1XEP
 
 | | Catechol in complex with T4 lysozyme L99A/M102Q | | 分子名称: | BETA-MERCAPTOETHANOL, CATECHOL, Lysozyme, ... | | 著者 | Graves, A.P, Brenk, R, Shoichet, B.K. | | 登録日 | 2004-09-10 | | 公開日 | 2005-05-31 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Decoys for docking.
J.Med.Chem., 48, 2005
|
|
8HE9
 | | Crystal structure of CTSB in complex with K777 | | 分子名称: | Cathepsin B, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Wang, H, Li, D, Sun, L, Yang, H. | | 登録日 | 2022-11-07 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
|
|
8UGB
 | | Cryo-EM structure of bovine phosphodiesterase 6 bound to udenafil | | 分子名称: | CYCLIC GUANOSINE MONOPHOSPHATE, MAGNESIUM ION, Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit gamma, ... | | 著者 | Aplin, C, Cerione, R.A. | | 登録日 | 2023-10-05 | | 公開日 | 2024-01-17 | | 最終更新日 | 2024-02-07 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | Probing the mechanism by which the retinal G protein transducin activates its biological effector PDE6.
J.Biol.Chem., 300, 2023
|
|
8HFV
 | | Crystal structure of CTSL in complex with K777 | | 分子名称: | CACODYLATE ION, Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide, Procathepsin L, ... | | 著者 | Wang, H, Shao, M, Sun, L, Yang, H. | | 登録日 | 2022-11-12 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
|
|
6SKV
 | |
6SKS
 | |
8W48
 | |
8WRK
 | | glycosyltransferase UGT74AN3 | | 分子名称: | Glycosyltransferase, PICEATANNOL, URIDINE-5'-DIPHOSPHATE | | 著者 | Huang, W, Long, F. | | 登録日 | 2023-10-15 | | 公開日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Substrate Promiscuity, Crystal Structure, and Application of a Plant UDP-Glycosyltransferase UGT74AN3
Acs Catalysis, 14, 2024
|
|
2O19
 | | Structure of E. coli topoisomersae III in complex with an 8-base single stranded oligonucleotide. Frozen in glycerol at pH 5.5 | | 分子名称: | 5'-D(*CP*GP*CP*AP*AP*CP*TP*T)-3', ACETIC ACID, CHLORIDE ION, ... | | 著者 | Changela, A, DiGate, R, Mondragon, A. | | 登録日 | 2006-11-28 | | 公開日 | 2007-04-03 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Structural Studies of E. coli Topoisomerase III-DNA Complexes Reveal a Novel Type IA Topoisomerase-DNA Conformational Intermediate.
J.Mol.Biol., 368, 2007
|
|
8C3U
 | | Crystal Structure of human IL-1beta in complex with a low molecular weight antagonist | | 分子名称: | (S)-4'-hydroxy-3'-(6-methyl-2-oxo-3-(1H-pyrazol-4-yl)indolin-3-yl)-[1,1'-biphenyl]-2,4-dicarboxylic acid, Interleukin-1 beta | | 著者 | Rondeau, J.-M, Lehmann, S, Koch, E. | | 登録日 | 2022-12-28 | | 公開日 | 2023-09-13 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.945 Å) | | 主引用文献 | Discovery of a selective and biologically active low-molecular weight antagonist of human interleukin-1 beta.
