6ZGW
 
 | | Structure of human galactokinase 1 bound with (4-chlorophenyl)methyl pyridine-3-carboxylate | | Descriptor: | (4-chlorophenyl)methyl pyridine-3-carboxylate, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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7LTY
 | | Bruton's tyrosine kinase in complex with compound 23 | | Descriptor: | DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK, ~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2021-02-20 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery and Preclinical Characterization of BIIB091, a Reversible, Selective BTK Inhibitor for the Treatment of Multiple Sclerosis.
J.Med.Chem., 65, 2022
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7LTZ
 | | Bruton's tyrosine kinase in complex with compound 51 | | Descriptor: | 1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ACETATE ION, ... | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2021-02-20 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Discovery and Preclinical Characterization of BIIB091, a Reversible, Selective BTK Inhibitor for the Treatment of Multiple Sclerosis.
J.Med.Chem., 65, 2022
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6ZGV
 | | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 2-(4-chlorophenyl)-~{N}-pyrimidin-2-yl-ethanamide, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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4V3W
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N-(3- fluorophenethyl)ethan-1-amine | | Descriptor: | 2-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}ethanamine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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6DVK
 | | Computationally designed mini tetraloop-tetraloop receptor by the RNAMake program - construct 6 (miniTTR 6) | | Descriptor: | COBALT (II) ION, MAGNESIUM ION, RNA (95-MER) | | Authors: | Eiler, D.R, Yesselman, J.D, Costantino, D.A, Das, R, Kieft, J.S. | | Deposit date: | 2018-06-24 | | Release date: | 2019-06-26 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Computational design of three-dimensional RNA structure and function.
Nat Nanotechnol, 14, 2019
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4UYN
 | | SAR156497 an exquisitely selective inhibitor of Aurora kinases | | Descriptor: | AURORA KINASE A, ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate | | Authors: | Carry, J.C, Clerc, F, Minoux, H, Schio, L, Mauger, J, Nair, A, Parmantier, E, Lemoigne, R, Delorme, C, Nicolas, J.P, Krick, A, Abecassis, P.Y, Crocq-Stuerga, V, Pouzieux, S, Delarbre, L, Maignan, S, Bertrand, T, Bjergarde, K, Ma, N, Lachaud, S, Guizani, H, Lebel, R, Doerflinger, G, Monget, S, Perron, S, Gasse, F, Angouillant-Boniface, O, Filoche-Romme, B, Murer, M, Gontier, S, Prevost, C, Monteiro, M.L, Combeau, C. | | Deposit date: | 2014-09-02 | | Release date: | 2014-11-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Sar156497, an Exquisitely Selective Inhibitor of Aurora Kinases.
J.Med.Chem., 58, 2015
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7M23
 | | Human carbonic anhydrase II in complex with troglitazone | | Descriptor: | (5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE, Carbonic anhydrase 2, ZINC ION | | Authors: | Mueller, S.L, Peat, T.S. | | Deposit date: | 2021-03-16 | | Release date: | 2022-02-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | The Glitazone Class of Drugs as Carbonic Anhydrase Inhibitors-A Spin-Off Discovery from Fragment Screening.
Molecules, 26, 2021
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7LWG
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-12694 | | Descriptor: | 5-{(5S)-1-[2-({3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide, B-cell lymphoma 6 protein, GLYCEROL, ... | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2021-03-01 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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7LH8
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR JJ-II-131 | | Descriptor: | (5R)-1-ethyl-5-(4-methylphenyl)-7-({1-[(4-nitrophenyl)methyl]piperidin-4-yl}methyl)-5,7,8,9-tetrahydro-1H-pyrrolo[3',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Schonbrunn, E, Chan, A. | | Deposit date: | 2021-01-21 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Dihydropyridine Lactam Analogs Targeting BET Bromodomains.
