2BF4
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![BU of 2bf4 by Molmil](/molmil-images/mine/2bf4) | A second FMN-binding site in yeast NADPH-cytochrome P450 reductase suggests a novel mechanism of electron transfer by diflavin reductases. | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Podust, L.M, Lepesheva, G.I, Kim, Y, Yermalitskaya, L.V, Yermalitsky, V.N, Lamb, D.C, Kelly, S.L, Waterman, M.R. | Deposit date: | 2004-12-03 | Release date: | 2006-01-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A Second Fmn-Binding Site in Yeast Nadph-Cytochrome P450 Reductase Suggests a Mechanism of Electron Transfer by Diflavin Reductases. Structure, 14, 2006
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5DAR
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6QFM
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![BU of 6qfm by Molmil](/molmil-images/mine/6qfm) | Structure of human Mcl-1 in complex with PUMA BH3 peptide | Descriptor: | Bcl-2-binding component 3, CHLORIDE ION, Induced myeloid leukemia cell differentiation protein Mcl-1, ... | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | Deposit date: | 2019-01-10 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega, 4, 2019
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4ANC
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![BU of 4anc by Molmil](/molmil-images/mine/4anc) | CRYSTAL FORM I OF THE D93N MUTANT OF NUCLEOSIDE DIPHOSPHATE KINASE FROM MYCOBACTERIUM TUBERCULOSIS | Descriptor: | NUCLEOSIDE DIPHOSPHATE KINASE | Authors: | Georgescauld, F, Moynie, L, Habersetzer, J, Lascu, I, Dautant, A. | Deposit date: | 2012-03-16 | Release date: | 2013-03-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Intersubunit Ionic Interactions Stabilize the Nucleoside Diphosphate Kinase of Mycobacterium Tuberculosis. Plos One, 8, 2013
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5FQC
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![BU of 5fqc by Molmil](/molmil-images/mine/5fqc) | Crystal structure of the metallo-beta-lactamase VIM-2 with 2C | Descriptor: | (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, BETA-LACTAMASE, DIMETHYL SULFOXIDE, ... | Authors: | Brem, J, Cain, R, McDonough, M.A, Clifton, I.J, Fishwick, C.W.G, Schofield, C.J. | Deposit date: | 2015-12-08 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.449 Å) | Cite: | Structural basis of metallo-beta-lactamase, serine-beta-lactamase and penicillin-binding protein inhibition by cyclic boronates. Nat Commun, 7, 2016
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2C5V
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![BU of 2c5v by Molmil](/molmil-images/mine/2c5v) | Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design | Descriptor: | 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE, ALA-ALA-ABA-ARG-SER-LEU-ILE-PFF-NH2, CELL DIVISION PROTEIN KINASE 2, ... | Authors: | Kontopidis, G, McInnes, C, Pandalaneni, S.R, McNae, I, Gibson, D, Mezna, M, Thomas, M, Wood, G, Wang, S, Walkinshaw, M.D, Fischer, P.M. | Deposit date: | 2005-11-02 | Release date: | 2006-03-01 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Differential Binding of Inhibitors to Active and Inactive Cdk2 Provides Insights for Drug Design. Chem.Biol., 13, 2006
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5HAU
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![BU of 5hau by Molmil](/molmil-images/mine/5hau) | Crystal structure of antimicrobial peptide Bac7(1-19) bound to the Thermus thermophilus 70S ribosome | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Gagnon, M.G, Roy, R.N, Lomakin, I.B, Florin, T, Mankin, A.S, Steitz, T.A. | Deposit date: | 2015-12-30 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structures of proline-rich peptides bound to the ribosome reveal a common mechanism of protein synthesis inhibition. Nucleic Acids Res., 44, 2016
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2C5N
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![BU of 2c5n by Molmil](/molmil-images/mine/2c5n) | Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE | Authors: | Kontopidis, G, McInnes, C, Pandalaneni, S.R, McNae, I, Gibson, D, Mezna, M, Thomas, M, Wood, G, Wang, S, Walkinshaw, M.D, Fischer, P.M. | Deposit date: | 2005-10-30 | Release date: | 2006-03-01 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Differential Binding of Inhibitors to Active and Inactive Cdk2 Provides Insights for Drug Design. Chem.Biol., 13, 2006
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2XH5
