PDB: 245663 件ウェブページステータス検索Chemie searchBIRD

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7Q7L	JAK2 in complex with 4-(2-amino-8-{[(2S)-1-hydroxypropan-2-yl]amino}quinazolin-6-yl)-5-ethyl-2-fluorophenol 分子名称: 4-[2-azanyl-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol, GLYCEROL, Tyrosine-protein kinase JAK2 著者 Rowland, P. 登録日 2021-11-09 公開日 2022-02-02 最終更新日 2024-11-20 実験手法 X-RAY DIFFRACTION (1.97 Å) 主引用文献 Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism. J.Med.Chem., 65, 2022
9JGG	Solution structure of Murinotoxin-1 分子名称: Murinotoxin-1 著者 Lushpa, V.A, Kuzmenkov, A.I, Deyev, Y.A, Iunusova, V.A, Bocharov, E.V, Vassilevski, A.A. 登録日 2024-09-07 公開日 2025-09-10 最終更新日 2025-10-29 実験手法 SOLUTION NMR 主引用文献 Spider venom peptides with unique fold selectively block Shaker-type potassium channels. Cell.Mol.Life Sci., 82, 2025
6G36	Crystal structure of haspin in complex with 5-chlorotubercidin 分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-chlorotubercidin, COBALT (II) ION, ... 著者 Heroven, C, Chaikuad, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) 登録日 2018-03-24 公開日 2018-04-18 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.46 Å) 主引用文献 Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times. Angew. Chem. Int. Ed. Engl., 57, 2018
7T6I	Crystal structure of HLA-DP1 in complex with pp65 peptide in reverse orientation 分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCINE, ... 著者 Lim, J.J, Reid, H, Rossjohn, J. 登録日 2021-12-13 公開日 2022-12-07 最終更新日 2024-11-13 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Human T cells recognize HLA-DP-bound peptides in two orientations. Proc.Natl.Acad.Sci.USA, 119, 2022
7A66	structure of Pcc2 from Pyrococcus abyssi 分子名称: GLYCEROL, Pcc2 著者 Missoury, S, Tilbeurgh, V.H. 登録日 2020-08-25 公開日 2022-03-23 最終更新日 2024-11-13 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 Structure of Pcc2 at 1.84 Angstroms resolution To Be Published
7SU4	Dihydroneopterin aldolase (DHNA) Tyr53Phe from Yersinia pestis co-crystallized with 7,8-dihydroneopterin 分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE, 7,8-dihydroneopterin aldolase, ... 著者 Bourne, C.R. 登録日 2021-11-16 公開日 2022-12-28 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.78 Å) 主引用文献 Dihydroneopterin aldolase (DHNA) Tyr53Phe from Yersinia pestis co-crystallized with 7,8-dihydroneopterin To Be Published
6MPT	TagT bound to LI-WTA 分子名称: 2-(acetylamino)-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose, CHLORIDE ION, Polyisoprenyl-teichoic acid--peptidoglycan teichoic acid transferase TagT 著者 Owens, T.W, Schaefer, K, Kahne, D, Walker, S. 登録日 2018-10-08 公開日 2018-10-17 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.649 Å) 主引用文献 Substrate Preferences Establish the Order of Cell Wall Assembly in Staphylococcus aureus. J. Am. Chem. Soc., 140, 2018
8H8Q	Fab-amyloid beta fragment complex at neutral pH 分子名称: CHLORIDE ION, Fab, GLN-LYS-CYS-VAL-PHE-PHE-ALA-GLU-ASP-VAL-GLY-SER-ASN-CYS-GLY, ... 著者 Kita, A, Irie, K, Irie, Y, Matsushima, Y, Miki, K. 登録日 2022-10-24 公開日 2023-10-25 最終更新日 2025-05-21 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Identification of the binding site and immunoreactivity of anti-A beta antibody 11A1: Comparison with the toxic conformation-specific TxCo-1 antibody. Biochem.Biophys.Res.Commun., 758, 2025
9JNB	Crystal Structure of SME-1 E166A mutant in complex with imipenem 分子名称: Imipenem, beta-lactamase 著者 Dhankhar, K, Hazra, S. 登録日 2024-09-23 公開日 2025-10-01 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Crystal Structure of SME-1 E166A mutant in complex with imipenem To Be Published
