7BMQ
 
 | | HEWL in cesium chloride (1.71 M CsCl in cryo protectant) | | Descriptor: | 1,2-ETHANEDIOL, CESIUM ION, CHLORIDE ION, ... | | Authors: | Koelmel, W, Kuper, J, Kisker, C. | | Deposit date: | 2021-01-20 | | Release date: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Cesium based phasing of macromolecules: a general easy to use approach for solving the phase problem.
Sci Rep, 11, 2021
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7BMT
 | | HEWL in sodium chloride | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme, ... | | Authors: | Koelmel, W, Kuper, J, Kisker, C. | | Deposit date: | 2021-01-20 | | Release date: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Cesium based phasing of macromolecules: a general easy to use approach for solving the phase problem.
Sci Rep, 11, 2021
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5YOY
 | | Crystal structure of the human tumor necrosis factor in complex with golimumab Fv | | Descriptor: | Golimumab heavy chain variable region, Golimumab light chain variable region, Tumor necrosis factor | | Authors: | Ono, M, Horita, S, Sato, Y, Nomura, Y, Iwata, S, Nomura, N. | | Deposit date: | 2017-10-31 | | Release date: | 2018-05-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.727 Å) | | Cite: | Structural basis for tumor necrosis factor blockade with the therapeutic antibody golimumab
Protein Sci., 27, 2018
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7BMY
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5UEN
 | | Crystal structure of the human adenosine A1 receptor A1AR-bRIL in complex with the covalent antagonist DU172 at 3.2A resolution | | Descriptor: | 4-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)propyl]carbamoyl}benzene-1-sulfonyl fluoride, Adenosine receptor A1,Soluble cytochrome b562,Adenosine receptor A1, OLEIC ACID | | Authors: | Glukhova, A, Thal, D.M, Nguyen, A.T, Vecchio, E.A, Jorg, M, Scammells, P.J, May, L.T, Sexton, P.M, Christopoulos, A. | | Deposit date: | 2017-01-03 | | Release date: | 2017-03-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure of the Adenosine A1 Receptor Reveals the Basis for Subtype Selectivity.
Cell, 168, 2017
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5EZV
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5YSM
 | | Crystal Structure Analysis of Rif16 | | Descriptor: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Li, F.W, Qi, F.F, Xiao, Y.L, Zhao, G.P, Li, S.Y. | | Deposit date: | 2017-11-14 | | Release date: | 2018-07-04 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Deciphering the late steps of rifamycin biosynthesis.
Nat Commun, 9, 2018
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6VQL
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5YGX
 | | Structure of BACE1 in complex with N-(3-((4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Nakahara, K, Fuchino, K, Komano, K, Asada, N, Tadano, G, Hasegawa, T, Yamamoto, T, Sako, Y, Ogawa, M, Unemura, C, Hosono, M, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K. | | Deposit date: | 2017-09-27 | | Release date: | 2018-08-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of Potent and Centrally Active 6-Substituted 5-Fluoro-1,3-dihydro-oxazine beta-Secretase (BACE1) Inhibitors via Active Conformation Stabilization
J. Med. Chem., 61, 2018
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7BBJ
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8GET
 | | R. hominis 2 beta-glucuronidase bound to norquetiapine-glucuronide | | Descriptor: | 11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine, FLAVIN MONONUCLEOTIDE, GLYCEROL, ... | | Authors: | Simpson, J.B, Redinbo, M.R. | | Deposit date: | 2023-03-07 | | Release date: | 2024-03-20 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Gut microbial beta-glucuronidases influence endobiotic homeostasis and are modulated by diverse therapeutics.
Cell Host Microbe, 32, 2024
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6VSJ
 | | Cryo-electron microscopy structure of mouse coronavirus spike protein complexed with its murine receptor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Carcinoembryonic antigen-related cell adhesion molecule 1, Spike glycoprotein | | Authors: | Shang, J, Wan, Y.S, Liu, C, Yount, B, Gully, K, Yang, Y, Auerbach, A, Peng, G.Q, Baric, R, Li, F. | | Deposit date: | 2020-02-11 | | Release date: | 2020-03-04 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.94 Å) | | Cite: | Structure of mouse coronavirus spike protein complexed with receptor reveals mechanism for viral entry.
Plos Pathog., 16, 2020
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6VVZ
 | | Mycobacterium tuberculosis RNAP S456L mutant transcription initiation intermediate structure with Sorangicin | | Descriptor: | DNA (62-MER), DNA (65-MER), DNA-directed RNA polymerase subunit alpha, ... | | Authors: | Lilic, M, Boyaci, H, Chen, J, Darst, S.A, Campbell, E.A. | | Deposit date: | 2020-02-18 | | Release date: | 2020-10-21 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.72 Å) | | Cite: | 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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5H09
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-ethyl2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoate | | Descriptor: | Tyrosine-protein kinase HCK, ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.945 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
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4IN9
 | | Structure of karilysin MMP-like catalytic domain in complex with inhibitory tetrapeptide SWFP | | Descriptor: | GLYCEROL, Karilysin protease, POTASSIUM ION, ... | | Authors: | Guevara, T, Ksiazek, M, Skottrup, P.D, Cerda-Costa, N, Trillo-Muyo, S, de Diego, I, Riise, E, Potempa, J, Gomis-Ruth, F.X. | | Deposit date: | 2013-01-04 | | Release date: | 2013-05-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure of the catalytic domain of the Tannerella forsythia matrix metallopeptidase karilysin in complex with a tetrapeptidic inhibitor.
