1XEN
 
 | | High Resolution Crystal Structure of Escherichia coli Iron- Peptide Deformylase Bound To Formate | | 分子名称: | FE (III) ION, FORMIC ACID, Peptide deformylase | | 著者 | Jain, R, Hao, B, Liu, R.-P, Chan, M.K. | | 登録日 | 2004-09-10 | | 公開日 | 2005-03-29 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Structures of E. coli peptide deformylase bound to formate: insight into the preference for Fe2+ over Zn2+ as the active site metal
J.Am.Chem.Soc., 127, 2005
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4GTX
 | | Crystal structure of mouse Enpp1 in complex with TMP | | 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, CALCIUM ION, ... | | 著者 | Kato, K, Nishimasu, H, Ishitani, R, Nureki, O. | | 登録日 | 2012-08-29 | | 公開日 | 2012-11-07 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (3.201 Å) | | 主引用文献 | Crystal structure of Enpp1, an extracellular glycoprotein involved in bone mineralization and insulin signaling.
Proc.Natl.Acad.Sci.USA, 109, 2012
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5EHW
 | | human carbonic anhydrase II in complex with ligand | | 分子名称: | (~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid, Carbonic anhydrase 2, FORMIC ACID, ... | | 著者 | Ren, B. | | 登録日 | 2015-10-29 | | 公開日 | 2016-03-09 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.392 Å) | | 主引用文献 | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
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1ZXV
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2FTN
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5ZWF
 | | Covalent bond formation between histidine of Vitamin D receptor (VDR) and a full agonist having a enone with a beta methyl group via conjugate addition reaction | | 分子名称: | (E,7R)-7-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-2-en-4-one, 13-meric peptide from DRIP205 NR2 BOX peptide, Vitamin D3 receptor | | 著者 | Yoshizawa, M, Itoh, T, Anami, Y, Kato, A, Yoshimoto, N, Yamamoto, K. | | 登録日 | 2018-05-15 | | 公開日 | 2018-07-18 | | 最終更新日 | 2018-08-08 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Identification of the Histidine Residue in Vitamin D Receptor That Covalently Binds to Electrophilic Ligands
J. Med. Chem., 61, 2018
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7WT0
 | | human glyoxalase I (with C-ter His tag) in complex with TLSC702 | | 分子名称: | (~{E})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid, Lactoylglutathione lyase, ZINC ION | | 著者 | Usami, M, Yokoyama, H. | | 登録日 | 2022-02-03 | | 公開日 | 2022-04-13 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Crystal structures of human glyoxalase I and its complex with TLSC702 reveal inhibitor binding mode and substrate preference.
Febs Lett., 596, 2022
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5T26
 | | Kinetic, Spectral and Structural Characterization of the Slow Binding Inhibitor Acetopyruvate with Dihydrodipicolinate Synthase from Escherichia coli. | | 分子名称: | 4-hydroxy-tetrahydrodipicolinate synthase, GLYCEROL, L(+)-TARTARIC ACID, ... | | 著者 | Chooback, L, Thomas, L.M, Karsten, W.E, Fleming, C.D, Seabourn, P. | | 登録日 | 2016-08-23 | | 公開日 | 2016-10-05 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Kinetic, Spectral and Structural Characterization of the Slow Binding Inhibitor Acetopyruvate with Dihydrodipicolinate Synthase from Escherichia coli.
To Be Published
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7WT2
 | | human glyoxalase I in complex with TLSC702 | | 分子名称: | (~{E})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid, Lactoylglutathione lyase, ZINC ION | | 著者 | Usami, M, Yokoyama, H. | | 登録日 | 2022-02-03 | | 公開日 | 2022-04-13 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Crystal structures of human glyoxalase I and its complex with TLSC702 reveal inhibitor binding mode and substrate preference.
