3PM3
 
 | | Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor | | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | | Deposit date: | 2010-11-16 | | Release date: | 2011-12-07 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
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4FGV
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4FEE
 | | High-resolution structure of pyruvate oxidase in complex with reaction intermediate 2-hydroxyethyl-thiamin diphosphate carbanion-enamine, crystal B | | Descriptor: | 2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Meyer, D, Neumann, P, Koers, E, Sjuts, H, Luedtke, S, Sheldrick, G.M, Ficner, R, Tittmann, K. | | Deposit date: | 2012-05-30 | | Release date: | 2012-06-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Unexpected tautomeric equilibria of the carbanion-enamine intermediate in pyruvate oxidase highlight unrecognized chemical versatility of thiamin.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4FEG
 | | High-resolution structure of pyruvate oxidase in complex with reaction intermediate 2-hydroxyethyl-thiamin diphosphate carbanion-enamine, crystal A | | Descriptor: | 2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Meyer, D, Neumann, P, Koers, E, Sjuts, H, Luedtke, S, Sheldrick, G.M, Ficner, R, Tittmann, K. | | Deposit date: | 2012-05-30 | | Release date: | 2012-06-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Unexpected tautomeric equilibria of the carbanion-enamine intermediate in pyruvate oxidase highlight unrecognized chemical versatility of thiamin.
Proc.Natl.Acad.Sci.USA, 109, 2012
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8OFO
 | | Structure of Enterococcus faecium CdaA | | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, Diadenylate cyclase | | Authors: | Garbers, T.B, Neumann, P, Ficner, R. | | Deposit date: | 2023-03-16 | | Release date: | 2023-06-21 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis.
Acta Crystallogr.,Sect.F, 80, 2024
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8OFJ
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8OMR
 | | Human tRNA guanine transglycosylase (TGT) bound to tRNAAsp | | Descriptor: | 9-DEAZAGUANINE, Queuine tRNA-ribosyltransferase accessory subunit 2, Queuine tRNA-ribosyltransferase catalytic subunit 1, ... | | Authors: | Sievers, K, Neumann, P, Susac, L, Trowitzsch, S, Tampe, R, Ficner, R. | | Deposit date: | 2023-03-31 | | Release date: | 2023-12-20 | | Last modified: | 2025-07-09 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural and functional insights into tRNA recognition by human tRNA guanine transglycosylase.
Structure, 32, 2024
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8OF6
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8OGP
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B03 | | Descriptor: | 2-[(1~{S})-1-azanylpropyl]phenol, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | | Authors: | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | Deposit date: | 2023-03-20 | | Release date: | 2024-03-27 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis.
Acta Crystallogr.,Sect.F, 80, 2024
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8OGR
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B07 | | Descriptor: | Cyclic di-AMP synthase CdaA, MAGNESIUM ION, N-[3-(diethylamino)phenyl]ethanamide | | Authors: | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | Deposit date: | 2023-03-20 | | Release date: | 2024-03-27 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis.
Acta Crystallogr.,Sect.F, 80, 2024
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8OGU
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry C07 | | Descriptor: | 3,4-dihydro-1~{H}-quinolin-2-one, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | | Authors: | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | Deposit date: | 2023-03-20 | | Release date: | 2024-03-27 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis.
Acta Crystallogr.,Sect.F, 80, 2024
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8OGW
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D02 | | Descriptor: | Cyclic di-AMP synthase CdaA, MAGNESIUM ION, ~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide | | Authors: | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | Deposit date: | 2023-03-20 | | Release date: | 2024-03-27 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis.
Acta Crystallogr.,Sect.F, 80, 2024
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8OH1
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry E04 | | Descriptor: | 3-phenyl-1,2-oxazol-5-amine, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | | Authors: | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | Deposit date: | 2023-03-20 | | Release date: | 2024-03-27 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis.
Acta Crystallogr.,Sect.F, 80, 2024
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8OGK
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8OGN
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry A09 | | Descriptor: | Cyclic di-AMP synthase CdaA, MAGNESIUM ION, [1,2]thiazolo[5,4-b]pyridin-3-amine | | Authors: | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | Deposit date: | 2023-03-20 | | Release date: | 2024-03-27 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis.
Acta Crystallogr.,Sect.F, 80, 2024
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8OGQ
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B06 | | Descriptor: | (1S)-1-(4-nitrophenyl)ethan-1-ol, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | | Authors: | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | Deposit date: | 2023-03-20 | | Release date: | 2024-03-27 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis.
Acta Crystallogr.,Sect.F, 80, 2024
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8OGT
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry C04 | | Descriptor: | 2-hydrazinyl-4-methoxypyrimidine, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | | Authors: | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | Deposit date: | 2023-03-20 | | Release date: | 2024-03-27 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis.
Acta Crystallogr.,Sect.F, 80, 2024
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8OGV
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry C08 | | Descriptor: | (3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | | Authors: | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | Deposit date: | 2023-03-20 | | Release date: | 2024-03-27 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis.
Acta Crystallogr.,Sect.F, 80, 2024
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8OH0
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D08 | | Descriptor: | 1-(2-ethylsulfonylethyl)-1,3,3-trimethyl-urea, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | | Authors: | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | Deposit date: | 2023-03-20 | | Release date: | 2024-03-27 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis.
Acta Crystallogr.,Sect.F, 80, 2024
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8OGZ
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D06 | | Descriptor: | (3-methoxyphenyl)-pyrrol-1-yl-methanone, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | | Authors: | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | Deposit date: | 2023-03-20 | | Release date: | 2024-03-27 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis.
Acta Crystallogr.,Sect.F, 80, 2024
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8OGM
 | | Crystal structure of CdaA from Bacillus subtilis | | Descriptor: | Cyclic di-AMP synthase CdaA | | Authors: | Garbers, T.B, Neumann, P, Weiss, M.S, Wollenhaupt, J, Ficner, R. | | Deposit date: | 2023-03-20 | | Release date: | 2024-03-27 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis.
Acta Crystallogr.,Sect.F, 80, 2024
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8OGO
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry A12 | | Descriptor: | 3-(propan-2-yl)-1,2,4-oxadiazol-5(4H)-one, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | | Authors: | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | Deposit date: | 2023-03-20 | | Release date: | 2024-03-27 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis.
Acta Crystallogr.,Sect.F, 80, 2024
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8OGS
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B08 | | Descriptor: | Cyclic di-AMP synthase CdaA, MAGNESIUM ION, ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate | | Authors: | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | Deposit date: | 2023-03-20 | | Release date: | 2024-03-27 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis.
Acta Crystallogr.,Sect.F, 80, 2024
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8OGY
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D04 | | Descriptor: | Cyclic di-AMP synthase CdaA, MAGNESIUM ION, methyl 4-fluoro-L-phenylalaninate | | Authors: | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | Deposit date: | 2023-03-20 | | Release date: | 2024-03-27 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis.
Acta Crystallogr.,Sect.F, 80, 2024
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8OHJ
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry G08 | | Descriptor: | Cyclic di-AMP synthase CdaA, MAGNESIUM ION, N-ethyl-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide | | Authors: | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | Deposit date: | 2023-03-21 | | Release date: | 2024-04-03 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis.
Acta Crystallogr.,Sect.F, 80, 2024
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