Nat Commun, 14, 2023
|
|
6SKT
 | |
8BRA
 | |
1Z1R
 | | HIV-1 protease complexed with Macrocyclic peptidomimetic inhibitor 2 | | 分子名称: | 2-[(8S,11S)-11-{(1R)-1-HYDROXY-2-[ISOPENTYL(PHENYLSULFONYL)AMINO]ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN-8-YL]ACETAMIDE, Pol polyprotein, SULFATE ION | | 著者 | Martin, J.L, Begun, J, Schindeler, A, Wickramasinghe, W.A, Alewood, D, Alewood, P.F, Bergman, D.A, Brinkworth, R.I, Abbenante, G, March, D.R, Reid, R.C, Fairlie, D.P. | | 登録日 | 2005-03-06 | | 公開日 | 2005-03-22 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Molecular recognition of macrocyclic peptidomimetic inhibitors by HIV-1 protease
Biochemistry, 38, 1999
|
|
3AR7
 | | Calcium pump crystal structure with bound TNP-ATP and TG in the absence of Ca2+ | | 分子名称: | OCTANOIC ACID [3S-[3ALPHA, 3ABETA, 4ALPHA, ... | | 著者 | Toyoshima, C, Yonekura, S, Tsueda, J, Iwasawa, S. | | 登録日 | 2010-11-24 | | 公開日 | 2011-02-02 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Trinitrophenyl derivatives bind differently from parent adenine nucleotides to Ca2+-ATPase in the absence of Ca2+
Proc.Natl.Acad.Sci.USA, 108, 2011
|
|
7L3H
 | | T4 Lysozyme L99A - ethylbenzene - RT | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | 著者 | Fischer, M, Bradford, S.Y.C. | | 登録日 | 2020-12-17 | | 公開日 | 2021-10-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
|
|
8W43
 | |
7JMQ
 | | The external aldimine form of the mutant beta-S377A Salmonella thypi tryptophan synthase in open conformation showing dual side chain conformations for the residue beta-Q114, sodium ion at the metal coordination site, and F9 inhibitor at the alpha-site. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring | | 分子名称: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine, 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, ... | | 著者 | Hilario, E, Dunn, M.F, Mueller, L.J. | | 登録日 | 2020-08-02 | | 公開日 | 2021-08-04 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | The external aldimine form of mutant beta-S377A Salmonella thypi tryptophan synthase in open conformation showing dual side chain conformations for the residue beta-Q114, sodium ion at the metal coordination site, and F9 inhibitor at the alpha-site. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring.
To be Published
|
|
4K7N
 | | HUMAN PEROXIREDOXIN 5 with a fragment | | 分子名称: | 4-METHYLCATECHOL, Peroxiredoxin-5, mitochondrial | | 著者 | Guichou, J.F. | | 登録日 | 2013-04-17 | | 公開日 | 2014-04-23 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Comparing Binding Modes of Analogous Fragments Using NMR in Fragment-Based Drug Design: Application to PRDX5
Plos One, 9, 2014
|
|
7KK0
 | | Crystal structure of the MarR family transcriptional regulator from Variovorax paradoxus bound to Catechol | | 分子名称: | CATECHOL, SULFATE ION, Transcriptional regulator, ... | | 著者 | Walton, W.G, Redinbo, M.R, Dangl, J.L. | | 登録日 | 2020-10-27 | | 公開日 | 2021-12-01 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Diverse MarR bacterial regulators of auxin catabolism in the plant microbiome.
Nat Microbiol, 7, 2022
|
|
8BRB
 | |
2PJ7
 | |
3BM6
 | | AmpC beta-lactamase in complex with a p.carboxyphenylboronic acid | | 分子名称: | 4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid, Beta-lactamase | | 著者 | Tondi, D. | | 登録日 | 2007-12-12 | | 公開日 | 2009-02-17 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural study of phenyl boronic acid derivatives as AmpC beta-lactamase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
7L8P
 | | Integrin alphaIIbbeta3 in complex with sibrafiban | | 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 | Lin, F.-Y, Springer, T.A. | | 登録日 | 2020-12-31 | | 公開日 | 2022-06-15 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.34995365 Å) | | 主引用文献 | A general chemical principle for creating closure-stabilizing integrin inhibitors.
Cell, 185, 2022
|
|
5KBI
 | | CRYSTAL STRUCTURE OF THE AROMATIC SENSOR DOMAIN OF MOPR IN COMPLEX WITH CATACHOL | | 分子名称: | CATECHOL, MopR, ZINC ION | | 著者 | Ray, S, Anand, R, Panjikar, S. | | 登録日 | 2016-06-03 | | 公開日 | 2016-07-13 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structural Basis of Selective Aromatic Pollutant Sensing by the Effector Binding Domain of MopR, an NtrC Family Transcriptional Regulator.
Acs Chem.Biol., 11, 2016
|
|
2PMK
 | | Crystal structures of an isolated ABC-ATPase in complex with TNP-ADP | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Alpha-hemolysin translocation ATP-binding protein hlyB, SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADENINE-TRIPHOSPHATE | | 著者 | Oswald, C, Jenewein, S, Holland, I.B, Schmitt, L. | | 登録日 | 2007-04-23 | | 公開日 | 2008-02-05 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Water-mediated protein-fluorophore interactions modulate the affinity of an ABC-ATPase/TNP-ADP complex
J.Struct.Biol., 162, 2008
|
|
