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5OXD
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BU of 5oxd by Molmil
Complex of a C. perfringens O-GlcNAcase with a fragment hit
Descriptor: 5-(trifluoromethyl)-2,3-dihydro-1~{H}-1,4-diazepine, CADMIUM ION, O-GlcNAcase NagJ
Authors:Rafie, K, van Aalten, D.M.F.
Deposit date:2017-09-06
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:O-GlcNAcase Fragment Discovery with Fluorescence Polarimetry.
ACS Chem. Biol., 13, 2018
6GO7
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BU of 6go7 by Molmil
TdT chimera (Loop1 of pol mu) - full DNA synapsis complex
Descriptor: 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE, DNA (5'-D(*AP*AP*AP*AP*AP*C)-3'), DNA (5'-D(*TP*TP*TP*TP*TP*GP*C)-3'), ...
Authors:Loc'h, J, Gerodimos, C.A, Rosario, S, Lieber, M.R, Delarue, M.
Deposit date:2018-06-01
Release date:2019-06-05
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Structural evidence for an intransbase selection mechanism involving Loop1 in polymerase mu at an NHEJ double-strand break junction.
J.Biol.Chem., 294, 2019
1TYR
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BU of 1tyr by Molmil
TRANSTHYRETIN COMPLEX WITH RETINOIC ACID
Descriptor: (9cis)-retinoic acid, TRANSTHYRETIN
Authors:Zanotti, G, D'Acunto, M.R, Malpeli, G, Folli, C, Berni, R.
Deposit date:1995-05-12
Release date:1995-09-15
Last modified:2024-12-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of the transthyretin--retinoic-acid complex
Eur.J.Biochem., 234, 1995
6H3E
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BU of 6h3e by Molmil
Receptor-bound Ghrelin conformation
Descriptor: Appetite-regulating hormone, octan-1-amine
Authors:Ferre, G, Damian, M, M'Kadmi, C, Saurel, O, Czaplicki, G, Demange, P, Marie, J, Fehrentz, J.A, Baneres, J.L, Milon, A.
Deposit date:2018-07-18
Release date:2019-07-24
Last modified:2024-10-23
Method:SOLUTION NMR
Cite:Structure and dynamics of G protein-coupled receptor-bound ghrelin reveal the critical role of the octanoyl chain.
Proc.Natl.Acad.Sci.USA, 116, 2019
4Q90
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BU of 4q90 by Molmil
Crystal structure of 4-methylpyridine-2(1H)-thione bound to human carbonic anhydrase II
Descriptor: 4-methylpyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-28
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4Q7P
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BU of 4q7p by Molmil
Crystal Structure of 1-hydroxy-3-methylpyridine-2(1H)-thione bound to hCAII
Descriptor: 1-hydroxy-3-methylpyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-25
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
8POQ
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BU of 8poq by Molmil
Crystal structure of wolbachia leucyl-tRNA synthetase editing domain
Descriptor: Leucine--tRNA ligase
Authors:Palencia, A, Lukarska, M.
Deposit date:2023-07-05
Release date:2024-06-12
Last modified:2024-07-24
Method:X-RAY DIFFRACTION (3 Å)
Cite:Targeting a microbiota Wolbachian aminoacyl-tRNA synthetase to block its pathogenic host.
Sci Adv, 10, 2024
8POS
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BU of 8pos by Molmil
Crystal structure of wolbachia leucyl-tRNA synthetase editing domain bound to cmpd9-AMP adduct
Descriptor: Leucine--tRNA ligase, SULFATE ION, [(1R,3'S,5S,6R,8R)-3'-(aminomethyl)-8-(6-aminopurin-9-yl)-4'-bromanyl-7'-[3-[methyl-(phenylmethyl)amino]propoxy]spiro[2,4,7-trioxa-3$l^{4}-borabicyclo[3.3.0]octane-3,1'-3H-2,1$l^{4}-benzoxaborole]-6-yl]methyl dihydrogen phosphate
Authors:Palencia, A, Hoffmann, G.
