6TG5
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6CHN
| Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)ethyl)phenoxy)piperidine-1-carboxylate | Descriptor: | DI(HYDROXYETHYL)ETHER, Phosphopantetheine adenylyltransferase, SULFATE ION, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6CCM
| Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-((3-bromobenzyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | Descriptor: | 2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, Phosphopantetheine adenylyltransferase, SULFATE ION | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-07 | Release date: | 2018-03-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria. J. Med. Chem., 61, 2018
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6CCS
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6CHO
| Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-2-((1-(3-(4-methoxyphenoxy)phenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | Descriptor: | 2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, Phosphopantetheine adenylyltransferase, SULFATE ION, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6CKW
| Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-((7-(((S)-2-amino-2-(2-methoxyphenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)-3-(3-chlorophenyl)propanenitrile | Descriptor: | (3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-03-01 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6CCO
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6CCQ
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6CHL
| Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile | Descriptor: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6CHQ
| Phosphopantetheine adenylyltransferase (CoaD) in complex with 2-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | Descriptor: | 2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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5C0S
| Crystal structure of a generation 4 influenza hemagglutinin stabilized stem in complex with the broadly neutralizing antibody CR6261 | Descriptor: | CR6261 antibody heavy chain, CR6261 antibody light chain, Hemagglutinin, ... | Authors: | Boyington, J.C, Kwong, P.D, Nabel, G.J, Mascola, J.R. | Deposit date: | 2015-06-12 | Release date: | 2015-09-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (4.3 Å) | Cite: | Hemagglutinin-stem nanoparticles generate heterosubtypic influenza protection. Nat. Med., 21, 2015
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8SAK
| BtCoV-422 in complex with neutralizing antibody JC57-11 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | McFadden, E, McLellan, J.S. | Deposit date: | 2023-04-01 | Release date: | 2023-10-04 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | A MERS-CoV antibody neutralizes a pre-emerging group 2c bat coronavirus. Sci Transl Med, 15, 2023
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5B7N
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6CHM
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6CCK
| Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile | Descriptor: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-07 | Release date: | 2018-03-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria. J. Med. Chem., 61, 2018
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6WJ0
| Crystal structure of Fab 54-4H03 | Descriptor: | Fab 54-4H03 heavy chain, Fab 54-4H03 light chain, GLYCEROL | Authors: | Wu, N.C, Wilson, I.A. | Deposit date: | 2020-04-11 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.802 Å) | Cite: | Convergent Evolution in Breadth of Two VH6-1-Encoded Influenza Antibody Clonotypes from a Single Donor. Cell Host Microbe, 28, 2020
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6WJ1
| Crystal structure of Fab 54-4H03 bound to H1 influenza hemagglutinin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Fab 54-4H03 heavy chain, ... | Authors: | Wu, N.C, Wilson, I.A. | Deposit date: | 2020-04-11 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.503 Å) | Cite: | Convergent Evolution in Breadth of Two VH6-1-Encoded Influenza Antibody Clonotypes from a Single Donor. Cell Host Microbe, 28, 2020
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6X3Y
| Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | Deposit date: | 2020-05-21 | Release date: | 2020-06-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J.Chem.Inf.Model., 60, 2020
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6X4N
| Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 24) | Descriptor: | (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | Deposit date: | 2020-05-22 | Release date: | 2020-06-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J.Chem.Inf.Model., 60, 2020
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7W3V
| Plant receptor like protein RXEG1 in complex with xyloglucanase XEG1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cell 12A endoglucanase, ... | Authors: | Sun, Y, Wang, Y, Zhang, X.X, Chen, Z.D, Xia, Y.Q, Sun, Y.J, Zhang, M.M, Xiao, Y, Han, Z.F, Wang, Y.C, Chai, J.J. | Deposit date: | 2021-11-26 | Release date: | 2022-06-22 | Last modified: | 2022-10-26 | Method: | ELECTRON MICROSCOPY (3.11 Å) | Cite: | Plant receptor-like protein activation by a microbial glycoside hydrolase. Nature, 610, 2022
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7W3T
| Cryo-EM structure of plant receptor like kinase NbBAK1 in RXEG1-BAK1-XEG1 complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Brassinosteroid insensitive 1-associated receptor kinase 1, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Sun, Y, Wang, Y, Zhang, X.X, Chen, Z.D, Xia, Y.Q, Sun, Y.J, Zhang, M.M, Xiao, Y, Han, Z.F, Wang, Y.C, Chai, J.J. | Deposit date: | 2021-11-26 | Release date: | 2022-06-22 | Last modified: | 2022-10-26 | Method: | ELECTRON MICROSCOPY (3.59 Å) | Cite: | Plant receptor-like protein activation by a microbial glycoside hydrolase. Nature, 610, 2022
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6WIK
| Cryo-EM structure of SLC40/ferroportin with Fab in the presence of hepcidin | Descriptor: | 11F9 Fab heavy-chain, 11F9 Fab light-chain, Solute carrier family 40 protein | Authors: | Shen, J, Ren, Z, Pan, Y, Gao, S, Yan, N, Zhou, M. | Deposit date: | 2020-04-10 | Release date: | 2020-11-11 | Last modified: | 2022-08-31 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structural basis of ion transport and inhibition in ferroportin. Nat Commun, 11, 2020
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6X4O
| Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (compound 21) | Descriptor: | (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | Deposit date: | 2020-05-22 | Release date: | 2020-06-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J.Chem.Inf.Model., 60, 2020
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6CCN
| Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-2,4-dihydroxy-N-(2-(4-hydroxy-1H-benzo[d]imidazol-2-yl)ethyl)-3,3-dimethylbutanamide | Descriptor: | (2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide, Phosphopantetheine adenylyltransferase, SULFATE ION | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-07 | Release date: | 2018-03-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria. J. Med. Chem., 61, 2018
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6CCL
| Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 1-benzyl-1H-imidazo[4,5-b]pyridine | Descriptor: | 1-benzyl-1H-imidazo[4,5-b]pyridine, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-07 | Release date: | 2018-03-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria. J. Med. Chem., 61, 2018
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