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5N57
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BU of 5n57 by Molmil
Staphylococcus aureus cambialistic superoxide dismutase SodM
Descriptor: MANGANESE (II) ION, Superoxide dismutase
Authors:Barwinska-Sendra, A, Basle, A, Waldron, K.
Deposit date:2017-02-13
Release date:2018-03-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A charge polarization model for the metal-specific activity of superoxide dismutases.
Phys Chem Chem Phys, 20, 2018
5N36
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BU of 5n36 by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3H-isoindol-2-ium-1-amine
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1H-isoindol-3-amine, cAMP dependent protein kinase inhibitor alpha-like protein, ...
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-08
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
5N7U
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BU of 5n7u by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Bromo-3,5-dimethyl-1H-pyrazole
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-bromanyl-3,5-dimethyl-1~{H}-pyrazole, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-21
Release date:2018-03-21
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.371 Å)
Cite:A crystallographic study with cAMP-dependent protein kinase A
to be published
5N4Y
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BU of 5n4y by Molmil
Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 2,5-dihydro-1H-isothiochromeno[3,4-d]pyrazol-3-one
Descriptor: 2,5-dihydro-1~{H}-isothiochromeno[4,3-c]pyrazol-3-one, Pimtide, Serine/threonine-protein kinase pim-1
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-11
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:A crystallographic fragment study with human Pim-1 kinase
to be published
5N56
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BU of 5n56 by Molmil
Staphylococcus aureus Mn-dependent superoxide dismutase SodA
Descriptor: MANGANESE (II) ION, Superoxide dismutase [Mn/Fe] 1
Authors:Barwinska-Sendra, A, Basle, A, Waldron, K.
Deposit date:2017-02-13
Release date:2018-03-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:A charge polarization model for the metal-specific activity of superoxide dismutases.
Phys Chem Chem Phys, 20, 2018
5N5L
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BU of 5n5l by Molmil
Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-1H-indole-3-carboxylate
Descriptor: 5-bromanyl-1~{H}-indole-3-carboxylic acid, GLYCEROL, Pimtide, ...
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-14
Release date:2018-03-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:A crystallographic fragment study with human Pim-1 kinase
to be published
7NBL
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BU of 7nbl by Molmil
Solution structure of DNA:RNA hybrid containing a 2'-deoxy-2'2'-difluorodeoxycytidine (gemcitabine) modification
Descriptor: DNA (5'-D(*CP*TP*AP*(FFC)P*AP*CP*GP*G)-3'), RNA (5'-R(*CP*CP*GP*UP*GP*UP*AP*G)-3')
Authors:Cabrero, C, Martin-Pintado, N, Mazzini, S, Gargallo, R, Eritja, R, Avino, A, Gonzalez, C.
Deposit date:2021-01-27
Release date:2021-04-07
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structural Effects of Incorporation of 2 -Deoxy-2 2 -difluorodeoxycytidine (Gemcitabine) in A- and B-form Duplexes.
Chemistry, 2021
4G32
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BU of 4g32 by Molmil
Crystal Structure of a Phospholipid-Lipoxygenase Complex from Pseudomonas aeruginosa at 1.75A (P21212)
Descriptor: (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradec-5-enoyloxy)propyl (11Z)-octadec-11-enoate, 15S-LIPOXYGENASE, FE (II) ION, ...
Authors:Carpena, X, Garreta, A, Val-Moraes, S.P, Garcia-Fernandez, Q, Fita, I.
Deposit date:2012-07-13
Release date:2013-11-06
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structure and interaction with phospholipids of a prokaryotic lipoxygenase from Pseudomonas aeruginosa.
Faseb J., 27, 2013
5V8U
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BU of 5v8u by Molmil
Small Molecule Inhibitor ABS-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain
Descriptor: Botulinum neurotoxin type A, N-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]-2-sulfanylacetamide, ZINC ION
Authors:Allen, K.N, Silvaggi, N.R.
Deposit date:2017-03-22
Release date:2017-07-26
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Small molecule metalloprotease inhibitor with in vitro, ex vivo and in vivo efficacy against botulinum neurotoxin serotype A.
