2LD2
 
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8BO6
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 2 | | Descriptor: | (~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide, CITRIC ACID, Coagulation factor XIa light chain, ... | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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8BO4
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 1 | | Descriptor: | 4-(aminomethyl)-~{N}-[(2~{S})-1-oxidanylidene-3-phenyl-1-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]amino]propan-2-yl]cyclohexane-1-carboxamide, Coagulation factor XIa light chain, GLYCEROL | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, M, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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8BO3
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR Asundexian | | Descriptor: | 4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.841 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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8BO5
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 3 | | Descriptor: | 2-[4-(3-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-1-yl]-~{N}-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]ethanamide, CITRIC ACID, Coagulation factor XIa light chain, ... | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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8BO7
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 34 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{S})-oxan-2-yl]propanoyl]amino]benzoic acid, CITRIC ACID, ... | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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8BR6
 | | Discovery of IRAK4 Inhibitor 40 | | Descriptor: | ACETATE ION, Interleukin-1 receptor-associated kinase 4, ~{N}-[6-methoxy-2-(2-methylsulfonylethyl)-1,3-dihydroindazol-5-yl]-6-(2-oxidanylpropan-2-yl)pyridine-2-carboxamide | | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wengner, A.M, Guimond, N, Thaler, T, Platzek, J, Ewerspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | | Deposit date: | 2022-11-22 | | Release date: | 2024-01-31 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.167 Å) | | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
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8BR5
 | | Discovery of IRAK4 Inhibitor 41 | | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-[2,3-dimethyl-6-(1~{H}-pyrazol-5-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | | Deposit date: | 2022-11-22 | | Release date: | 2024-01-31 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
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8BR7
 | | Discovery of IRAK4 Inhibitors BAY1834845 and BAY1830839 | | Descriptor: | 3-nitro-~{N}-[2-[2-oxidanylidene-2-[4-(phenylcarbonyl)piperazin-1-yl]ethyl]indazol-5-yl]benzamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | | Deposit date: | 2022-11-22 | | Release date: | 2024-01-31 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.119 Å) | | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
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6YYN
 | | Structure of Cathepsin S in complex with Compound 14 | | Descriptor: | CITRATE ANION, Cathepsin S, SULFATE ION, ... | | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6YYR
 | | Structure of Cathepsin S in complex with Compound 20b | | Descriptor: | (2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide, 1,2-ETHANEDIOL, CITRATE ANION, ... | | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6YYP
 | | Structure of Cathepsin S in complex with Compound 2 | | Descriptor: | 1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine, ACETATE ION, Cathepsin S, ... | | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6YYO
 | | Structure of Cathepsin S in complex with Compound 1 | | Descriptor: | 1,2-ETHANEDIOL, 6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine, CITRATE ANION, ... | | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6YYQ
 | | Structure of Cathepsin S in complex with Compound 3 | | Descriptor: | (6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine, Cathepsin S | | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6EGX
 | | Sacbrood virus of honeybee - expansion state I | | Descriptor: | minor capsid protein MiCP, structural protein VP1, structural protein VP2, ... | | Authors: | Plevka, P, Prochazkova, M. | | Deposit date: | 2017-09-12 | | Release date: | 2018-07-18 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4.06 Å) | | Cite: | Virion structure and genome delivery mechanism of sacbrood honeybee virus.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6EH1
 | | Sacbrood virus of honeybee - expansion state II | | Descriptor: | minor capsid protein MiCP, structural protein VP1, structural protein VP2, ... | | Authors: | Plevka, P, Prochazkova, M. | | Deposit date: | 2017-09-12 | | Release date: | 2018-07-18 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (7.25 Å) | | Cite: | Virion structure and genome delivery mechanism of sacbrood honeybee virus.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6EIW
 | | Sacbrood virus of honeybee empty particle | | Descriptor: | minor capsid protein MiCP, structural protein VP1, structural protein VP2, ... | | Authors: | Plevka, P, Prochazkova, M. | | Deposit date: | 2017-09-19 | | Release date: | 2018-07-18 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.87 Å) | | Cite: | Virion structure and genome delivery mechanism of sacbrood honeybee virus.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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4XBA
 | | Hnt3 | | Descriptor: | Aprataxin-like protein, GLYCEROL, GUANOSINE, ... | | Authors: | Jacewicz, A, Chauleau, M, Shuman, S. | | Deposit date: | 2014-12-16 | | Release date: | 2015-06-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | DNA3'pp5'G de-capping activity of aprataxin: effect of cap nucleoside analogs and structural basis for guanosine recognition.
Nucleic Acids Res., 43, 2015
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8DSV
 | | The structure of NicA2 in complex with N-methylmyosmine | | Descriptor: | DI(HYDROXYETHYL)ETHER, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, FAD-dependent oxidoreductase, ... | | Authors: | Wu, K, Dulchavsky, M, Li, J, Bardwell, J.C.A. | | Deposit date: | 2022-07-22 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Directed evolution unlocks oxygen reactivity for a nicotine-degrading flavoenzyme.
Nat.Chem.Biol., 19, 2023
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8DQ7
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8DQ8
 | | The structure of NicA2 variant F104L/A107T/S146I/G317D/H368R/L449V/N462S in complex with N-methylmyosmine | | Descriptor: | (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE, 1,2-ETHANEDIOL, Amine oxidase, ... | | Authors: | Wu, K, Dulchavsky, M, Li, J, Bardwell, J.C.A. | | Deposit date: | 2022-07-18 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Directed evolution unlocks oxygen reactivity for a nicotine-degrading flavoenzyme.
Nat.Chem.Biol., 19, 2023
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6OXD
 | | Structure of Mycobacterium tuberculosis methylmalonyl-CoA mutase with adenosyl cobalamin | | Descriptor: | 5'-DEOXYADENOSINE, COBALAMIN, Itaconyl coenzyme A, ... | | Authors: | Purchal, M, Ruetz, M, Banerjee, R, Koutmos, M. | | Deposit date: | 2019-05-13 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Itaconyl-CoA forms a stable biradical in methylmalonyl-CoA mutase and derails its activity and repair.
Science, 366, 2019
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6OXC
 | | Structure of Mycobacterium tuberculosis methylmalonyl-CoA mutase with adenosyl cobalamin | | Descriptor: | 5'-DEOXYADENOSINE, COBALAMIN, Methylmalonyl-CoA mutase large subunit, ... | | Authors: | Purchal, M, Ruetz, M, Banerjee, R, Koutmos, M. | | Deposit date: | 2019-05-13 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Itaconyl-CoA forms a stable biradical in methylmalonyl-CoA mutase and derails its activity and repair.
Science, 366, 2019
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7A4A
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6ZUH
 | | Crystal Structure of Thrombin in complex with compound17 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin-2, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-22 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
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