Chemmedchem, 17, 2022
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6DNT
 | | UDP-N-acetylglucosamine 4-epimerase from Methanobrevibacter ruminantium M1 in complex with UDP-N-acetylmuramic acid | | Descriptor: | (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid, 1,2-ETHANEDIOL, NAD-dependent epimerase/dehydratase, ... | | Authors: | Carbone, V, Schofield, L.R, Sang, C, Sutherland-Smith, A.J, Ronimus, R.S. | | Deposit date: | 2018-06-07 | | Release date: | 2018-10-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Structural determination of archaeal UDP-N-acetylglucosamine 4-epimerase from Methanobrevibacter ruminantium M1 in complex with the bacterial cell wall intermediate UDP-N-acetylmuramic acid.
Proteins, 86, 2018
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5KS7
 | | Crystal structure of Listeria monocytogenes OpuCA CBS domain dimer in complex with cyclic-di-AMP | | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, Carnitine transport ATP-binding protein OpuCA | | Authors: | Choi, P.H, Tong, L. | | Deposit date: | 2016-07-07 | | Release date: | 2016-07-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Cyclic di-AMP targets the cystathionine beta-synthase domain of the osmolyte transporter OpuC.
Mol.Microbiol., 102, 2016
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6QYQ
 | | Crystal structure of human thymidylate synthase (hTS) variant R175C | | Descriptor: | CHLORIDE ION, N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid, SULFATE ION, ... | | Authors: | Pozzi, C, Mangani, M. | | Deposit date: | 2019-03-09 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural and Functional Characterization of the Human Thymidylate Synthase (hTS) Interface Variant R175C, New Perspectives for the Development of hTS Inhibitors.
Molecules, 24, 2019
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7MM1
 | | PTP1B in complex with TCS401 by Native S-SAD at Room Temperature | | Descriptor: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Greisman, J.B, Dalton, K.M, Hekstra, D.R. | | Deposit date: | 2021-04-29 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Native SAD phasing at room temperature.
Acta Crystallogr D Struct Biol, 78, 2022
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6MHU
 | | Nucleotide-free Cryo-EM Structure of E.coli LptB2FG Transporter | | Descriptor: | (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-5-[(2~{S},3~{S},4~{R},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{R},5~{S},6~{R})-6-[(1~{S})-2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1-oxidanyl-ethyl]-3,4-bis(oxidanyl)-5-phosphonooxy-oxan-2-yl]oxy-3-oxidanyl-5-phosphonooxy-oxan-2-yl]oxy-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid, Lipopolysaccharide export system ATP-binding protein LptB, Lipopolysaccharide export system permease protein LptF, ... | | Authors: | Orlando, B.J, Li, Y, Liao, M. | | Deposit date: | 2018-09-18 | | Release date: | 2019-04-03 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structural basis of lipopolysaccharide extraction by the LptB2FGC complex.
Nature, 567, 2019
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7DFV
 | | Cryo-EM structure of plant NLR RPP1 tetramer core part | | Descriptor: | NAD+ hydrolase (NADase) | | Authors: | Ma, S.C, Lapin, D, Liu, L, Sun, Y, Song, W, Zhang, X.X, Logemann, E, Yu, D.L, Wang, J, Jirschitzka, J, Han, Z.F, SchulzeLefert, P, Parker, J.E, Chai, J.J. | | Deposit date: | 2020-11-10 | | Release date: | 2020-12-16 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.99 Å) | | Cite: | Direct pathogen-induced assembly of an NLR immune receptor complex to form a holoenzyme.
Science, 370, 2020
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5LYQ
 | | Crystal structure of the Retinoic Acid Receptor alpha in complex with a synthetic spiroketal agonist and a fragment of the TIF2 co-activator. | | Descriptor: | (2~{R})-6,6,9,9-tetramethylspiro[3,4,7,8-tetrahydrobenzo[g]chromene-2,2'-3,4-dihydrochromene]-6'-carboxylic acid, HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP, Retinoic acid receptor RXR-alpha | | Authors: | Andrei, S.A, Ottmann, C. | | Deposit date: | 2016-09-28 | | Release date: | 2017-04-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Designed Spiroketal Protein Modulation.
