7V18
 
 | | Factor XIa in Complex with Compound 3f | | Descriptor: | 2-[(1~{R})-3-[bis(fluoranyl)methoxy]-1-[4-(3-methyl-1,2,3-triazol-4-yl)pyrazol-1-yl]propyl]-5-[3-chloranyl-6-(4-chloranyl-1,2,3-triazol-1-yl)-2-fluoranyl-phenyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.732 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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7V14
 | | Factor XIa in Complex with Compound 2h | | Descriptor: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Cedervall, P, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.697 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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7V13
 | | Factor XIa in Complex with Compound 2g | | Descriptor: | 3-chloranyl-4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-5-fluoranyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Milligan, C.M, Cedervall, P. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.589 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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7V17
 | | Factor XIa in Complex with Compound 2k | | Descriptor: | 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Milligan, C.M, Cedervall, P. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.522 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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7V0Z
 | | Factor XIa in Complex with Compound 2a | | Descriptor: | Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate | | Authors: | Shaffer, P.L, Spurlino, J, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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4MPG
 | | Crystal structure of human glutathione transferase theta-2, complex with glutathione and unknown ligand, target EFI-507257 | | Descriptor: | FORMIC ACID, GLUTATHIONE, Glutathione S-transferase theta-2, ... | | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Imker, H.J, Al Obaidi, N, Stead, M, Love, J, Gerlt, J.A, Armstrong, R.N, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-09-12 | | Release date: | 2013-09-25 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.951 Å) | | Cite: | Crystal Structure of Human Glutathione S-Transferase Theta-2 (Target EFI-507257)
To be Published
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5XF9
 | | Crystal structure of NAD+-reducing [NiFe]-hydrogenase in the air-oxidized state | | Descriptor: | CARBONMONOXIDE-(DICYANO) IRON, FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Shomura, Y, Taketa, M, Nakashima, H, Tai, H, Nakagawa, H, Ikeda, Y, Ishii, M, Igarashi, Y, Nishihara, H, Yoon, K.S, Ogo, S, Hirota, S, Higuchi, Y. | | Deposit date: | 2017-04-09 | | Release date: | 2017-08-23 | | Last modified: | 2017-09-20 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Structural basis of the redox switches in the NAD(+)-reducing soluble [NiFe]-hydrogenase
Science, 357, 2017
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7V11
 | | Factor XIa in Complex with Compound 2e | | Descriptor: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-methyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.472 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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5XG9
 | | Crystal Structure of PEG-bound SH3 domain of Myosin IB from Entamoeba histolytica | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, PENTAETHYLENE GLYCOL, ... | | Authors: | Gautam, G, Gourinath, S. | | Deposit date: | 2017-04-13 | | Release date: | 2017-08-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Crystal structure of the PEG-bound SH3 domain of myosin IB from Entamoeba histolytica reveals its mode of ligand recognition
Acta Crystallogr D Struct Biol, 73, 2017
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7V16
 | | Factor XIa in Complex with Compound 2j | | Descriptor: | 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.505 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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7V15
 | | Factor XIa in Complex with Compound 2i | | Descriptor: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Cedervall, P, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.679 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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6QKF
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5FIA
 | | Structure of the effector protein LpiR1 (Lpg0634) from Legionella pneumophila | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, LpiR1 | | Authors: | Beyrakhova, K, van Straaten, K, Cygler, M. | | Deposit date: | 2015-12-22 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural and Functional Investigations of the Effector Protein LpiR1 from Legionella pneumophila.
J.Biol.Chem., 291, 2016
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5G1Z
 | | Plasmodium vivax N-myristoyltransferase in complex with a quinoline inhibitor (compound 1) | | Descriptor: | 2-oxopentadecyl-CoA, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Goncalves, V, Brannigan, J.A, Laporte, A, Bell, A.S, Roberts, S.M, Wilkinson, A.J, Leatherbarrow, R.J, Tate, E.W. | | Deposit date: | 2016-04-06 | | Release date: | 2017-02-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-guided optimization of quinoline inhibitors of Plasmodium N-myristoyltransferase.
Medchemcomm, 8, 2017
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6FM4
 | | The crystal structure of S. aureus Gyrase complex with ID-130 and DNA | | Descriptor: | 5'-O-CARBOXY-2'-DEOXYADENOSINE, DNA (5'-5UA*D(P*GP*CP*CP*GP*TP*AP*GP*GP*GP*CP*CP*CP*TP*AP*CP*GP*GP*C)-3'), DNA (5'-5UA*D(P*GP*CP*CP*GP*TP*AP*GP*GP*GP*CP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... | | Authors: | Ombrato, R, Garofalo, B, Mangano, G, Mancini, F. | | Deposit date: | 2018-01-30 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Virtual Screening Approach and Investigation of Structure-Activity Relationships To Discover Novel Bacterial Topoisomerase Inhibitors Targeting Gram-Positive and Gram-Negative Pathogens.
