4WGI
 
 | | A Single Diastereomer of a Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1) | | Descriptor: | (2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid, FORMIC ACID, MAGNESIUM ION, ... | | Authors: | Clifton, M.C, Fairman, J.W, Fang, C, D'Souza, B, Fulroth, B, Leed, A, McCarren, P, Wang, L, Wang, Y, Kaushik, V, Palmer, M, Wei, G, Golub, T.R, Hubbard, B.K, Serrano-Wu, M.H. | | Deposit date: | 2014-09-18 | | Release date: | 2014-11-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Single Diastereomer of a Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1).
Acs Med.Chem.Lett., 5, 2014
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8YYP
 | | Crystal structure of PtmB in complex with cyclo-(L-Trp-L-Trp) and Adenine | | Descriptor: | (3S,6S)-3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione, ADENINE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Zhang, Z.Y, Qu, X.D, Duan, B.R, Wei, G.Z. | | Deposit date: | 2024-04-04 | | Release date: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A nucleobase-driven P450 peroxidase system enables regio- and stereo-specific formation of C─C and C─N bonds.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8YZA
 | | Crystal structure of PtmB in complex with cyclo-(L-Trp-L-Trp) and Guanine | | Descriptor: | (3S,6S)-3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione, GUANINE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Zhang, Z.Y, Qu, X.D, Duan, B.R, Wei, G.Z. | | Deposit date: | 2024-04-06 | | Release date: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A nucleobase-driven P450 peroxidase system enables regio- and stereo-specific formation of C─C and C─N bonds.
Proc.Natl.Acad.Sci.USA, 121, 2024
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5F6D
 | | Crystal structure of Ubc9 (K48A/K49A/E54A) complexed with Fragment 6 | | Descriptor: | 6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide, SUMO-conjugating enzyme UBC9 | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-05 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.553 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5F6W
 | | Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 1 (biphenol) | | Descriptor: | 2-(2-hydroxyphenyl)phenol, SUMO-conjugating enzyme UBC9 | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-07 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5F6V
 | | Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 1 (biphenol from fragment cocktail screen) | | Descriptor: | 2-(2-hydroxyphenyl)phenol, SUMO-conjugating enzyme UBC9 | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-07 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.492 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5F6X
 | | Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 2 (mercaptobenzoxazole from cocktail screen) | | Descriptor: | 5-chloranyl-3~{H}-1,3-benzoxazole-2-thione, SUMO-conjugating enzyme UBC9 | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-07 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5F6E
 | | Crystal Structure of human Ubc9 (K48A/K49A/E54A) | | Descriptor: | 1,2-ETHANEDIOL, SUMO-conjugating enzyme UBC9 | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, Z, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-05 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5F6U
 | | Crystal Structure of Ubc9 (K48A/K49A/E54A) complexed with Fragment 8 (JSS190B146) | | Descriptor: | SUMO-conjugating enzyme UBC9, ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, Z, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-07 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.552 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5F6Y
 | | Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 2 (mercaptobenzoxazole) | | Descriptor: | 5-chloranyl-3~{H}-1,3-benzoxazole-2-thione, SUMO-conjugating enzyme UBC9 | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-07 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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8YY7
 | | Crystal structure of PtmB in complex with cyclo-(L-Trp-L-Trp) and Hypoxanthine | | Descriptor: | (3S,6S)-3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione, HYPOXANTHINE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Zhang, Z.Y, Qu, X.D, Duan, B.R, Wei, G.Z. | | Deposit date: | 2024-04-03 | | Release date: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A nucleobase-driven P450 peroxidase system enables regio- and stereo-specific formation of C─C and C─N bonds
Proc.Natl.Acad.Sci.USA, 2024
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8YXT
 | | Crystal structure of PtmB | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, PtmB | | Authors: | Zhang, Z.Y, Qu, X.D, Duan, B.R, Wei, G.Z. | | Deposit date: | 2024-04-02 | | Release date: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A nucleobase-driven P450 peroxidase system enables regio- and stereo-specific formation of C─C and C─N bonds
Proc.Natl.Acad.Sci.USA, 2024
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8YZ8
 | | Crystal structure of PtmB in complex with Adenine | | Descriptor: | ADENINE, PROTOPORPHYRIN IX CONTAINING FE, PtmB | | Authors: | Zhang, Z.Y, Qu, X.D, Duan, B.R, Wei, G.Z. | | Deposit date: | 2024-04-06 | | Release date: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | A nucleobase-driven P450 peroxidase system enables regio- and stereo-specific formation of C─C and C─N bonds
Proc.Natl.Acad.Sci.USA, 2024
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5KVT
 | | THE STRUCTURE OF TRKA KINASE DOMAIN BOUND TO THE INHIBITOR ENTRECTINIB | | Descriptor: | Entrectinib, GLYCEROL, High affinity nerve growth factor receptor | | Authors: | Jin, L, Yan, S, Wei, G, Li, G, Harris, J, Vernier, J.-M. | | Deposit date: | 2016-07-15 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Antitumor Activity and Safety of the Pan-TRK, ROS1, and ALK inhibitor Entrectinib (RXDX-101): Combined Results from Two Phase I Trials
To Be Published
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3FKU
 | | Crystal structure of influenza hemagglutinin (H5) in complex with a broadly neutralizing antibody F10 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, Neutralizing antibody F10, ... | | Authors: | Hwang, W.C, Santelli, E, Stec, B, Wei, G, Cadwell, G, Bankston, L.A, Sui, J, Perez, S, Aird, D, Chen, L.M, Ali, M, Murakami, A, Yammanuru, A, Han, T, Cox, N, Donis, R.O, Liddington, R.C, Marasco, W.A. | | Deposit date: | 2008-12-17 | | Release date: | 2009-02-24 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural and functional bases for broad-spectrum neutralization of avian and human influenza A viruses.
