4XQB
 
 | | CRYSTAL STRUCTURE OF AD37 FIBER KNOB IN COMPLEX WITH TRIVALENT SIALIC ACID INHIBITOR ME0461 | | 分子名称: | 2-(1-{2-[bis(2-{4-[2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)ethyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)ethyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid, ACETATE ION, Fiber, ... | | 著者 | Stehle, T, Liaci, A.M. | | 登録日 | 2015-01-19 | | 公開日 | 2015-07-29 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.597 Å) | | 主引用文献 | Triazole linker-based trivalent sialic acid inhibitors of adenovirus type 37 infection of human corneal epithelial cells.
Org.Biomol.Chem., 13, 2015
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3QND
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4U62
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8R8E
 | | DYRK1a in Complex with 2-Cyclopentyl-7-iodo-1H-indole-3-carbonitrile | | 分子名称: | 1,2-ETHANEDIOL, 2-cyclopentyl-7-iodanyl-1~{H}-indole-3-carbonitrile, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | 著者 | Stahlecker, J, Dammann, M, Stehle, T, Boeckler, F.M. | | 登録日 | 2023-11-29 | | 公開日 | 2024-09-25 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | Halogen Bonding on Water─A Drop in the Ocean?
J Chem Theory Comput, 2024
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7ZH8
 | | DYRK1a in Complex with a Bromo-Triazolo-Pyridine | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 6-bromanyl-3H-[1,2,3]triazolo[4,5-b]pyridine, CHLORIDE ION, ... | | 著者 | Dammann, M, Stahlecker, J, Stehle, T, Boeckler, F.M. | | 登録日 | 2022-04-05 | | 公開日 | 2022-11-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Screening of a Halogen-Enriched Fragment Library Leads to Unconventional Binding Modes.
J.Med.Chem., 65, 2022
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7B27
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4X21
 | | The MAP kinase JNK3 as target for halogen bonding | | 分子名称: | CHLORIDE ION, Mitogen-activated protein kinase 10, N-ethyl-4-{[4-(1H-indol-3-yl)-5-iodopyrimidin-2-yl]amino}piperidine-1-carboxamide | | 著者 | Lange, A, Buettner, F.M, Guenther, M.B, Zimmermann, M.O, Hennig, S, Laufer, S.A, Stehle, T, Boeckler, F. | | 登録日 | 2014-11-25 | | 公開日 | 2015-11-11 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Targeting the Gatekeeper MET146 of C-Jun N-Terminal Kinase 3 Induces a Bivalent Halogen/Chalcogen Bond.
J.Am.Chem.Soc., 137, 2015
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4X13
 | | JC Polyomavirus genotype 3 VP1 in complex with LSTc pentasaccharide | | 分子名称: | 1,2-ETHANEDIOL, GLYCEROL, Major capsid protein, ... | | 著者 | Stroh, L.J, Stehle, T. | | 登録日 | 2014-11-24 | | 公開日 | 2015-04-22 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | The Greater Affinity of JC Polyomavirus Capsid for alpha 2,6-Linked Lactoseries Tetrasaccharide c than for Other Sialylated Glycans Is a Major Determinant of Infectivity.
J.Virol., 89, 2015
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8BZP
 | | JNK3 (Mitogen-activated protein kinase 10) in Complex with Compound 23 bearing a C(sp3)F2Br moiety | | 分子名称: | 1,2-ETHANEDIOL, 2-bromanyl-2,2-bis(fluoranyl)-~{N}-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide, BETA-MERCAPTOETHANOL, ... | | 著者 | Stahlecker, J, Vaas, S, Stehle, T, Boeckler, F.M. | | 登録日 | 2022-12-15 | | 公開日 | 2023-08-02 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Principles and Applications of CF 2 X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery.
J.Med.Chem., 66, 2023
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7NKT
 | | RBD domain of SARS-CoV2 in complex with neutralizing nanobody NM1226 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, PHOSPHATE ION, ... | | 著者 | Ostertag, E, Zocher, G, Stehle, T. | | 登録日 | 2021-02-18 | | 公開日 | 2021-05-12 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | NeutrobodyPlex-monitoring SARS-CoV-2 neutralizing immune responses using nanobodies.
Embo Rep., 22, 2021
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2WY3
 | | Structure of the HCMV UL16-MICB complex elucidates select binding of a viral immunoevasin to diverse NKG2D ligands | | 分子名称: | 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, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | 著者 | Mueller, S, Zocher, G, Steinle, A, Stehle, T. | | 登録日 | 2009-11-11 | | 公開日 | 2010-02-02 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure of the Hcmv Ul16-Micb Complex Elucidates Select Binding of a Viral Immunoevasin to Diverse Nkg2D Ligands.