5W8V	HUMAN HGPRT in complex with [(2-[(guanin-9-yl)methyl]propane-1,3-diyl)bis(oxy)]bis(methylene)diphosphonic acid 分子名称: Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION, {[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid 著者 Guddat, L.W, Keough, D.T. 登録日 2017-06-22 公開日 2017-08-30 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (2.346 Å) 主引用文献 Synthesis and Evaluation of Asymmetric Acyclic Nucleoside Bisphosphonates as Inhibitors of Plasmodium falciparum and Human Hypoxanthine-Guanine-(Xanthine) Phosphoribosyltransferase. J. Med. Chem., 60, 2017
6VN2	USP7 IN COMPLEX WITH LIGAND COMPOUND 18 分子名称: 1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1H-pyrrole-2,5-dione, ACETATE ION, Ubiquitin carboxyl-terminal hydrolase 7 著者 Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. 登録日 2020-01-29 公開日 2020-04-29 最終更新日 2024-11-13 実験手法 X-RAY DIFFRACTION (2.93 Å) 主引用文献 Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity. J.Med.Chem., 63, 2020
7ZPR	KtrAB complex with N-terminal deletion of KtrB 1-19 分子名称: ADENOSINE-5'-DIPHOSPHATE, Ktr system potassium uptake protein A, Ktr system potassium uptake protein B, ... 著者 Vonck, J, Stautz, J. 登録日 2022-04-28 公開日 2023-05-10 最終更新日 2024-02-28 実験手法 ELECTRON MICROSCOPY (3.56 Å) 主引用文献 KtrAB complex with N-terminal deletion of KtrB 1-19 To Be Published
7ZI2	Crystal structure of dCK C4S-S74E mutant in complex with UDP and the dCKi2 inhibitor 分子名称: Deoxycytidine kinase, N-[3-[[4-[4,6-bis(azanyl)pyrimidin-2-yl]-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide, SODIUM ION, ... 著者 Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. 登録日 2022-04-07 公開日 2023-06-07 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (2.18 Å) 主引用文献 From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia. Nat Commun, 14, 2023
7ZI1	Crystal structure of dCK C4S-S74E mutant in complex with UDP and the dCKi1 inhibitor 分子名称: Deoxycytidine kinase, N-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide, SODIUM ION, ... 著者 Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. 登録日 2022-04-07 公開日 2023-06-07 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia. Nat Commun, 14, 2023
7ZI5	Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0274 inhibitor 分子名称: 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,3-thiazol-2-amine, Deoxycytidine kinase, SODIUM ION, ... 著者 Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. 登録日 2022-04-07 公開日 2023-06-07 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia. Nat Commun, 14, 2023
8TPY	Structure of human hypoxanthine guanine phosphoribzosyltransferase in complex with [2S,4R] 4-Guanin-9-yl-2-hydroxymethyl-1-N-(3-phosphonopropionyl)pyrrolidine 分子名称: Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION, {3-[(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}phosphonic acid 著者 Guddat, L.W. 登録日 2023-08-06 公開日 2024-05-08 最終更新日 2024-05-22 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Development of Prolinol Containing Inhibitors of Hypoxanthine-Guanine-Xanthine Phosphoribosyltransferase: Rational Structure-Based Drug Design. J.Med.Chem., 67, 2024
7QGM	Human CD73 (ecto 5'-nucleotidase) in complex with MRS4598 (a 3-methyl-CMPCP derivative, compound 16 in paper) in the closed state (crystal form III) 分子名称: 5'-nucleotidase, CALCIUM ION, ZINC ION, ... 著者 Strater, N. 登録日 2021-12-08 公開日 2022-02-16 最終更新日 2024-11-06 実験手法 X-RAY DIFFRACTION (2.9 Å) 主引用文献 Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors. J.Med.Chem., 65, 2022
