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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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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