7TDJ
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![BU of 7tdj by Molmil](/molmil-images/mine/7tdj) | Rabbit RyR1 with AMP-PCP and high Ca2+ embedded in nanodisc in closed-inactivated conformation class 1(Dataset-A) | Descriptor: | CALCIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, Ryanodine receptor 1,Ryanodine receptor 1,RyR1, ... | Authors: | Nayak, A.R, Samso, M. | Deposit date: | 2021-12-31 | Release date: | 2022-03-09 | Last modified: | 2022-03-16 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Ca 2+ -inactivation of the mammalian ryanodine receptor type 1 in a lipidic environment revealed by cryo-EM. Elife, 11, 2022
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8F6M
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![BU of 8f6m by Molmil](/molmil-images/mine/8f6m) | Complex of Rabbit muscle pyruvate kinase with ADP and the phosphonate analogue of PEP mimicking the Michaelis complex. | Descriptor: | (E)-2-METHYL-3-PHOSPHONOACRYLATE, ADENOSINE-5'-DIPHOSPHATE, ALANINE, ... | Authors: | Holyoak, T, Fenton, A.W. | Deposit date: | 2022-11-16 | Release date: | 2023-05-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | PYK-SubstitutionOME: an integrated database containing allosteric coupling, ligand affinity and mutational, structural, pathological, bioinformatic and computational information about pyruvate kinase isozymes. Database (Oxford), 2023, 2023
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7AP7
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![BU of 7ap7 by Molmil](/molmil-images/mine/7ap7) | Structure of the W64R amyloidogenic variant of human lysozyme | Descriptor: | Lysozyme C, SULFATE ION | Authors: | Vettore, N, Herman, R, Kerff, F, Charlier, P, Sauvage, E, Brans, A, Morray, J, Dobson, C, Kumita, J, Dumoulin, M. | Deposit date: | 2020-10-16 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Characterisation of the structural, dynamic and aggregation properties of the W64R amyloidogenic variant of human lysozyme. Biophys.Chem., 271, 2021
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5MGG
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7TDI
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![BU of 7tdi by Molmil](/molmil-images/mine/7tdi) | Rabbit RyR1 with AMP-PCP and high Ca2+ embedded in nanodisc in closed-inactivated conformation class 2 (Dataset-A) | Descriptor: | CALCIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, Ryanodine receptor 1,Ryanodine receptor 1,RyR1, ... | Authors: | Nayak, A.R, Samso, M. | Deposit date: | 2021-12-31 | Release date: | 2022-03-09 | Last modified: | 2022-03-16 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Ca 2+ -inactivation of the mammalian ryanodine receptor type 1 in a lipidic environment revealed by cryo-EM. Elife, 11, 2022
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5MGL
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7TDK
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![BU of 7tdk by Molmil](/molmil-images/mine/7tdk) | Rabbit RyR1 with AMP-PCP and high Ca2+ embedded in nanodisc in closed-inactivated conformation class 3 (Dataset-A) | Descriptor: | CALCIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, Ryanodine receptor 1,Ryanodine receptor 1,RyR1, ... | Authors: | Nayak, A.R, Samso, M. | Deposit date: | 2021-12-31 | Release date: | 2022-03-09 | Last modified: | 2022-03-16 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Ca 2+ -inactivation of the mammalian ryanodine receptor type 1 in a lipidic environment revealed by cryo-EM. Elife, 11, 2022
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6Y3U
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![BU of 6y3u by Molmil](/molmil-images/mine/6y3u) | Crystal structure of PPARgamma in complex with compound (R)-16 | Descriptor: | (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Chaikuad, A, Hanke, T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-18 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | A Selective Modulator of Peroxisome Proliferator-Activated Receptor gamma with an Unprecedented Binding Mode. J.Med.Chem., 63, 2020
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7SQJ
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8TBE
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![BU of 8tbe by Molmil](/molmil-images/mine/8tbe) | Co-crystal structure of SARS-CoV-2 Mpro with Pomotrelvir | Descriptor: | 3C-like proteinase nsp5, Pomotrelvir bound form | Authors: | Olland, A, Fontano, E, White, A. | Deposit date: | 2023-06-28 | Release date: | 2023-08-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Evaluation of in vitro antiviral activity of SARS-CoV-2 M pro inhibitor pomotrelvir and cross-resistance to nirmatrelvir resistance substitutions. Antimicrob.Agents Chemother., 67, 2023
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7TBU
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![BU of 7tbu by Molmil](/molmil-images/mine/7tbu) | Crystal structure of the 5-enolpyruvate-shikimate-3-phosphate synthase (EPSPS) domain of Aro1 from Candida albicans in complex with shikimate-3-phosphate | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-enolpyruvylshikimate-3-phosphate synthase, SHIKIMATE-3-PHOSPHATE | Authors: | Stogios, P.J, Evdokimova, E, Michalska, K, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-12-22 | Release date: | 2022-03-16 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Molecular analysis and essentiality of Aro1 shikimate biosynthesis multi-enzyme in Candida albicans. Life Sci Alliance, 5, 2022
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6F06
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![BU of 6f06 by Molmil](/molmil-images/mine/6f06) | CATHEPSIN L IN COMPLEX WITH (3S,14E)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | Descriptor: | (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, CHLORIDE ION, Cathepsin L1, ... | Authors: | Kuglstatter, A, Stihle, M. | Deposit date: | 2017-11-17 | Release date: | 2018-04-11 | Last modified: | 2018-05-09 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J. Med. Chem., 61, 2018
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6Y04
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6N9M