Nat.Struct.Mol.Biol., 16, 2009
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4AC5
 | | Lipidic sponge phase crystal structure of the Bl. viridis reaction centre solved using serial femtosecond crystallography | | Descriptor: | 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, BACTERIOPHEOPHYTIN B, ... | | Authors: | Johansson, L.C, Arnlund, D, White, T.A, Katona, G, DePonte, D.P, Weierstall, U, Doak, R.B, Shoeman, R.L, Lomb, L, Malmerberg, E, Davidsson, J, Nass, K, Liang, M, Andreasson, J, Aquila, A, Bajt, S, Barthelmess, M, Barty, A, Bogan, M.J, Bostedt, C, Bozek, J.D, Caleman, C, Coffee, R, Coppola, N, Ekeberg, T, Epp, S.W, Erk, B, Fleckenstein, H, Foucar, L, Graafsma, H, Gumprecht, L, Hajdu, J, Hampton, C.Y, Hartmann, R, Hartmann, A, Hauser, G, Hirsemann, H, Holl, P, Hunter, M.S, Kassemeyer, S, Kimmel, N, Kirian, R.A, Maia, F.R.N.C, Marchesini, S, Martin, A.V, Reich, C, Rolles, D, Rudek, B, Rudenko, A, Schlichting, I, Schulz, J, Seibert, M.M, Sierra, R, Soltau, H, Starodub, D, Stellato, F, Stern, S, Struder, L, Timneanu, N, Ullrich, J, Wahlgren, W.Y, Wang, X, Weidenspointner, G, Wunderer, C, Fromme, P, Chapman, H.N, Spence, J.C.H, Neutze, R. | | Deposit date: | 2011-12-14 | | Release date: | 2012-02-15 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (8.2 Å) | | Cite: | Lipidic Phase Membrane Protein Serial Femtosecond Crystallography.
Nat.Methods, 9, 2012
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7B5I
 | | Cryo-EM structure of the contractile injection system cap complex from Anabaena PCC7120 | | Descriptor: | All3324 protein, All3325 protein, All3326 protein, ... | | Authors: | Eisenstein, F, Weiss, G.L, Pilhofer, M. | | Deposit date: | 2020-12-03 | | Release date: | 2022-02-23 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structure of a thylakoid-anchored contractile injection system in multicellular cyanobacteria.
Nat Microbiol, 7, 2022
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7B5H
 | | Cryo-EM structure of the contractile injection system base plate from Anabaena PCC7120 | | Descriptor: | All3314 protein, All3315 protein, All3316 protein, ... | | Authors: | Eisenstein, F, Weiss, G.L, Pilhofer, M. | | Deposit date: | 2020-12-03 | | Release date: | 2022-02-23 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structure of a thylakoid-anchored contractile injection system in multicellular cyanobacteria.