Toxicon, 137, 2017
5N50
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BU of 5n50 by Molmil
Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 2-(4-chlorophenyl)sulfanylacetohydrazide
Descriptor: 2-(4-chlorophenyl)sulfanylethanehydrazide, Pimtide, Serine/threonine-protein kinase pim-1
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-11
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:A crystallographic fragment study with human Pim-1 kinase
to be published
7MOK
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BU of 7mok by Molmil
Crystal Structure of Arabidopsis thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(AtPFA-DSP1 ) in Complex with Phosphate in Conformation A (Pi(A))
Descriptor: BETA-MERCAPTOETHANOL, PHOSPHATE ION, Tyrosine-protein phosphatase DSP1
Authors:Wang, H, Shears, S.B.
Deposit date:2021-05-01
Release date:2022-03-02
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:A structural expose of noncanonical molecular reactivity within the protein tyrosine phosphatase WPD loop.
Nat Commun, 13, 2022
5NAN
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BU of 5nan by Molmil
Crystal Structure of human IL-17AF in complex with human IL-17RA
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-D-galactopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-17 receptor A, ...
Authors:Rondeau, J.-M, Goepfert, A.
Deposit date:2017-02-28
Release date:2017-09-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:The human IL-17A/F heterodimer: a two-faced cytokine with unique receptor recognition properties.
Sci Rep, 7, 2017
4O87
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BU of 4o87 by Molmil
Crystal structure of a N-tagged Nuclease
Descriptor: CITRIC ACID, N-tagged Nuclease, SULFATE ION
Authors:Chakravarty, A.K, Smith, P, Shuman, S.
Deposit date:2013-12-26
Release date:2014-10-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure, mechanism, and specificity of a eukaryal tRNA restriction enzyme involved in self-nonself discrimination.
Cell Rep, 7, 2014
3C7E
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BU of 3c7e by Molmil
Crystal structure of a glycoside hydrolase family 43 arabinoxylan arabinofuranohydrolase from Bacillus subtilis.
Descriptor: CALCIUM ION, Endo-1,4-beta-xylanase, FORMIC ACID, ...
Authors:Vandermarliere, E, Bourgois, T.M, Winn, M.D, Van Campenhout, S, Volckaert, G, Strelkov, S.V, Delcour, J.A, Rabijns, A, Courtin, C.M.
Deposit date:2008-02-07
Release date:2008-11-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural analysis of a glycoside hydrolase family 43 arabinoxylan arabinofuranohydrolase in complex with xylotetraose reveals a different binding mechanism compared with other members of the same family.
Biochem.J., 418, 2009
5N4N
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BU of 5n4n by Molmil
Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 3,4-dimethyl-5-(1H-1,2,4-triazol-3-yl)thiophene-2-carbonitrile
Descriptor: 3,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile, Pimtide, Serine/threonine-protein kinase pim-1
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-11
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:A crystallographic fragment study with human Pim-1 kinase
to be published
3UGF
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BU of 3ugf by Molmil
Crystal structure of a 6-SST/6-SFT from Pachysandra terminalis
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, SULFATE ION, ...
Authors:Lammens, W, Rabijns, A, Van Laere, A, Strelkov, S.V, Van den Ende, W.
Deposit date:2011-11-02
Release date:2011-11-30
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structure of 6-SST/6-SFT from Pachysandra terminalis, a plant fructan biosynthesizing enzyme in complex with its acceptor substrate 6-kestose.
Plant J., 70, 2012
5VGX
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BU of 5vgx by Molmil
Structure of the C. botulinum neurotoxin serotype A with Hg bound
Descriptor: ACETATE ION, Botulinum neurotoxin type A, MERCURY (II) ION
Authors:Carolan, J.P, Allen, K.N.
Deposit date:2017-04-11
Release date:2017-05-31
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Metal Ions Effectively Ablate the Action of Botulinum Neurotoxin A.
J. Am. Chem. Soc., 139, 2017
3UGH
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BU of 3ugh by Molmil
Crystal structure of a 6-SST/6-SFT from Pachysandra terminalis in complex with 6-kestose
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, SULFATE ION, ...
Authors:Lammens, W, Rabijns, A, Van Laere, A, Strelkov, S.V, Van den Ende, W.