Febs Lett., 596, 2022
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6BER
 | | Solution structure of de novo macrocycle design10.2 | | 分子名称: | E(DVA)DP(DGL)(DHI)(DPR)N(DAL)(DPR) | | 著者 | Shortridge, M.D, Hosseinzadeh, P, Pardo-Avila, F, Varani, G, Baker, D. | | 登録日 | 2017-10-25 | | 公開日 | 2017-12-27 | | 最終更新日 | 2023-06-14 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Comprehensive computational design of ordered peptide macrocycles.
Science, 358, 2017
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7UP6
 | | Crystal structure of C-terminal domain of MSK1 in complex with in covalently bound literature RSK2 inhibitor pyrrolopyrimidine cyanoacrylamide compound 25 (co-crystal) | | 分子名称: | (E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form, OXAMIC ACID, Ribosomal protein S6 kinase alpha-5 | | 著者 | Yano, J.K, Abendroth, J, Hall, A. | | 登録日 | 2022-04-14 | | 公開日 | 2022-08-31 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
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5YL2
 | | Crystal structure of T2R-TTL-Y28 complex | | 分子名称: | (E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | 著者 | Yang, J.H, Yang, T, Wen, J.L, Chen, L.J. | | 登録日 | 2017-10-16 | | 公開日 | 2018-04-18 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | The compound millepachine and its derivatives inhibit tubulin polymerization by irreversibly binding to the colchicine-binding site in beta-tubulin.
J. Biol. Chem., 2018
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5YLJ
 | | Crystal structure of T2R-TTL-Millepachine complex | | 分子名称: | (E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | 著者 | Yang, J.H, Chen, L.J. | | 登録日 | 2017-10-17 | | 公開日 | 2018-04-11 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | The compound millepachine and its derivatives inhibit tubulin polymerization by irreversibly binding to the colchicine-binding site in beta-tubulin.
J. Biol. Chem., 293, 2018
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5WR0
 | | Huisgen cycloaddition for PPARg-LBD labeling by soaking method | | 分子名称: | (E)-N-[(3E)-2-oxo-16-(8-{6-[(trifluoroacetyl)amino]hexanoyl}-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl)hexadec-3-en-1-ylidene]glycine, Peroxisome proliferator-activated receptor gamma | | 著者 | Kojima, H, Itoh, T, Yamamoto, K. | | 登録日 | 2016-11-29 | | 公開日 | 2017-11-22 | | 最終更新日 | 2017-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | On-site reaction for PPAR gamma modification using a specific bifunctional ligand
Bioorg. Med. Chem., 25, 2017
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7EOO
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7F2L
 | | Crystal structure of PDE4D catalytic domain complexed with compound 18a | | 分子名称: | (~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | 著者 | Huang, Y.-Y, He, X, Luo, H.-B. | | 登録日 | 2021-06-11 | | 公開日 | 2021-10-20 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.10111427 Å) | | 主引用文献 | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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7F2K
 | | Crystal structure of PDE4D catalytic domain complexed with compound 17a | | 分子名称: | (~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | 著者 | Huang, Y.-Y, He, X, Luo, H.-B. | | 登録日 | 2021-06-11 | | 公開日 | 2021-10-20 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.10001969 Å) | | 主引用文献 | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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4CRT
 | | Crystal structure of human monoamine oxidase B in complex with the multi-target inhibitor ASS234 | | 分子名称: | (E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine, AMINE OXIDASE [FLAVIN-CONTAINING] B, FLAVIN-ADENINE DINUCLEOTIDE | | 著者 | Esteban, G, Allan, J, Samadi, A, Mattevi, A, Unzeta, M, Marco-Contelles, J, Binda, C, Ramsay, R.R. | | 登録日 | 2014-02-28 | | 公開日 | 2014-04-02 | | 最終更新日 | 2014-05-07 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Kinetic and Structural Analysis of the Irreversible Inhibition of Human Monoamine Oxidases by Ass234, a Multi-Target Compound Designed for Use in Alzheimer'S Disease.
