6TH4
 
 | | Tubulin-inhibitor complex | | Descriptor: | 1,2,3,9-tetramethoxy-6-methylidene-5~{H}-cyclohepta[a]naphthalen-8-one, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Varela, P.F, Gigant, B. | | Deposit date: | 2019-11-18 | | Release date: | 2021-12-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.121 Å) | | Cite: | B-nor-methylene Colchicinoid PT-100 Selectively Induces Apoptosis in Multidrug-Resistant Human Cancer Cells via an Intrinsic Pathway in a Caspase-Independent Manner
Acs Omega, 7, 2022
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3U9W
 | | Structure of human Leukotriene A4 hydrolase in complex with inhibitor sc57461A | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Niegowski, D, Thunnissen, M, Tholander, F, Rinaldo-Matthis, A, Muroya, A, Haeggstrom, J.Z. | | Deposit date: | 2011-10-20 | | Release date: | 2012-10-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Structure of human Leukotriene A4 hydrolase in complex with inhibitor sc57461A
To be Published
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2LDC
 | | Solution structure of the estrogen receptor-binding stapled peptide SP1 (Ac-HXILHXLLQDS-NH2) | | Descriptor: | Estrogen receptor-binding stapled peptide SP1 | | Authors: | Phillips, C, Bazin, R, Bent, A, Davies, N, Moore, R, Pannifer, A, Pickford, A, Prior, S, Read, C, Roberts, L, Schade, M, Scott, A, Brown, D, Xu, B, Irving, S. | | Deposit date: | 2011-05-20 | | Release date: | 2011-07-06 | | Last modified: | 2023-11-15 | | Method: | SOLUTION NMR | | Cite: | Design and structure of stapled peptides binding to estrogen receptors.
J.Am.Chem.Soc., 133, 2011
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4L00
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4L01
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1H4A
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5N7E
 | | Crystal structure of the Dbl-homology domain of Bcr-Abl in complex with monobody Mb(Bcr-DH_4). | | Descriptor: | Breakpoint cluster region protein, Mb(Bcr-DH_4) | | Authors: | Reckel, S, Reynaud, A, Pojer, F, Hantschel, O. | | Deposit date: | 2017-02-20 | | Release date: | 2017-12-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.647 Å) | | Cite: | Structural and functional dissection of the DH and PH domains of oncogenic Bcr-Abl tyrosine kinase.
Nat Commun, 8, 2017
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3RE0
 | | Crystal structure of human apo Cu,Zn superoxide dismutase (SOD1) complexed with cisplatin | | Descriptor: | Cisplatin, Superoxide dismutase [Cu-Zn] | | Authors: | Bertini, I, Blazevits, O, Calderone, V, Jaifei, M, Vieru, M, Amori, I, Cozzolino, M, Carri, M.T, Banci, L. | | Deposit date: | 2011-04-02 | | Release date: | 2012-04-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Interaction of cisplatin with human superoxide dismutase.
J.Am.Chem.Soc., 134, 2012
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5OC7
 | | Crystal structure of the pleckstrin-homology domain of Bcr-Abl in complex with monobody Mb(Bcr-PH_4). | | Descriptor: | Breakpoint cluster region protein,pleckstrin-homology domain of Bcr-Abl, D-MYO-INOSITOL-4,5-BISPHOSPHATE, GLYCEROL, ... | | Authors: | Reckel, S, Reynaud, A, Pojer, F, Hantschel, O. | | Deposit date: | 2017-06-29 | | Release date: | 2017-12-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.652 Å) | | Cite: | Structural and functional dissection of the DH and PH domains of oncogenic Bcr-Abl tyrosine kinase.
Nat Commun, 8, 2017
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2A4Q
 | | HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound. | | Descriptor: | (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID, BETA-MERCAPTOETHANOL, NS3 protease/helicase', ... | | Authors: | Chen, K.X, Njoroge, F.G, Prongay, A, Pichardo, J, Madison, V, Girijavallabhan, V. | | Deposit date: | 2005-06-29 | | Release date: | 2006-07-04 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Synthesis and Biological Activity of Macrocyclic Inhibitors of Hepatitis C Virus (HCV) NS3 Protease
Bioorg.Med.Chem.Lett., 15, 2005
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5N6R
 | | Solution structure of the Dbl-homology domain of Bcr-Abl | | Descriptor: | Breakpoint cluster region protein | | Authors: | Reckel, S, Lohr, F, Buchner, L, Guntert, P, Dotsch, V, Hantschel, O. | | Deposit date: | 2017-02-16 | | Release date: | 2017-12-27 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Structural and functional dissection of the DH and PH domains of oncogenic Bcr-Abl tyrosine kinase.
Nat Commun, 8, 2017
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4YI5
 | | Crystal structure of Gpb in complex with 4b | | Descriptor: | Glycogen phosphorylase, muscle form, INOSINIC ACID, ... | | Authors: | Kantsadi, A.L, Chatzileontiadou, D.S.M, Stravodimos, G.A, Leonidas, D.D. | | Deposit date: | 2015-02-27 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Glycogen phosphorylase as a target for type 2 diabetes: synthetic, biochemical, structural and computational evaluation of novel N-acyl-N -( beta-D-glucopyranosyl) urea inhibitors.