7ZIA	Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0634 inhibitor 分子名称: 2-[2-[[2-methyl-5-[6-(4-methylpiperazin-1-yl)sulfonylpyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine, Deoxycytidine kinase, SODIUM ION, ... 著者 Ben-Yaala, K, Saez-Ayala, M, Betzi, S, Rebuffet, E, Morelli, X. 登録日 2022-04-07 公開日 2023-06-07 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia. Nat Commun, 14, 2023
9G7H	Human Sirt6 in complex with ADP-ribose and the inhibitor 2-Pr 分子名称: 2,4-bis(oxidanylidene)-1-[2-oxidanylidene-2-[[(2S)-3-oxidanylidene-3-(propylamino)-2-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propyl]amino]ethyl]pyrimidine-5-carboxamide, NAD-dependent protein deacetylase sirtuin-6, SULFATE ION, ... 著者 You, W, Steegborn, C. 登録日 2024-07-21 公開日 2024-08-14 最終更新日 2024-10-30 実験手法 X-RAY DIFFRACTION (1.75 Å) 主引用文献 Elucidating the Unconventional Binding Mode of a DNA-Encoded Library Hit Provides a Blueprint for Sirtuin 6 Inhibitor Development. Chemmedchem, 19, 2024
5W85	CRYSTAL STRUCTURE OF IRAK-4 WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 9) 分子名称: 6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-methylpyridine-3-carboxamide, Interleukin-1 receptor-associated kinase 4 著者 Sack, J.S. 登録日 2017-06-21 公開日 2017-10-11 最終更新日 2024-11-13 実験手法 X-RAY DIFFRACTION (2.25 Å) 主引用文献 Discovery and structure-based design of 4,6-diaminonicotinamides as potent and selective IRAK4 inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
8HAR	SAH-bound C-Methyltransferase Fur6 from Streptomyces sp. KO-3988 分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Fur6, S-ADENOSYL-L-HOMOCYSTEINE 著者 Noguchi, T, Nagata, R, Tomita, T, Kuzuyama, T. 登録日 2022-10-26 公開日 2023-11-01 最終更新日 2025-05-14 実験手法 X-RAY DIFFRACTION (2.12 Å) 主引用文献 Biosynthesis of the tetrahydroxynaphthalene-derived meroterpenoid furaquinocin via reductive deamination and intramolecular hydroalkoxylation of an alkene. Chem Sci, 2025
7QGL	Human CD73 (ecto 5'-nucleotidase) in complex with MRS4602 (a 3-methyl-CMPCP derivative, compound 21 in paper) in the open state 分子名称: 5'-nucleotidase, CALCIUM ION, PENTAETHYLENE GLYCOL, ... 著者 Strater, N. 登録日 2021-12-08 公開日 2022-02-16 最終更新日 2024-11-13 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors. J.Med.Chem., 65, 2022
7ZI8	Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0602 inhibitor 分子名称: 2-[2-[[2-methyl-5-[6-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine, Deoxycytidine kinase, SODIUM ION, ... 著者 Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. 登録日 2022-04-07 公開日 2023-06-07 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.99 Å) 主引用文献 From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia. Nat Commun, 14, 2023
6MWI	Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (IspF) Burkholderia pseudomallei in complex with ligand HGN-0456 分子名称: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, 6-ethoxy-1,3-benzothiazole-2-sulfonamide, ACETATE ION, ... 著者 Seattle Structural Genomics Center for Infectious Disease (SSGCID) 登録日 2018-10-29 公開日 2019-11-06 最終更新日 2025-04-09 実験手法 X-RAY DIFFRACTION (1.75 Å) 主引用文献 Analysis of Burkholderia pseudomallei IspF in complex with sulfapyridine, sulfamonomethoxine, ethoxzolamide and acetazolamide Acta Crystallogr.,Sect.F, 81, 2025
5LHN	The catalytic domain of murine urokinase-type plasminogen activator in complex with the allosteric inhibitory nanobody Nb7 分子名称: 1,2-ETHANEDIOL, Camelid-Derived Antibody Fragment Nb7, SULFATE ION, ... 著者 Kromann-Hansen, T, Lange, E.L, Sorensen, H.P, Ghassabeh, G.H, Huang, M, Jensen, J.K, Muyldermans, S, Declerck, P, Andreasen, P.A. 登録日 2016-07-12 公開日 2017-06-28 最終更新日 2024-10-23 実験手法 X-RAY DIFFRACTION (2.55 Å) 主引用文献 Discovery of a novel conformational equilibrium in urokinase-type plasminogen activator. Sci Rep, 7, 2017

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