Nat Microbiol, 7, 2022
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3PCQ
 | | Femtosecond X-ray protein Nanocrystallography | | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | | Authors: | Chapman, H.N, Fromme, P, Barty, A, White, T.A, Kirian, R.A, Aquila, A, Hunter, M.S, Schulz, J, Deponte, D.P, Weierstall, U, Doak, R.B, Maia, F.R.N.C, Martin, A.V, Schlichting, I, Lomb, L, Coppola, N, Shoeman, R.L, Epp, S.W, Hartmann, R, Rolles, D, Rudenko, A, Foucar, L, Kimmel, N, Weidenspointner, G, Holl, P, Liang, M, Barthelmess, M, Caleman, C, Boutet, S, Bogan, M.J, Krzywinski, J, Bostedt, C, Bajt, S, Gumprecht, L, Rudek, B, Erk, B, Schmidt, C, Homke, A, Reich, C, Pietschner, D, Struder, L, Hauser, G, Gorke, H, Ullrich, J, Herrmann, S, Schaller, G, Schopper, F, Soltau, H, Kuhnel, K.-U, Messerschmidt, M, Bozek, J.D, Hau-Riege, S.P, Frank, M, Hampton, C.Y, Sierra, R, Starodub, D, Williams, G.J, Hajdu, J, Timneanu, N, Seibert, M.M, Andreasson, J, Rocker, A, Jonsson, O, Svenda, M, Stern, S, Nass, K, Andritschke, R, Schroter, C.-D, Krasniqi, F, Bott, M, Schmidt, K.E, Wang, X, Grotjohann, I, Holton, J.M, Barends, T.R.M, Neutze, R, Marchesini, S, Fromme, R, Schorb, S, Rupp, D, Adolph, M, Gorkhover, T, Andersson, I, Hirsemann, H, Potdevin, G, Graafsma, H, Nilsson, B, Spence, J.C.H. | | Deposit date: | 2010-10-21 | | Release date: | 2011-02-02 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (8.984 Å) | | Cite: | Femtosecond X-ray protein nanocrystallography.
Nature, 470, 2011
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5D3H
 | | First bromodomain of BRD4 bound to inhibitor XD29 | | Descriptor: | Bromodomain-containing protein 4, N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-4-(hydroxyacetyl)-5-methyl-1H-pyrrole-2-carboxamide | | Authors: | Wohlwend, D, Huegle, M, Weitzel, G. | | Deposit date: | 2015-08-06 | | Release date: | 2016-01-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
J.Med.Chem., 59, 2016
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9FLX
 | | CryoEM structure of the fragment-4 (4074-4421) in the grappling hook protein A (GhpA) in the bacterium Aureispira sp. CCB-QB1 | | Descriptor: | The grappling hook protein A in the bacterium Aureispira sp. CCB-QB1 | | Authors: | Lien, Y.-W, Amendola, D, Lee, K.S, Bartlau, N, Xu, J, Furusawa, G, Polz, M.F, Stocker, R, Weiss, G.L, Pilhofer, M. | | Deposit date: | 2024-06-05 | | Release date: | 2024-10-16 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Mechanism of bacterial predation via ixotrophy.
Science, 386, 2024
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9G8B
 | | CryoEM structure of the fragment-2 (2892-3236) in the grappling hook protein A (GhpA) in the bacterium Aureispira sp. CCB-QB1 | | Descriptor: | The grappling hook protein A (GhpA) in the bacterium Aureispira sp. CCB-QB1 | | Authors: | Lien, Y.-W, Amendola, D, Lee, K.S, Bartlau, N, Xu, J, Furusawa, G, Polz, M.F, Stocker, R, Weiss, G.L, Pilhofer, M. | | Deposit date: | 2024-07-23 | | Release date: | 2024-10-16 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Mechanism of bacterial predation via ixotrophy.
Science, 386, 2024
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9FLV
 | | CryoEM structure of the fragment-5 (2393-2807) in the grappling hook protein A (GhpA) in the bacterium Aureispira sp. CCB-QB1 | | Descriptor: | The grappling hook protein A (GhpA) in the bacterium Aureispira sp. CCB-QB1 | | Authors: | Lien, Y.-W, Amendola, D, Lee, K.S, Bartlau, N, Xu, J, Furusawa, G, Polz, M.F, Stocker, R, Weiss, G.L, Pilhofer, M. | | Deposit date: | 2024-06-05 | | Release date: | 2024-10-16 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Mechanism of bacterial predation via ixotrophy.
Science, 386, 2024
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9FLP
 | | CryoEM structure of the neck (1403-2314) in the grappling hook protein A (GhpA) in the bacterium Aureispira sp. CCB-QB1 | | Descriptor: | The grappling hook protein A in the bacterium Aureispira sp. CCB-QB1 | | Authors: | Lien, Y.-W, Amendola, D, Lee, K.S, Bartlau, N, Xu, J, Furusawa, G, Polz, M.F, Stocker, R, Weiss, G.L, Pilhofer, M. | | Deposit date: | 2024-06-05 | | Release date: | 2024-10-16 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Mechanism of bacterial predation via ixotrophy.
Science, 386, 2024
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9FLW
 | | CryoEM structure of the fragment-6 (3571-4078) in the grappling hook protein A (GhpA) in the bacterium Aureispira sp. CCB-QB1 | | Descriptor: | The grappling hook protein A (GhpA) in the bacterium Aureispira sp. CCB-QB1 | | Authors: | Lien, Y.-W, Amendola, D, Lee, K.S, Bartlau, N, Xu, J, Furusawa, G, Polz, M.F, Stocker, R, Weiss, G.L, Pilhofer, M. | | Deposit date: | 2024-06-05 | | Release date: | 2024-10-16 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Mechanism of bacterial predation via ixotrophy.
Science, 386, 2024
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