4XO5
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6X97
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6S1F
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![BU of 6s1f by Molmil](/molmil-images/mine/6s1f) | Structure of the kinase domain of human RIPK2 in complex with the inhibitor CSLP3 | Descriptor: | Receptor-interacting serine/threonine-protein kinase 2, ~{N}-[3-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-5-methoxy-phenyl]methanesulfonamide | Authors: | Pinkas, D.M, Bufton, J.C, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2019-06-18 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.11 Å) | Cite: | Design of 3,5-diaryl-2-aminopyridines as receptor-interacting protein kinase 2 (RIPK2) and nucleotide-binding oligomerization domain (NOD) cell signaling inhibitors To be published
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7JMX
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![BU of 7jmx by Molmil](/molmil-images/mine/7jmx) | Crystal structure of a SARS-CoV-2 cross-neutralizing antibody COVA1-16 Fab | Descriptor: | ACETATE ION, COVA1-16 heavy chain, COVA1-16 light chain, ... | Authors: | Liu, H, Yuan, M, Zhu, X, Wu, N.C, Wilson, I.A. | Deposit date: | 2020-08-03 | Release date: | 2020-10-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Cross-Neutralization of a SARS-CoV-2 Antibody to a Functionally Conserved Site Is Mediated by Avidity. Immunity, 53, 2020
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4XQB
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![BU of 4xqb by Molmil](/molmil-images/mine/4xqb) | CRYSTAL STRUCTURE OF AD37 FIBER KNOB IN COMPLEX WITH TRIVALENT SIALIC ACID INHIBITOR ME0461 | Descriptor: | 2-(1-{2-[bis(2-{4-[2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)ethyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)ethyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid, ACETATE ION, Fiber, ... | Authors: | Stehle, T, Liaci, A.M. | Deposit date: | 2015-01-19 | Release date: | 2015-07-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.597 Å) | Cite: | Triazole linker-based trivalent sialic acid inhibitors of adenovirus type 37 infection of human corneal epithelial cells. Org.Biomol.Chem., 13, 2015
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8J9C
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![BU of 8j9c by Molmil](/molmil-images/mine/8j9c) | Crystal structure of M61 peptidase (apo-form) from Xanthomonas campestris | Descriptor: | GLYCEROL, Putative glycyl aminopeptidase, SODIUM ION, ... | Authors: | Yadav, P, Kumar, A, Jamdar, S.N, Makde, R.D. | Deposit date: | 2023-05-03 | Release date: | 2024-05-01 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of a newly identified M61 family aminopeptidase with broad substrate specificity that is solely responsible for recycling acidic amino acids. Febs J., 291, 2024
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6S2V
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5GVN
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![BU of 5gvn by Molmil](/molmil-images/mine/5gvn) | Plasmodium vivax SHMT bound with PLP-glycine and GS653 | Descriptor: | 3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]phenyl]propanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G. | Deposit date: | 2016-09-06 | Release date: | 2017-07-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures J. Med. Chem., 60, 2017
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4RD4
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![BU of 4rd4 by Molmil](/molmil-images/mine/4rd4) | Structure of aIF2 gamma from sulfolobus solfataricus bound to gdpnp | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Dubiez, E, Aleksandrov, A, Lazennec-Schurdevin, C, Mechulam, Y, Schmitt, E. | Deposit date: | 2014-09-18 | Release date: | 2015-05-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Identification of a second GTP-bound magnesium ion in archaeal initiation factor 2. Nucleic Acids Res., 43, 2015
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4XRI