Biochim.Biophys.Acta, 1844, 2014
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1KVB
 | | E. COLI RIBONUCLEASE HI D134H MUTANT | | 分子名称: | RIBONUCLEASE H | | 著者 | Kashiwagi, T, Jeanteur, D, Haruki, M, Katayanagi, K, Kanaya, S, Morikawa, K. | | 登録日 | 1996-10-04 | | 公開日 | 1997-03-12 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Proposal for new catalytic roles for two invariant residues in Escherichia coli ribonuclease HI.
Protein Eng., 9, 1996
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1KVA
 | | E. COLI RIBONUCLEASE HI D134A MUTANT | | 分子名称: | RIBONUCLEASE H | | 著者 | Kashiwagi, T, Jeanteur, D, Haruki, M, Katayanagi, K, Kanaya, S, Morikawa, K. | | 登録日 | 1996-10-04 | | 公開日 | 1997-03-12 | | 最終更新日 | 2021-11-03 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Proposal for new catalytic roles for two invariant residues in Escherichia coli ribonuclease HI.
Protein Eng., 9, 1996
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1KVC
 | | E. COLI RIBONUCLEASE HI D134N MUTANT | | 分子名称: | RIBONUCLEASE H | | 著者 | Kashiwagi, T, Jeanteur, D, Haruki, M, Katayanagi, K, Kanaya, S, Morikawa, K. | | 登録日 | 1996-10-04 | | 公開日 | 1997-03-12 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Proposal for new catalytic roles for two invariant residues in Escherichia coli ribonuclease HI.
Protein Eng., 9, 1996
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3WD4
 | | Serratia marcescens Chitinase B complexed with azide inhibitor and quinoline compound | | 分子名称: | (E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine, Chitinase B, GLYCEROL, ... | | 著者 | Hirose, T, Maita, N, Gouda, H, Koseki, J, Yamamoto, T, Sugawara, A, Nakano, H, Hirono, S, Shiomi, K, Watanabe, T, Taniguchi, H, Sharpless, K.B, Omura, S, Sunazuka, T. | | 登録日 | 2013-06-06 | | 公開日 | 2013-09-18 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Observation of the controlled assembly of preclick components in the in situ click chemistry generation of a chitinase inhibitor
Proc.Natl.Acad.Sci.USA, 110, 2013
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3X44
 | | Crystal structure of O-ureido-L-serine-bound K43A mutant of O-ureido-L-serine synthase | | 分子名称: | (E)-O-(carbamoylamino)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine, O-ureido-L-serine synthase | | 著者 | Matoba, Y, Uda, N, Oda, K, Sugiyama, M. | | 登録日 | 2015-03-13 | | 公開日 | 2015-07-29 | | 最終更新日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | The structural and mutational analyses of O-ureido-L-serine synthase necessary for D-cycloserine biosynthesis.
Febs J., 282, 2015
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4FLI
 | | Human MetAP1 with bengamide analog Y16, in Mn form | | 分子名称: | (E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide, MANGANESE (II) ION, Methionine aminopeptidase 1, ... | | 著者 | Ye, Q.Z, Xu, W. | | 登録日 | 2012-06-14 | | 公開日 | 2012-09-19 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Structural analysis of bengamide derivatives as inhibitors of methionine aminopeptidases.
J.Med.Chem., 55, 2012
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4FLJ
 | | Human MetAP1 with bengamide analog Y08, in Mn form | | 分子名称: | (E,2R,3R,4S,5R)-N-[[(3S)-1-cyclopropylcarbonylpiperidin-3-yl]methyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide, MANGANESE (II) ION, Methionine aminopeptidase 1, ... | | 著者 | Ye, Q.Z, Xu, W. | | 登録日 | 2012-06-14 | | 公開日 | 2012-09-19 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Structural analysis of bengamide derivatives as inhibitors of methionine aminopeptidases.
J.Med.Chem., 55, 2012
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