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![BU of 2xh5 by Molmil](/molmil-images/mine/2xh5) | Structure of 4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4- yl)piperidin-4-amine bound to PKB | Descriptor: | 4-(4-tert-butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium, GLYCOGEN SYNTHASE KINASE-3 BETA, RAC-BETA SERINE/THREONINE-PROTEIN KINASE | Authors: | Davies, T.G, McHardy, T, Caldwell, J.J, Cheung, K.M, Hunter, L.J, Taylor, K, Rowlands, M, Ruddle, R, Henley, A, Brandon, A.D, Valenti, M, Fazal, L, Seavers, L, Raynaud, F.I, Eccles, S.A, Aherne, G.W, Garrett, M.D, Collins, I. | Deposit date: | 2010-06-09 | Release date: | 2010-06-16 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Discovery of 4-Amino-1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Piperidine-4-Carboxamides as Selective, Orally Active Inhibitors of Protein Kinase B (Akt). J.Med.Chem., 53, 2010
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6HHI
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![BU of 6hhi by Molmil](/molmil-images/mine/6hhi) | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 30b | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | Deposit date: | 2018-08-28 | Release date: | 2019-02-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt. Chem Sci, 10, 2019
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2BR3
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![BU of 2br3 by Molmil](/molmil-images/mine/2br3) | cmcI-D160 Mg | Descriptor: | CEPHALOSPORIN HYDROXYLASE CMCI, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | Authors: | Oster, L.M, Lester, D.R, Terwisscha van Scheltinga, A, Svenda, M, Genereux, C, Andersson, I. | Deposit date: | 2005-05-01 | Release date: | 2006-03-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Insights Into Cephamycin Biosynthesis: The Crystal Structure of Cmci from Streptomyces Clavuligerus. J.Mol.Biol., 358, 2006
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8AIC
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![BU of 8aic by Molmil](/molmil-images/mine/8aic) | |
6KNS
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![BU of 6kns by Molmil](/molmil-images/mine/6kns) | Crystal structure of the metallo-beta-lactamase fold protein YhfI from Bacillus subtilis (space group I4122) | Descriptor: | CALCIUM ION, Putative metal-dependent hydrolase, ZINC ION | Authors: | Na, H.W, Namgung, B, Song, W.S, Yoon, S.I. | Deposit date: | 2019-08-07 | Release date: | 2019-09-18 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural and biochemical analyses of the metallo-beta-lactamase fold protein YhfI from Bacillus subtilis. Biochem.Biophys.Res.Commun., 519, 2019
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4KQQ
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![BU of 4kqq by Molmil](/molmil-images/mine/4kqq) | CRYSTAL STRUCTURE OF PENICILLIN-BINDING PROTEIN 3 FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH (5S)-Penicilloic Acid | Descriptor: | (2S,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Nettleship, J.E, Stuart, D.I, Owens, R.J, Ren, J. | Deposit date: | 2013-05-15 | Release date: | 2013-11-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Binding of (5S)-Penicilloic Acid to Penicillin Binding Protein 3. Acs Chem.Biol., 8, 2013
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4C35
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![BU of 4c35 by Molmil](/molmil-images/mine/4c35) | PKA-S6K1 Chimera with compound 1 (NU1085) bound | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | Authors: | Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M. | Deposit date: | 2013-08-21 | Release date: | 2013-10-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design. Oncotarget, 4, 2013
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6HWP
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![BU of 6hwp by Molmil](/molmil-images/mine/6hwp) | |
6UGB
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![BU of 6ugb by Molmil](/molmil-images/mine/6ugb) | C3 symmetric peptide design number 2, Baby Basil | Descriptor: | C3 symmetric peptide design number 2, Baby Basil, CHLORIDE ION, ... | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | Deposit date: | 2019-09-26 | Release date: | 2020-12-02 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6XKF
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![BU of 6xkf by Molmil](/molmil-images/mine/6xkf) | The crystal structure of 3CL MainPro of SARS-CoV-2 with oxidized Cys145 (Sulfenic acid cysteine). | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION | Authors: | Tan, K, Maltseva, N.I, Welk, L.F, Jedrzejczak, R.P, Coates, L, Kovalevskyi, A.Y, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-06-26 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The crystal structure of 3CL MainPro of SARS-CoV-2 with oxidized Cys145 (Sulfenic acid cysteine). To Be Published
