism of Suppressor Mutation V510D and the Contribution of Helical Unraveling to the dF508-CFTR Defect
To Be Published
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3E94
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5K98
 | | Structure of HipA-HipB-O2-O3 complex | | 分子名称: | Antitoxin HipB, DNA (5'-D(*CP*TP*AP*TP*CP*CP*CP*CP*TP*TP*AP*AP*GP*GP*GP*GP*AP*TP*AP*GP*GP*GP*A)-3'), DNA (5'-D(*TP*CP*CP*CP*TP*AP*TP*CP*CP*CP*CP*TP*TP*AP*AP*GP*GP*GP*GP*AP*TP*AP*G)-3'), ... | | 著者 | Schumacher, M. | | 登録日 | 2016-05-31 | | 公開日 | 2016-06-22 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (3.99 Å) | | 主引用文献 | HipBA-promoter structures reveal the basis of heritable multidrug tolerance.
Nature, 524, 2015
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4TL5
 | | Crystal Structure of Human Transthyretin Ser85Pro Mutant | | 分子名称: | CHLORIDE ION, SODIUM ION, Transthyretin | | 著者 | Saelices, L, Cascio, D, Sawaya, M, Eisenberg, D.S. | | 登録日 | 2014-05-28 | | 公開日 | 2015-10-21 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | Uncovering the Mechanism of Aggregation of Human Transthyretin.
J.Biol.Chem., 290, 2015
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7MMO
 | | LY-CoV1404 neutralizing antibody against SARS-CoV-2 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, LY-CoV1404 Fab heavy chain, LY-CoV1404 Fab light chain, ... | | 著者 | Hendle, J, Pustilnik, A, Sauder, J.M, Coleman, K.A, Boyles, J.S, Dickinson, C.D. | | 登録日 | 2021-04-30 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.427 Å) | | 主引用文献 | LY-CoV1404 (bebtelovimab) potently neutralizes SARS-CoV-2 variants.
Biorxiv, 2022
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3M6F
 | | CD11A I-domain complexed with 6-((5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7- TRIAZASPIRO[4.4]NON-7-YL)NICOTINIC ACID | | 分子名称: | 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid, Integrin alpha-L, NITRATE ION | | 著者 | Sheriff, S. | | 登録日 | 2010-03-15 | | 公開日 | 2010-05-12 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Small molecule antagonist of leukocyte function associated antigen-1 (LFA-1): structure-activity relationships leading to the identification of 6-((5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)nicotinic acid (BMS-688521).
J.Med.Chem., 53, 2010
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7NRJ
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7O5T
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7O5N
 | | Crystal Structure of a Class D carbapenemase complexed with Avibactam | | 分子名称: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, 1-BUTANOL, Beta-lactamase, ... | | 著者 | Zhou, Q, Zhang, Z, He, Y, Jin, Y. | | 登録日 | 2021-04-09 | | 公開日 | 2022-04-20 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
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7O9N
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7PGO
 | | Crystal Structure of a Class D Carbapenemase_R250A | | 分子名称: | 1-BUTANOL, BROMIDE ION, Beta-lactamase | | 著者 | Zhou, Q, He, Y, Jin, Y. | | 登録日 | 2021-08-15 | | 公開日 | 2022-08-24 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
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7PFN
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7PEH
 | | Crystal Structure of a Class D Carbapenemase | | 分子名称: | 1-BUTANOL, Beta-lactamase | | 著者 | Zhou, Q, He, Y, Jin, Y. | | 登録日 | 2021-08-10 | | 公開日 | 2022-08-24 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
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7PEP
 | | Crystal Structure of a Class D Carbapenemase Complexed with Hydrolyzed Imipenem | | 分子名称: | (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid, 1-BUTANOL, BROMIDE ION, ... | | 著者 | Zhou, Q, He, Y, Jin, Y. | | 登録日 | 2021-08-11 | | 公開日 | 2022-08-24 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
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7PEI
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8QNZ
 | | Crystal Structure of a Class D Carbapenemase Complexed with Hydrolyzed Imipenem | | 分子名称: | (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole -5-carboxylic acid, 1-BUTANOL, BROMIDE ION, ... | | 著者 | Zhou, Q, He, Y, Jin, Y. | | 登録日 | 2023-09-27 | | 公開日 | 2023-11-08 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | | 主引用文献 | An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity.
Acs Cent.Sci., 9, 2023
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8BYR
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7D40
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