Plos Pathog., 6, 2010
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2BDJ
 | | Src kinase in complex with inhibitor AP23464 | | 分子名称: | 3-[2-(2-CYCLOPENTYL-6-{[4-(DIMETHYLPHOSPHORYL)PHENYL]AMINO}-9H-PURIN-9-YL)ETHYL]PHENOL, Proto-oncogene tyrosine-protein kinase Src | | 著者 | Dalgarno, D, Stehle, T, Schelling, P, Narula, S, Sawyer, T. | | 登録日 | 2005-10-20 | | 公開日 | 2006-10-24 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structural basis of Src tyrosine kinase inhibition with a new class of potent and selective trisubstituted purine-based compounds.
Chem.Biol.Drug Des., 67, 2006
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2BDF
 | | Src kinase in complex with inhibitor AP23451 | | 分子名称: | Proto-oncogene tyrosine-protein kinase Src, {[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHYL-9H-PURIN-6-YL]AMINO}PHENYL)(HYDROXY)PHOSPHORYL]METHYL}PHOSPHONIC ACID | | 著者 | Dalgarno, D, Stehle, T, Schelling, P, Sawyer, T, Narula, S. | | 登録日 | 2005-10-20 | | 公開日 | 2006-10-24 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural basis of Src tyrosine kinase inhibition with a new class of potent and selective trisubstituted purine-based compounds.
Chem.Biol.Drug Des., 67, 2006
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4KC5
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1IC1
 | | THE CRYSTAL STRUCTURE FOR THE N-TERMINAL TWO DOMAINS OF ICAM-1 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, INTERCELLULAR ADHESION MOLECULE-1 | | 著者 | Casasnovas, J.M, Stehle, T, Liu, J.-H, Wang, J.-H, Springer, T.A. | | 登録日 | 1998-03-09 | | 公開日 | 1998-06-17 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | A dimeric crystal structure for the N-terminal two domains of intercellular adhesion molecule-1.
Proc.Natl.Acad.Sci.USA, 95, 1998
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8Q6Z
 | | Crystal structure of Cytochrome P450 GymB1 from Streptomyces flavidovirens | | 分子名称: | GLYCEROL, GymB1, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Freytag, J, Kelm, T, Stehle, T, Zocher, G. | | 登録日 | 2023-08-15 | | 公開日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Intramolecular Coupling and Nucleobase Transfer - How Cytochrome P450 Enzymes GymBx Establish Their Chemoselectivity
Chemcatchem, 16, 2024
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8Q6X
 | | Crystal structure of Cytochrome P450 GymB5 from Streptomyces katrae | | 分子名称: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Freytag, J, Mueller, J.M, Stehle, T, Zocher, G. | | 登録日 | 2023-08-15 | | 公開日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Intramolecular Coupling and Nucleobase Transfer - How Cytochrome P450 Enzymes GymBx Establish Their Chemoselectivity
Chemcatchem, 16, 2024
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8Q6Y
 | | Crystal structure of Cytochrome P450 GymB5 from Streptomyces katrae in complex with cYY and Hypoxanthine | | 分子名称: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, 1,2-ETHANEDIOL, Cytochrome P450, ... | | 著者 | Freytag, J, Mueller, J.M, Stehle, T, Zocher, G. | | 登録日 | 2023-08-15 | | 公開日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | Intramolecular Coupling and Nucleobase Transfer - How Cytochrome P450 Enzymes GymBx Establish Their Chemoselectivity
Chemcatchem, 16, 2024
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6TSD
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3ZYA
 | | Human p38 MAP Kinase in Complex with 2-amino-phenylamino- dibenzosuberone | | 分子名称: | 2-AMINO-PHENYLAMINO-DIBENZOSUBERONE, MITOGEN-ACTIVATED PROTEIN KINASE 14 | | 著者 | Romir, J, Koeberle, S.C, Laufer, S.A, Stehle, T. | | 登録日 | 2011-08-18 | | 公開日 | 2011-12-28 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Skepinone-L is a Selective P38 Mitogen-Activated Protein Kinase Inhibitor.
Nat.Chem.Biol., 8, 2011
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7PAA
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7PA7
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3UGD
 | | Structural and functional characterization of an anesthetic binding site in the second cysteine-rich domain of protein kinase C delta | | 分子名称: | 1,2-ETHANEDIOL, PHOSPHATE ION, Protein kinase C delta type, ... | | 著者 | Shanmugasundararaj, S, Stehle, T, Miller, K.W. | | 登録日 | 2011-11-02 | | 公開日 | 2012-12-12 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Structural and functional characterization of an anesthetic binding site in the second cysteine-rich domain of protein kinase C delta
Biophys.J., 103, 2012
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4KNL
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4KNK
 | | Crystal structure of Staphylococcus aureus hydrolase AmiA | | 分子名称: | 1,2-ETHANEDIOL, Bifunctional autolysin, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Buettner, F.M, Zoll, S, Stehle, T. | | 登録日 | 2013-05-10 | | 公開日 | 2014-03-12 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.124 Å) | | 主引用文献 | Structure-function analysis of Staphylococcus aureus amidase reveals the determinants of peptidoglycan recognition and cleavage.
J.Biol.Chem., 289, 2014
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