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4C33
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![BU of 4c33 by Molmil](/molmil-images/mine/4c33) | PKA-S6K1 Chimera Apo | Descriptor: | CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA | Authors: | Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M. | Deposit date: | 2013-08-21 | Release date: | 2013-10-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design. Oncotarget, 4, 2013
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3FO5
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![BU of 3fo5 by Molmil](/molmil-images/mine/3fo5) | Human START domain of Acyl-coenzyme A thioesterase 11 (ACOT11) | Descriptor: | 3,3',3''-phosphanetriyltripropanoic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Siponen, M.I, Lehtio, L, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Thorsell, A.G, Tresaugues, L, Van-Den-Berg, S, Weigelt, J, Welin, M, Wikstrom, M, Wisniewska, M, Shueler, H, Structural Genomics Consortium (SGC) | Deposit date: | 2008-12-27 | Release date: | 2009-02-24 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Comparative structural analysis of lipid binding START domains. Plos One, 6, 2011
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2BM9
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![BU of 2bm9 by Molmil](/molmil-images/mine/2bm9) | cmcI-N160 in complex with SAM | Descriptor: | CEPHALOSPORIN HYDROXYLASE CMCI, S-ADENOSYLMETHIONINE | Authors: | Oster, L.M, Lester, D.R, Terwisscha Van Scheltinga, A, Svenda, M, Genereux, C, Andersson, I. | Deposit date: | 2005-03-10 | Release date: | 2006-03-09 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Insights Into Cephamycin Biosynthesis: The Crystal Structure of Cmci from Streptomyces Clavuligerus J.Mol.Biol., 358, 2006
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2XNT
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![BU of 2xnt by Molmil](/molmil-images/mine/2xnt) | Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors | Descriptor: | (2S)-2-[(4-CHLOROBENZYL)OXY]-2-PHENYLETHANAMINE, BROMIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR | Authors: | Rucktooa, P, Akdemir, A, deEsch, I, Sixma, T.K. | Deposit date: | 2010-08-06 | Release date: | 2011-08-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.21 Å) | Cite: | Acetylcholine Binding Protein (Achbp) as Template for Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands for the Nicotinic Receptors. Bioorg.Med.Chem., 19, 2011
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2BR4
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![BU of 2br4 by Molmil](/molmil-images/mine/2br4) | cmcI-D160 Mg-SAM | Descriptor: | CEPHALOSPORIN HYDROXYLASE CMCI, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | Authors: | Oster, L.M, Lester, D.R, Terwisscha van Scheltinga, A, Svenda, M, Genereux, C, Andersson, I. | Deposit date: | 2005-05-01 | Release date: | 2006-03-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Insights Into Cephamycin Biosynthesis: The Crystal Structure of Cmci from Streptomyces Clavuligerus. J.Mol.Biol., 358, 2006
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2FX7
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![BU of 2fx7 by Molmil](/molmil-images/mine/2fx7) | Crystal structure of hiv-1 neutralizing human fab 4e10 in complex with a 16-residue peptide encompassing the 4e10 epitope on gp41 | Descriptor: | Fab 4E10, Fragment of HIV glycoprotein (GP41), GLYCEROL | Authors: | Cardoso, R.M.F, Brunel, F.M, Ferguson, S, Burton, D.R, Dawson, P.E, Wilson, I.A. | Deposit date: | 2006-02-03 | Release date: | 2006-12-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Structural basis of enhanced binding of extended and helically constrained peptide epitopes of the broadly neutralizing HIV-1 antibody 4E10. J.Mol.Biol., 365, 2007
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6QTA
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![BU of 6qta by Molmil](/molmil-images/mine/6qta) | Crystal structure of Rea1-MIDAS/Rsa4-UBL complex from Chaetomium thermophilum | Descriptor: | GLYCEROL, MAGNESIUM ION, Midasin,Midasin, ... | Authors: | Ahmed, Y.L, Thoms, M, Hurt, E, Sinning, I. | Deposit date: | 2019-02-22 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystal structures of Rea1-MIDAS bound to its ribosome assembly factor ligands resembling integrin-ligand-type complexes. Nat Commun, 10, 2019
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