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![BU of 6n9m by Molmil](/molmil-images/mine/6n9m) | Crystal Structure of Adenosine Deaminase from Salmonella typhimurium with Pentostatin (Deoxycoformycin) | Descriptor: | 2'-DEOXYCOFORMYCIN, Adenosine deaminase, CALCIUM ION, ... | Authors: | Maltseva, N, Kim, Y, Grimshaw, S, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2018-12-03 | Release date: | 2019-02-06 | Method: | X-RAY DIFFRACTION (1.449 Å) | Cite: | Crystal Structure of Adenosine Deaminase from Salmonella typhimurium Complexed with Pentostatin (Deoxycoformycin) (CASP target) To Be Published
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7TBV
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![BU of 7tbv by Molmil](/molmil-images/mine/7tbv) | Crystal structure of the shikimate kinase + 3-dehydroquinate dehydratase + 3-dehydroshikimate dehydrogenase domains of Aro1 from Candida albicans | Descriptor: | CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ... | Authors: | Stogios, P.J, Evdokimova, E, Michalska, K, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-12-22 | Release date: | 2022-03-16 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Molecular analysis and essentiality of Aro1 shikimate biosynthesis multi-enzyme in Candida albicans. Life Sci Alliance, 5, 2022
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5JWQ
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![BU of 5jwq by Molmil](/molmil-images/mine/5jwq) | Crystal structure of KaiC S431E in complex with foldswitch-stabilized KaiB from Thermosynechococcus elongatus | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Circadian clock protein KaiB, Circadian clock protein kinase KaiC | Authors: | Tseng, R, Goularte, N.F, Chavan, A, Luu, J, Chang, Y, Heilser, J, Tripathi, S, LiWang, A, Partch, C.L. | Deposit date: | 2016-05-12 | Release date: | 2017-03-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.871 Å) | Cite: | Structural basis of the day-night transition in a bacterial circadian clock. Science, 355, 2017
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7AHF
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5K5K
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![BU of 5k5k by Molmil](/molmil-images/mine/5k5k) | Crystal structure of laccasse from Thermus thermophilus HB27 (ascorbic acid 10 min) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, COPPER (II) ION, Laccase | Authors: | Diaz-Vilchis, A, Ruiz-Arellano, R.R, Rosas-Benitez, E, Rudino-Pinera, E. | Deposit date: | 2016-05-23 | Release date: | 2017-06-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.796 Å) | Cite: | Preserving metallic sites affected by radiation damage: the CuT2 case in Thermus thermophilus multicopper oxidase To be Published
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6ETG
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![BU of 6etg by Molmil](/molmil-images/mine/6etg) | Crystal structure of KDM4D with tetrazolhydrazide compound 6 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysine-specific demethylase 4D, ... | Authors: | Malecki, P.H, Link, A, Weiss, M.S, Heinemann, U. | Deposit date: | 2017-10-26 | Release date: | 2019-02-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.279 Å) | Cite: | Structure-Based Screening of Tetrazolylhydrazide Inhibitors versus KDM4 Histone Demethylases. Chemmedchem, 14, 2019
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6S9P
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![BU of 6s9p by Molmil](/molmil-images/mine/6s9p) | Designed Armadillo Repeat protein internal Lock2 fused to target peptide KRKAKITWKR | Descriptor: | 1,2-ETHANEDIOL, internal Lock2 fused to target peptide KRKAKITWKR | Authors: | Ernst, P, Zosel, F, Reichen, C, Schuler, B, Pluckthun, A. | Deposit date: | 2019-07-15 | Release date: | 2020-02-19 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Guided Design of a Peptide Lock for Modular Peptide Binders. Acs Chem.Biol., 15, 2020
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8TFP
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![BU of 8tfp by Molmil](/molmil-images/mine/8tfp) | Fab from C10-S66K antibody in complex with carfentanil | Descriptor: | Carfentanil, Heavy chain of Fab from C10-S66K antibody, Light chain of Fab from C10-S66K antibody | Authors: | Pholcharee, T, Wilson, I.A. | Deposit date: | 2023-07-11 | Release date: | 2023-08-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | An Engineered Human-Antibody Fragment with Fentanyl Pan-Specificity That Reverses Carfentanil-Induced Respiratory Depression. Acs Chem Neurosci, 14, 2023
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6F20
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![BU of 6f20 by Molmil](/molmil-images/mine/6f20) | Complex between MTH1 and compound 1 (a 7-azaindole-4-ester derivative) | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, ACETATE ION, Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate, ... | Authors: | Viklund, J, Talagas, A, Tresaugues, L, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | Deposit date: | 2017-11-23 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design. J. Med. Chem., 61, 2018
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6S9Z
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![BU of 6s9z by Molmil](/molmil-images/mine/6s9z) | Expression tag modified N-terminus of human Carbonic Anhydrase II covalently linked to fragment | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 3-[3,4-bis(fluoranyl)phenyl]-5-methyl-1$l^{4},4,5$l^{4},7-tetrazabicyclo[4.3.0]nona-1(6),2,4-triene, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-07-15 | Release date: | 2020-04-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | 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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6SAT
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6PA7
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![BU of 6pa7 by Molmil](/molmil-images/mine/6pa7) | The cryo-EM structure of the human DNMT3A2-DNMT3B3 complex bound to nucleosome. | Descriptor: | CHLORIDE ION, DNA (167-MER), DNA (cytosine-5)-methyltransferase 3A, ... | Authors: | Xu, T.H, Liu, M, Zhou, X.E, Liang, G, Zhao, G, Xu, H.E, Melcher, K, Jones, P.A. | Deposit date: | 2019-06-11 | Release date: | 2020-06-17 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (2.94 Å) | Cite: | Structure of nucleosome-bound DNA methyltransferases DNMT3A and DNMT3B. Nature, 586, 2020
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