Angew. Chem. Int. Ed. Engl., 56, 2017
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4L5T
 | | Crystal structure of the tetrameric p202 HIN2 | | Descriptor: | Interferon-activable protein 202 | | Authors: | Yin, Q, Tian, Y, Wu, H. | | Deposit date: | 2013-06-11 | | Release date: | 2013-07-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.405 Å) | | Cite: | Molecular Mechanism for p202-Mediated Specific Inhibition of AIM2 Inflammasome Activation.
Cell Rep, 4, 2013
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8CGS
 | | Crystal structure of arsenite oxidase from Alcaligenes faecalis (Af Aio) bound to antimony oxyanion | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, ... | | Authors: | Engrola, F, Correia, M.A.S, Romao, M.J, Santos-Silva, T. | | Deposit date: | 2023-02-06 | | Release date: | 2023-07-12 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Arsenite oxidase in complex with antimonite and arsenite oxyanions: Insights into the catalytic mechanism.
J.Biol.Chem., 299, 2023
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4O3F
 | | Crystal Structure of mouse PGK1 3PG and terazosin(TZN) ternary complex | | Descriptor: | 3-PHOSPHOGLYCERIC ACID, Phosphoglycerate kinase 1, [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl][(2R)-tetrahydrofuran-2-yl]methanone | | Authors: | Li, X.L, Finci, I.L, Wang, J.H. | | Deposit date: | 2013-12-18 | | Release date: | 2014-10-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.106 Å) | | Cite: | Terazosin activates Pgk1 and Hsp90 to promote stress resistance.
Nat.Chem.Biol., 11, 2015
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8RQF
 | | Cryo-EM structure of human NTCP-Bulevirtide complex | | Descriptor: | Fab-specific nanobody, Heavy chain of Fab3, Light chain of Fab3, ... | | Authors: | Liu, H, Zakrzewicz, D, Nosol, K, Irobalieva, R.N, Mukherjee, S, Bang-Soerensen, R, Goldmann, N, Kunz, S, Rossi, L, Kossiakoff, A.A, Urban, S, Glebe, D, Geyer, J, Locher, K.P. | | Deposit date: | 2024-01-18 | | Release date: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.41 Å) | | Cite: | Cryo-EM structure of human NTCP-Bulevirtide complex
To Be Published
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8R5U
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8RWZ
 | | Open non-crosslinked structure Brd4BD2-MZ1-(NEDD8)-CRL2VHL | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Cullin-2, ... | | Authors: | Ciulli, A, Crowe, C, Nakacone, M.A. | | Deposit date: | 2024-02-05 | | Release date: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Open non-crosslinked structure Brd4BD2-MZ1-(NEDD8)-CRL2VHL
To Be Published
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7WUU
 | | CryoEM structure of loose sNS1 tetramer | | Descriptor: | Core protein | | Authors: | Shu, B, Lok, S.M. | | Deposit date: | 2022-02-09 | | Release date: | 2022-12-21 | | Last modified: | 2024-06-26 | | Method: | ELECTRON MICROSCOPY (8.3 Å) | | Cite: | CryoEM structures of the multimeric secreted NS1, a major factor for dengue hemorrhagic fever.
Nat Commun, 13, 2022
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8RT2
 | | Hen Egg White Lysozyme Crystallized with Bioassembler on Earth | | Descriptor: | 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, CHLORIDE ION, GADOLINIUM ATOM, ... | | Authors: | MacCarthy, C, Koudan, E.V, Petrov, S.V, Levin, A.A, Khesuani, Y.D, Borshchevskiy, V. | | Deposit date: | 2024-01-25 | | Release date: | 2024-03-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (0.8 Å) | | Cite: | Hen Egg White Lysozyme Crystallized with Bioassembler on Earth
To Be Published
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