Deposit date:2011-11-02
Release date:2011-11-30
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal structure of 6-SST/6-SFT from Pachysandra terminalis, a plant fructan biosynthesizing enzyme in complex with its acceptor substrate 6-kestose.
Plant J., 70, 2012
5VGV
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BU of 5vgv by Molmil
Structure of the C. botulinum neurotoxin serotype A with Cu bound
Descriptor: ACETATE ION, Botulinum neurotoxin type A, COPPER (II) ION
Authors:Carolan, J.P, Allen, K.N.
Deposit date:2017-04-11
Release date:2017-05-31
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Metal Ions Effectively Ablate the Action of Botulinum Neurotoxin A.
J. Am. Chem. Soc., 139, 2017
4OQ8
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BU of 4oq8 by Molmil
Satellite Tobacco Mosaic Virus Refined to 1.4 A Resolution using icosahedral constraints
Descriptor: Coat protein, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Larson, S.B, Day, J.S, McPherson, A.
Deposit date:2014-02-07
Release date:2014-09-10
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Satellite tobacco mosaic virus refined to 1.4 angstrom resolution.
Acta Crystallogr.,Sect.D, 70, 2014
3CHM
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BU of 3chm by Molmil
Crystal structure of PCI domain from A. thaliana COP9 signalosome subunit 7 (CSN7)
Descriptor: ACETATE ION, COP9 signalosome complex subunit 7, MAGNESIUM ION
Authors:Dessau, M, Hirsch, J.A.
Deposit date:2008-03-10
Release date:2008-10-28
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:The Arabidopsis COP9 signalosome subunit 7 is a model PCI domain protein with subdomains involved in COP9 signalosome assembly
Plant Cell, 20, 2008
5VEB
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BU of 5veb by Molmil
Crystal structure of a Fab binding to extracellular domain 5 of Cadherin-6
Descriptor: 2-acetamido-2-deoxy-alpha-D-galactopyranose, Cadherin-6, anti-CDH6 Fab heavy chain, ...
Authors:Zhu, X, Bialucha, C.U, London, A, Clark, K, Hu, T.
Deposit date:2017-04-04
Release date:2017-06-07
Last modified:2024-04-24
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Discovery and Optimization of HKT288, a Cadherin-6-Targeting ADC for the Treatment of Ovarian and Renal Cancers.
Cancer Discov, 7, 2017
3CXW
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BU of 3cxw by Molmil
Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a beta carboline ligand I
Descriptor: (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile, CHLORIDE ION, Pimtide peptide, ...
Authors:Filippakopoulos, P, Bullock, A, Fedorov, O, Huber, K, Bracher, F, Pike, A.C.W, Roos, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2008-04-25
Release date:2008-07-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:7,8-Dichloro-1-oxo-beta-carbolines as a Versatile Scaffold for the Development of Potent and Selective Kinase Inhibitors with Unusual Binding Modes
J.Med.Chem., 55, 2012
3D3I
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BU of 3d3i by Molmil
Crystal structural of Escherichia coli K12 YgjK, a glucosidase belonging to glycoside hydrolase family 63
Descriptor: CALCIUM ION, GLYCEROL, Uncharacterized protein ygjK
Authors:Kurakata, Y, Uechi, A, Yoshida, H, Kamitori, S, Sakano, Y, Nishikawa, A, Tonozuka, T.
Deposit date:2008-05-12
Release date:2008-06-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Structural insights into the substrate specificity and function of Escherichia coli K12 YgjK, a glucosidase belonging to the glycoside hydrolase family 63.
J.Mol.Biol., 381, 2008
6QUL
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BU of 6qul by Molmil
Structure of a bacterial 50S ribosomal subunit in complex with the novel quinoxolidinone antibiotic cadazolid
Descriptor: 23S rRNA, 50S ribosomal protein L13, 50S ribosomal protein L14, ...
Authors:Scaiola, A, Leibundgut, M, Boehringer, D, Ritz, D.
Deposit date:2019-02-27
Release date:2019-04-10
Last modified:2024-05-15
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Structural basis of translation inhibition by cadazolid, a novel quinoxolidinone antibiotic.
Sci Rep, 9, 2019

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