Curr Top Med Chem, 15, 2015
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6HTF
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4YI3
 | | Crystal structure of Gpb in complex with 4a | | Descriptor: | DIMETHYL SULFOXIDE, Glycogen phosphorylase, muscle form, ... | | Authors: | Kantsadi, A.L, Chatzileontiadou, D.S.M, Stravodimos, G.A, Leonidas, D.D. | | Deposit date: | 2015-02-27 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Glycogen phosphorylase as a target for type 2 diabetes: synthetic, biochemical, structural and computational evaluation of novel N-acyl-N -( beta-D-glucopyranosyl) urea inhibitors.
Curr Top Med Chem, 15, 2015
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5TJD
 | | Computer-based rational design of improved functionality for antibody catalysts toward organophosphorus compounds | | Descriptor: | FAB A.17 L47K mutant HEAVY CHAIN, FAB A.17 L47K mutant Light Chain | | Authors: | Chatziefthimiou, S, Stepanova, A, Smirnov, I, Gabibov, A, Wilmanns, M. | | Deposit date: | 2016-10-04 | | Release date: | 2018-05-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Multiscale computation delivers organophosphorus reactivity and stereoselectivity to immunoglobulin scavengers.
Proc.Natl.Acad.Sci.USA, 2020
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8V61
 | | UIC-1 mutant - UIC-1-L6I | | Descriptor: | UIC-1-L6I | | Authors: | Heinz-Kunert, S.L. | | Deposit date: | 2023-12-01 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Pore Restructuring of Peptide Frameworks by Mutations at Distal Packing Residues.
Biomacromolecules, 25, 2024
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8V5X
 | | UIC-1 mutant - UIC-1-L6A | | Descriptor: | ACETONITRILE, UIC-1-L6A | | Authors: | Heinz-Kunert, S.L. | | Deposit date: | 2023-12-01 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Pore Restructuring of Peptide Frameworks by Mutations at Distal Packing Residues.
Biomacromolecules, 25, 2024
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8V5Z
 | | UIC-1 mutant - UIC-1-L6M | | Descriptor: | ACETONITRILE, UIC-1-L6M | | Authors: | Heinz-Kunert, S.L. | | Deposit date: | 2023-12-01 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (0.84 Å) | | Cite: | Pore Restructuring of Peptide Frameworks by Mutations at Distal Packing Residues.
Biomacromolecules, 25, 2024
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8V59
 | | UIC-1 mutant - UIC-1-B5I | | Descriptor: | METHANOL, UIC-1-B5I | | Authors: | Heinz-Kunert, S.L. | | Deposit date: | 2023-11-30 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Pore Restructuring of Peptide Frameworks by Mutations at Distal Packing Residues.
Biomacromolecules, 25, 2024
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2IEI
 | | Crystal structure of rabbit muscle glycogen phosphorylase in complex with 3,4-dihydro-2-quinolone | | Descriptor: | (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE, Glycogen phosphorylase, ... | | Authors: | Birch, A.M, Kenny, P.W, Oikonomakos, N.G, Otterbein, L, Schofield, P, Whittamore, P.R.O, Whalley, D.P, Rowsell, S, Pauptit, R, Pannifer, A, Breed, J, Minshull, C. | | Deposit date: | 2006-09-19 | | Release date: | 2006-12-26 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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2IEG
 | | Crystal structure of rabbit muscle glycogen phosphorylase in complex with 3,4-dihydro-2-quinolone | | Descriptor: | (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE, (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, Glycogen phosphorylase, ... | | Authors: | Birch, A.M, Kenny, P.W, Oikonomakos, N.G, Otterbein, L, Schofield, P, Whittamore, P.R.O, Whalley, D.P, Rowsell, S, Pauptit, R, Pannifer, A, Breed, J, Minshull, C. | | Deposit date: | 2006-09-19 | | Release date: | 2006-12-26 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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8V5W
 | | UIC-1 mutant UIC-1-B5T | | Descriptor: | UIC-1-B5T | | Authors: | Heinz-Kunert, S.L. | | Deposit date: | 2023-12-01 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Pore Restructuring of Peptide Frameworks by Mutations at Distal Packing Residues.
Biomacromolecules, 25, 2024
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8V56
 | | UIC-1 mutant - UIC-1-B5W | | Descriptor: | UIC-1-B5W | | Authors: | Heinz-Kunert, S.L. | | Deposit date: | 2023-11-30 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | Pore Restructuring of Peptide Frameworks by Mutations at Distal Packing Residues.
Biomacromolecules, 25, 2024
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7TB0
 | | E. faecium MurAA in complex with fosfomycin and UNAG | | Descriptor: | CHLORIDE ION, POTASSIUM ION, SODIUM ION, ... | | Authors: | Zhou, Y, Shamoo, Y. | | Deposit date: | 2021-12-21 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Enolpyruvate transferase MurAA A149E , identified during adaptation of Enterococcus faecium to daptomycin, increases stability of MurAA-MurG interaction.
J.Biol.Chem., 299, 2023
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6GK9
 | | Inhibited structure of IMPDH from Pseudomonas aeruginosa | | Descriptor: | (5~{S})-7-azanyl-5-(4-chlorophenyl)-2,4-bis(oxidanylidene)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile, Inosine-5'-monophosphate dehydrogenase, SULFATE ION | | Authors: | Labesse, G, Alexandre, T, Haouz, A, Munier-Lehmann, H. | | Deposit date: | 2018-05-18 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | First-in-class allosteric inhibitors of bacterial IMPDHs.
Eur J Med Chem, 167, 2019
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