J.Med.Chem., 62, 2019
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7JVD
 | | Fab of 5.6 monoclonal mouse IgG1 co-crystallized with the trisaccharide form of serotype 3 pneumococcal capsular polysaccharide | | Descriptor: | 5.6 Fab heavy chain, 5.6 Fab light chain, beta-D-glucopyranose-(1-3)-beta-D-glucopyranuronic acid-(1-4)-beta-D-glucopyranose | | Authors: | Ozdilek, A, Huang, J, Paschall, A.V, Babb, R, Middleton, D.R, Duke, J.A, Pirofski, L, Mousa, J.J, Avci, F.Y. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A Structural Model for the Ligand Binding of Pneumococcal Serotype 3 Capsular Polysaccharide-Specific Protective Antibodies.
Mbio, 12, 2021
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6QT2
 | | Radiation damage study on a 16mer DNA segment, structure at 6.2 MGy dose | | Descriptor: | CALCIUM ION, DNA (5'-D(*GP*CP*TP*GP*GP*AP*AP*AP*TP*TP*TP*CP*CP*AP*GP*C)-3') | | Authors: | Bugris, V, Harmat, V, Ferenc, G, Brockhauser, S, Carmichael, I, Garman, E.F. | | Deposit date: | 2019-02-22 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Radiation-damage investigation of a DNA 16-mer.
J.Synchrotron Radiat., 26, 2019
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6QT6
 | | Radiation damage study on a 16mer DNA segment, structure at 29.2 MGy dose | | Descriptor: | CALCIUM ION, DNA (5'-D(*GP*CP*TP*GP*GP*AP*AP*AP*TP*TP*TP*CP*CP*AP*GP*C)-3') | | Authors: | Bugris, V, Harmat, V, Ferenc, G, Brockhauser, S, Carmichael, I, Garman, E.F. | | Deposit date: | 2019-02-22 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Radiation-damage investigation of a DNA 16-mer.
J.Synchrotron Radiat., 26, 2019
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5BJW
 | | X-ray structure of the PglF 4,6-dehydratase from campylobacter jejuni, T595S variant, in complex with UDP | | Descriptor: | 1,2-ETHANEDIOL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | | Authors: | Riegert, A.S, Thoden, J.B, Holden, H.M. | | Deposit date: | 2017-09-12 | | Release date: | 2017-11-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and Biochemical Investigation of PglF from Campylobacter jejuni Reveals a New Mechanism for a Member of the Short Chain Dehydrogenase/Reductase Superfamily.
Biochemistry, 56, 2017
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6QT1
 | | Radiation damage study on a 16mer DNA segment, structure at 0.48 MGy dose | | Descriptor: | CALCIUM ION, DNA (5'-D(*GP*CP*TP*GP*GP*AP*AP*AP*TP*TP*TP*CP*CP*AP*GP*C)-3') | | Authors: | Bugris, V, Harmat, V, Ferenc, G, Brockhauser, S, Carmichael, I, Garman, E.F. | | Deposit date: | 2019-02-22 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Radiation-damage investigation of a DNA 16-mer.
J.Synchrotron Radiat., 26, 2019
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6QT4
 | | Radiation damage study on a 16mer DNA segment, structure at 17.7 MGy dose | | Descriptor: | CALCIUM ION, DNA (5'-D(*GP*CP*TP*GP*GP*AP*AP*AP*TP*TP*TP*CP*CP*AP*GP*C)-3') | | Authors: | Bugris, V, Harmat, V, Ferenc, G, Brockhauser, S, Carmichael, I, Garman, E.F. | | Deposit date: | 2019-02-22 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Radiation-damage investigation of a DNA 16-mer.
J.Synchrotron Radiat., 26, 2019
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3MV6
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3MV4
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5YXD
 | | A ligand F binding to FXR | | Descriptor: | Bile acid receptor, Peptide from Nuclear receptor coactivator, ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate | | Authors: | Yi, L, Yong, L. | | Deposit date: | 2017-12-05 | | Release date: | 2019-03-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | A ligand F binding to FXR
To Be Published
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5G5E
 | | Crystallographic structure of the Tau class glutathione S-transferase MiGSTU from mango Mangifera indica L. | | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, TAU CLASS GLUTATHIONE S-TRANSFERASE | | Authors: | Valenzuela-Chavira, I, Serrano-Posada, H, Lopez-Zavala, A, Hernandez-Paredes, J, Sotelo-Mundo, R. | | Deposit date: | 2016-05-24 | | Release date: | 2017-02-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Insights Into Ligand Binding to a Glutathione S-Transferase from Mango: Structure, Thermodynamics and Kinetics
Biochimie, 135, 2017
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