Deposit date:2023-07-05
Release date:2024-06-12
Last modified:2024-07-24
Method:X-RAY DIFFRACTION (2.137 Å)
Cite:Targeting a microbiota Wolbachian aminoacyl-tRNA synthetase to block its pathogenic host.
Sci Adv, 10, 2024
4Q87
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BU of 4q87 by Molmil
Crystal structure of 1-hydroxy-4-(trifluoromethyl)pyridine-2(1H)-thione bound to human carbonic anhydrase II
Descriptor: 1-hydroxy-4-(trifluoromethyl)pyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-25
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
8POR
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BU of 8por by Molmil
Crystal structure of wolbachia leucyl-tRNA synthetase editing domain bound to cmpd6-AMP adduct
Descriptor: 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, Leucine--tRNA ligase, ...
Authors:Palencia, A, Lukarska, M.
Deposit date:2023-07-05
Release date:2024-06-12
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Targeting a microbiota Wolbachian aminoacyl-tRNA synthetase to block its pathogenic host.
Sci Adv, 10, 2024
4Q8Y
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BU of 4q8y by Molmil
Crystal structure of 2-hydroxyisoquinoline-1(2H)-thione bound to human carbonic anhydrase II
Descriptor: 2-hydroxyisoquinoline-1(2H)-thione, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-28
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
1WX2
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BU of 1wx2 by Molmil
Crystal Structure of the oxy-form of the copper-bound Streptomyces castaneoglobisporus tyrosinase complexed with a caddie protein prepared by the addition of hydrogenperoxide
Descriptor: COPPER (II) ION, MelC, NITRATE ION, ...
Authors:Matoba, Y, Kumagai, T, Yamamoto, A, Yoshitsu, H, Sugiyama, M.
Deposit date:2005-01-19
Release date:2006-01-31
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic Evidence That the Dinuclear Copper Center of Tyrosinase Is Flexible during Catalysis
J.Biol.Chem., 281, 2006
2RMF
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BU of 2rmf by Molmil
Human Urocortin 1
Descriptor: Urocortin
Authors:Grace, C.R.R, Perrin, M.H, Cantle, J.P, Vale, W.W, Rivier, J.E, Riek, R.
Deposit date:2007-10-16
Release date:2008-01-01
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:Common and divergent structural features of a series of corticotropin releasing factor-related peptides
J.Am.Chem.Soc., 129, 2007
3OZV
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BU of 3ozv by Molmil
The Crystal Structure of flavohemoglobin from R. eutrophus in complex with econazole
Descriptor: 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE, 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCTANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:El Hammi, E, Warkentin, E, Demmer, U, Ermler, U, Baciou, L.
Deposit date:2010-09-27
Release date:2011-03-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of Ralstonia eutropha Flavohemoglobin in Complex with Three Antibiotic Azole Compounds.
Biochemistry, 50, 2011
7ALR
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BU of 7alr by Molmil
Crystal structure of TD1-gatorbulin1 complex
Descriptor: (2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide, Designed Ankyrin Repeat Protein (DARPIN) D1, GLYCEROL, ...
Authors:Oliva, M.A, Diaz, J.F.
Deposit date:2020-10-07
Release date:2021-03-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Gatorbulin-1, a distinct cyclodepsipeptide chemotype, targets a seventh tubulin pharmacological site.
Proc.Natl.Acad.Sci.USA, 118, 2021
2RMD
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BU of 2rmd by Molmil
Astressin-B
Descriptor: ASTRESSIN-B
Authors:Grace, C.R.R, Perrin, M.H, Cantle, J.P, Vale, W.W, Rivier, J.E, Riek, R.
Deposit date:2007-10-16
Release date:2008-01-01
Last modified:2024-11-06
Method:SOLUTION NMR
Cite:Common and divergent structural features of a series of corticotropin releasing factor-related peptides
J.Am.Chem.Soc., 129, 2007
6HDZ
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BU of 6hdz by Molmil
Pseudomonas aeruginosa Seryl-tRNA Synthetase in Complex with 5'-O-(N-(L-seryl)-Sulfamoyl)uridine
Descriptor: 1,2-ETHANEDIOL, 5'-O-(N-(L-seryl)-Sulfamoyl)uridine, SODIUM ION, ...