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![BU of 4xri by Molmil](/molmil-images/mine/4xri) | Crystal Structure of Importin Beta in an Ammonium Sulfate Condition | Descriptor: | GLYCEROL, Putative uncharacterized protein, SULFATE ION | Authors: | Tauchert, M.J, Neumann, P, Ficner, R, Dickmanns, A. | Deposit date: | 2015-01-21 | Release date: | 2016-01-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Impact of the crystallization condition on importin-beta conformation. Acta Crystallogr D Struct Biol, 72, 2016
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8JLI
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![BU of 8jli by Molmil](/molmil-images/mine/8jli) | Cryo-EM structure of SV2A dimer in complex levetiracetam | Descriptor: | (2S)-2-(2-oxidanylidenepyrrolidin-1-yl)butanamide, Synaptic vesicle glycoprotein 2A | Authors: | Yamagata, A. | Deposit date: | 2023-06-02 | Release date: | 2024-05-01 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (3.38 Å) | Cite: | Structural basis for antiepileptic drugs and botulinum neurotoxin recognition of SV2A. Nat Commun, 15, 2024
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7R0A
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![BU of 7r0a by Molmil](/molmil-images/mine/7r0a) | Structure of sarin phosphonylated acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | Authors: | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | Deposit date: | 2022-02-01 | Release date: | 2022-04-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase. Chemistry, 28, 2022
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4QUI
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![BU of 4qui by Molmil](/molmil-images/mine/4qui) | Caspase-3 F128AV266H | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ACE-ASP-GLU-VAL-ASP-CHLOROMETHYLKETONE INHIBITOR, CHLORIDE ION, ... | Authors: | Cade, C, Swartz, P.D, MacKenzie, S.H, Clark, A.C. | Deposit date: | 2014-07-10 | Release date: | 2014-11-05 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.758 Å) | Cite: | Modifying caspase-3 activity by altering allosteric networks. Biochemistry, 53, 2014
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5JZD
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![BU of 5jzd by Molmil](/molmil-images/mine/5jzd) | A re-refinement of the isochorismate synthase EntC | Descriptor: | (5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid, Isochorismate synthase EntC, MAGNESIUM ION | Authors: | Meneely, K.M, Lamb, A.L. | Deposit date: | 2016-05-16 | Release date: | 2016-07-20 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.303 Å) | Cite: | An Open and Shut Case: The Interaction of Magnesium with MST Enzymes. J.Am.Chem.Soc., 138, 2016
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8TWD
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![BU of 8twd by Molmil](/molmil-images/mine/8twd) | Structure of IraM-bound RssB | Descriptor: | ACETATE ION, Anti-adapter protein IraM, Regulator of RpoS | Authors: | Brugger, C, Deaconescu, A.M. | Deposit date: | 2023-08-20 | Release date: | 2024-01-10 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | IraM remodels the RssB segmented helical linker to stabilize sigma s against degradation by ClpXP. J.Biol.Chem., 300, 2023
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6ALH
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![BU of 6alh by Molmil](/molmil-images/mine/6alh) | CryoEM structure of E.coli RNA polymerase elongation complex | Descriptor: | DNA (29-MER), DNA (5'-D(*GP*GP*GP*CP*TP*AP*AP*TP*GP*AP*CP*GP*GP*CP*GP*AP*AP*TP*AP*CP*CP*C)-3'), DNA-directed RNA polymerase subunit alpha, ... | Authors: | Kang, J.Y, Darst, S.A. | Deposit date: | 2017-08-07 | Release date: | 2017-08-16 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (4.4 Å) | Cite: | Structural basis of transcription arrest by coliphage HK022 Nun in anEscherichia coliRNA polymerase elongation complex. Elife, 6, 2017
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6V3O
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5K12
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![BU of 5k12 by Molmil](/molmil-images/mine/5k12) | Cryo-EM structure of glutamate dehydrogenase at 1.8 A resolution | Descriptor: | Glutamate dehydrogenase 1, mitochondrial | Authors: | Merk, A, Bartesaghi, A, Banerjee, S, Falconieri, V, Rao, P, Earl, L, Milne, J, Subramaniam, S. | Deposit date: | 2016-05-17 | Release date: | 2016-06-08 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (1.8 Å) | Cite: | Breaking Cryo-EM Resolution Barriers to Facilitate Drug Discovery. Cell, 165, 2016