Acta Crystallogr.,Sect.F, 69, 2013
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5UII
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7U98
 | | EGFR(T790M/V948R) in complex with a macrocyclic inhibitor | | Descriptor: | 19-chloro-18-fluoro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine, Epidermal growth factor receptor | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2022-03-10 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.42 Å) | | Cite: | Macrocyclization of Quinazoline-Based EGFR Inhibitors Leads to Exclusive Mutant Selectivity for EGFR L858R and Del19.
J.Med.Chem., 65, 2022
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7U99
 | | EGFR kinase in complex with a macrocyclic inhibitor | | Descriptor: | 19-chloro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine, CITRATE ANION, Epidermal growth factor receptor | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2022-03-10 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Macrocyclization of Quinazoline-Based EGFR Inhibitors Leads to Exclusive Mutant Selectivity for EGFR L858R and Del19.
J.Med.Chem., 65, 2022
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4IS9
 | | Crystal Structure of the Escherichia coli LpxC/L-161,240 complex | | Descriptor: | (4R)-2-(3,4-dimethoxy-5-propylphenyl)-N-hydroxy-4,5-dihydro-1,3-oxazole-4-carboxamide, ISOPROPYL ALCOHOL, SODIUM ION, ... | | Authors: | Lee, C.-J, Zhou, P. | | Deposit date: | 2013-01-16 | | Release date: | 2013-10-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Structural Basis of the Promiscuous Inhibitor Susceptibility of Escherichia coli LpxC.
Acs Chem.Biol., 9, 2014
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6VNR
 | | Crystal Structure of Danio rerio Histone Deacetylase 6 Catalytic Domain 2 (CD2) Complexed with Bishydroxamic Acid Inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Hdac6 protein, N-hydroxy-1-{[4-(hydroxycarbamoyl)phenyl]methyl}-1H-indole-6-carboxamide, ... | | Authors: | Osko, J.D, Porter, N.J, Christianson, D.W. | | Deposit date: | 2020-01-29 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.94301319 Å) | | Cite: | Design and Synthesis of Dihydroxamic Acids as HDAC6/8/10 Inhibitors.
Chemmedchem, 15, 2020
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6VIF
 | | Human LRH-1 ligand-binding domain bound to agonist cpd 15 and fragment of coregulator TIF-2 | | Descriptor: | N-[(8beta,11alpha,12alpha)-8-{[methyl(phenyl)amino]methyl}-1,6:7,14-dicycloprosta-1(6),2,4,7(14)-tetraen-11-yl]sulfuric diamide, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | | Authors: | Cato, M.L, Ortlund, E.A. | | Deposit date: | 2020-01-13 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Development of a new class of liver receptor homolog-1 (LRH-1) agonists by photoredox conjugate addition.
Bioorg.Med.Chem.Lett., 30, 2020
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7U9A
 | | EGFR in complex with a macrocyclic inhibitor | | Descriptor: | 4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol, CITRATE ANION, Epidermal growth factor receptor | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2022-03-10 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Macrocyclization of Quinazoline-Based EGFR Inhibitors Leads to Exclusive Mutant Selectivity for EGFR L858R and Del19.
J.Med.Chem., 65, 2022
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7U5B
 | | Structure of Human KLK5 bound to anti-KLK5 Fab | | Descriptor: | Kallikrein-5, SULFATE ION, anti-KLK5 Fab Heavy Chain, ... | | Authors: | Yin, J, Sudhamsu, J. | | Deposit date: | 2022-03-02 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.371 Å) | | Cite: | Dual antibody inhibition of KLK5 and KLK7 for Netherton syndrome and atopic dermatitis.
Sci Transl Med, 14, 2022
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7A8P
 | | Structure of human mitochondrial RNA polymerase in complex with IMT inhibitor. | | Descriptor: | (3~{R})-1-[(2~{R})-2-[4-(2-chloranyl-4-fluoranyl-phenyl)-2-oxidanylidene-chromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid, DNA-directed RNA polymerase, mitochondrial | | Authors: | Hillen, H.S, Bonekamp, N, Peter, B, Felser, A, Bergbrede, T, Choidas, A, Horn, M, Unger, A, di Lucrezia, R, Atanassov, I, Li, X, Koch, U, Menninger, S, Boros, J, Habenberger, P, Giavalisco, P, Cramer, P, Denzel, M, Nussbaumer, P, Klebl, B, Falkenberg, M, Gustafsson, C.M, Larsson, N.G. | | Deposit date: | 2020-08-30 | | Release date: | 2020-12-30 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Small-molecule inhibitors of human mitochondrial DNA transcription.
Nature, 588, 2020
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5V2L
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