Authors:Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D.
Deposit date:2018-08-20
Release date:2019-12-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Structural Insights into the Binding of Natural Pyrimidine-Based Inhibitors of Class II Aminoacyl-tRNA Synthetases.
Acs Chem.Biol., 15, 2020
2BZS
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BU of 2bzs by Molmil
Binding of anti-cancer prodrug CB1954 to the activating enzyme NQO2 revealed by the crystal structure of their complex.
Descriptor: 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE, FLAVIN-ADENINE DINUCLEOTIDE, NRH DEHYDROGENASE [QUINONE] 2, ...
Authors:Abu Khader, M.M, Heap, J.T, De Matteis, C, Kellam, B, Doughty, S.W, Minton, N, Paoli, M.
Deposit date:2005-08-22
Release date:2005-09-23
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Binding of the Anticancer Prodrug Cb1954 to the Activating Enzyme Nqo2 Revealed by the Crystal Structure of Their Complex.
J.Med.Chem., 48, 2005
6HHZ
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BU of 6hhz by Molmil
Klebsiella pneumoniae Seryl-tRNA Synthetase in Complex with 5'-O-(N-(L-seryl)-sulfamoyl)cytidine
Descriptor: 1,2-ETHANEDIOL, 5'-O-(N-(L-seryl)-sulfamoyl)cytidine, CALCIUM ION, ...
Authors:Pang, L, De Graef, S, Weeks, S.D, Strelkov, S.V.
Deposit date:2018-08-29
Release date:2019-12-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structural Insights into the Binding of Natural Pyrimidine-Based Inhibitors of Class II Aminoacyl-tRNA Synthetases.
Acs Chem.Biol., 15, 2020
4Q99
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BU of 4q99 by Molmil
Crystal structure of 2-mercapto-4-methylphenol bound to human carbonic anhydrase II
Descriptor: 4-methyl-2-sulfanylphenol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-29
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
5OO9
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BU of 5oo9 by Molmil
Streptomyces PAC13 (Y55F) with uridine
Descriptor: Putative cupin_2 domain-containing isomerase, URIDINE
Authors:Chung, C, Michailidou, F.
Deposit date:2017-08-06
Release date:2017-08-23
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Pac13 is a Small, Monomeric Dehydratase that Mediates the Formation of the 3'-Deoxy Nucleoside of Pacidamycins.
Angew. Chem. Int. Ed. Engl., 56, 2017
5KU6
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BU of 5ku6 by Molmil
Crystal structure for the complex of human carbonic anhydrase IV and methazolamide
Descriptor: ACETATE ION, Carbonic anhydrase 4, GLYCEROL, ...
Authors:Chen, Z, Waheed, A, Di Cera, E, Sly, W.S.
Deposit date:2016-07-12
Release date:2017-07-26
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV.
Eur. Biophys. J., 47, 2018
2RMH
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BU of 2rmh by Molmil
Human Urocortin 3
Descriptor: Urocortin-3
Authors:Grace, C.R.R, Perrin, M.H, Cantle, J.P, Vale, W.W, Rivier, J.E, Riek, R.
Deposit date:2007-10-16
Release date:2008-01-01
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:Common and divergent structural features of a series of corticotropin releasing factor-related peptides
J.Am.Chem.Soc., 129, 2007
4Q7V
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BU of 4q7v by Molmil
Crystal structure of 1-hydroxy-5-methylpyridine-2(1H)-thione bound to human carbonic anhydrase II
Descriptor: 1-hydroxy-5-methylpyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-25
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4Q83
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BU of 4q83 by Molmil
Crystal structure of 1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione bound to human carbonic anhydrase II
Descriptor: 1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-25
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014

238895

数据于2025-07-16公开中

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