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5XP8
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![BU of 5xp8 by Molmil](/molmil-images/mine/5xp8) | Crystal structure of T. thermophilus Argonaute protein complexed with a bulge 4A5 on the guide strand | Descriptor: | DNA (5'-D(*AP*GP*T)-3'), DNA (5'-D(*CP*AP*AP*CP*C*AP*TP*AP*CP*TP*AP*CP*CP*TP*CP*G)-3'), DNA (5'-D(P*TP*GP*AP*GP*AP*GP*TP*AP*GP*TP*AP*GP*GP*TP*TP*GP*T)-3'), ... | Authors: | Sheng, G, Gogakos, T, Wang, J, Zhao, H, Serganov, A, Juranek, S, Tuschl, T, Patel, J.D, Wang, Y. | Deposit date: | 2017-06-01 | Release date: | 2018-04-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structure/cleavage-based insights into helical perturbations at bulge sites within T. thermophilus Argonaute silencing complexes. Nucleic Acids Res., 45, 2017
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6V5C
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![BU of 6v5c by Molmil](/molmil-images/mine/6v5c) | Human Drosha and DGCR8 in complex with Primary MicroRNA (MP/RNA complex) - partially docked state | Descriptor: | Microprocessor complex subunit DGCR8, Pri-miR-16-2 (66-MER), Ribonuclease 3 | Authors: | Partin, A, Zhang, K, Jeong, B, Herrell, E, Li, S, Chiu, W, Nam, Y. | Deposit date: | 2019-12-04 | Release date: | 2020-04-08 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (4.4 Å) | Cite: | Cryo-EM Structures of Human Drosha and DGCR8 in Complex with Primary MicroRNA. Mol.Cell, 78, 2020
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6S7C
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![BU of 6s7c by Molmil](/molmil-images/mine/6s7c) | Crystal structure of CARM1 in complex with inhibitor UM079 | Descriptor: | 1-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]propyl]guanidine, Histone-arginine methyltransferase CARM1 | Authors: | Gunnell, E.A, Muhsen, U, Dowden, J, Dreveny, I. | Deposit date: | 2019-07-04 | Release date: | 2020-03-04 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and biochemical evaluation of bisubstrate inhibitors of protein arginine N-methyltransferases PRMT1 and CARM1 (PRMT4). Biochem.J., 477, 2020
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6ABP
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7RIB
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![BU of 7rib by Molmil](/molmil-images/mine/7rib) | Griffithsin mutant Y28F/Y68F/Y110F | Descriptor: | Griffithsin, SULFATE ION, alpha-D-mannopyranose | Authors: | Zhao, G, Sun, J, Bewley, C.A. | Deposit date: | 2021-07-19 | Release date: | 2022-05-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | C 3 -Symmetric Aromatic Core of Griffithsin Is Essential for Potent Anti-HIV Activity. Acs Chem.Biol., 17, 2022
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8R11
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![BU of 8r11 by Molmil](/molmil-images/mine/8r11) | Structure of compound 7 bound to SARS-CoV-2 main protease | Descriptor: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | Authors: | Mac Sweeney, A, Hazemann, J. | Deposit date: | 2023-11-01 | Release date: | 2024-02-07 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches. Rsc Med Chem, 15, 2024
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6ERD
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![BU of 6erd by Molmil](/molmil-images/mine/6erd) | Crystal structure of a putative acetyltransferase from Bacillus cereus species. | Descriptor: | Aminoglycoside N6'-acetyltransferase, CHLORIDE ION, GLYCEROL | Authors: | Silvestre, H.L, Bolanos-Garcia, V.M, Asensio, J.L, Blundell, T.L, Bastida, A. | Deposit date: | 2017-10-18 | Release date: | 2018-09-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Functional and structural characterisation of RimL from Bacillus cereus, a new N alpha-acetyltransferase of ribosomal proteins that was wrongly assigned as an aminoglycosyltransferase. Int.J.Biol.Macromol., 263, 2024
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