6F7Q
 
 | | Human Butyrylcholinesterase complexed with N-Propargyliperidines | | Descriptor: | 1,2-ETHANEDIOL, 2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Coquelle, N, Knez, D, Colletier, J.P, Gobec, S. | | Deposit date: | 2017-12-11 | | Release date: | 2018-09-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Multi-target-directed ligands for treating Alzheimer's disease: Butyrylcholinesterase inhibitors displaying antioxidant and neuroprotective activities.
Eur.J.Med.Chem., 156, 2018
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4XII
 | | X-ray structure of human butyrylcholinesterase in complex with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Knez, D, Boris, B, Coquelle, N, Sosic, I, Sink, R, Brazzolotto, X, Mravljak, J, Colletier, J.P, Gobec, S. | | Deposit date: | 2015-01-07 | | Release date: | 2015-07-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-based development of nitroxoline derivatives as potential multifunctional anti-Alzheimer agents.
Bioorg.Med.Chem., 23, 2015
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4TPK
 | | Human butyrylcholinesterase in complex with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-N-(2-methoxyethyl)-2-naphthamide | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Coquelle, N, Brus, B, Colletier, J.P, Gobec, S. | | Deposit date: | 2014-06-07 | | Release date: | 2014-10-22 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery, biological evaluation, and crystal structure of a novel nanomolar selective butyrylcholinesterase inhibitor.
J.Med.Chem., 57, 2014
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6XTA
 | | Recombinant human butyrylcholinesterase in complex with (2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide | | Descriptor: | (2~{S})-2-(butylamino)-3-(1~{H}-indol-3-yl)-~{N}-[2-[(4~{R})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Nachon, F, Meden, A, Knez, D, Gobec, S. | | Deposit date: | 2020-01-15 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-activity relationship study of tryptophan-based butyrylcholinesterase inhibitors.
Eur.J.Med.Chem., 208, 2020
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5LKR
 | | Human Butyrylcholinesterase complexed with N-Propargyliperidines | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cholinesterase, ... | | Authors: | Coquelle, N, Knez, D, Colletier, J.P, Gobec, S. | | Deposit date: | 2016-07-23 | | Release date: | 2016-12-14 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | N-Propargylpiperidines with naphthalene-2-carboxamide or naphthalene-2-sulfonamide moieties: Potential multifunctional anti-Alzheimer's agents.
Bioorg. Med. Chem., 25, 2017
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7QBR
 | | Human butyrylcholinesterase in complex with (Z)-N-tert-butyl-1-(8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinolin-2-yl)methanimine oxide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X. | | Deposit date: | 2021-11-19 | | Release date: | 2022-11-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases.
Acta Pharm Sin B, 13, 2023
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7QBQ
 | | Human butyrylcholinesterase in complex with (Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide | | Descriptor: | 1-(8-oxidanylquinolin-2-yl)-N-(phenylmethyl)methanimine oxide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X. | | Deposit date: | 2021-11-19 | | Release date: | 2022-11-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases.
Acta Pharm Sin B, 13, 2023
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7ZPB
 | | Structure of hemiacetylated human butyrylcholinesterase upon reaction with 8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X. | | Deposit date: | 2022-04-27 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases.
Acta Pharm Sin B, 13, 2023
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8AI7
 | | Structure of carbamoylated human butyrylcholinesterase upon reaction with 3-(((2-cycloheptylethyl)(methyl)amino)methyl)-1H-indol-7-yl N,N-dimethylcarbamate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[[2-cycloheptylethyl(methyl)amino]methyl]-1~{H}-indol-7-ol, ... | | Authors: | Brazzolotto, X, Meden, A, Knez, D, Gobec, S, Nachon, F. | | Deposit date: | 2022-07-25 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Pseudo-irreversible butyrylcholinesterase inhibitors: Structure-activity relationships, computational and crystallographic study of the N-dialkyl O-arylcarbamate warhead.
Eur.J.Med.Chem., 247, 2023
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5A5F
 | | CRYSTAL STRUCTURE OF MURD LIGASE FROM ESCHERICHIA COLI IN COMPLEX WITH UMA AND ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MALONATE ION, UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE, ... | | Authors: | Sink, R, Kotnik, M, Zega, A, Barreteau, H, Gobec, S, Blanot, D, Dessen, A, Contreras-Martel, C. | | Deposit date: | 2015-06-17 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic Study of Peptidoglycan Biosynthesis Enzyme MurD: Domain Movement Revisited.
PLoS ONE, 11, 2016
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5A5E
 | | CRYSTAL STRUCTURE OF MURD LIGASE FROM ESCHERICHIA COLI | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, NICKEL (II) ION, SULFATE ION, ... | | Authors: | Sink, R, Kotnik, M, Zega, A, Barreteau, H, Gobec, S, Blanot, D, Dessen, A, Contreras-Martel, C. | | Deposit date: | 2015-06-17 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Crystallographic Study of Peptidoglycan Biosynthesis Enzyme MurD: Domain Movement Revisited.
PLoS ONE, 11, 2016
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2JFF
 | | Crystal structure of MurD ligase in complex with D-Glu containing sulfonamide inhibitor | | Descriptor: | N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-D-GLUTAMIC ACID, SULFATE ION, UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE | | Authors: | Kotnik, M, Humljan, J, Contreras-Martel, C, Oblak, M, Kristan, K, Herve, M, Blanot, D, Urleb, U, Gobec, S, Dessen, A, Solmajer, T. | | Deposit date: | 2007-02-01 | | Release date: | 2007-05-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structural and Functional Characterization of Enantiomeric Glutamic Acid Derivatives as Potential Transition State Analogue Inhibitors of Murd Ligase.
J.Mol.Biol., 370, 2007
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2JFG
 | | Crystal structure of MurD ligase in complex with UMA and ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, SULFATE ION, UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE, ... | | Authors: | Kotnik, M, Humljan, J, Contreras-Martel, C, Oblak, M, Kristan, K, Herve, M, Blanot, D, Urleb, U, Gobec, S, Dessen, A, Solmajer, T. | | Deposit date: | 2007-02-01 | | Release date: | 2007-05-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Structural and functional characterization of enantiomeric glutamic acid derivatives as potential transition state analogue inhibitors of MurD ligase.
J. Mol. Biol., 370, 2007
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2JFH
 | | Crystal structure of MurD ligase in complex with L-Glu containing sulfonamide inhibitor | | Descriptor: | N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-L-GLUTAMIC ACID, SULFATE ION, UDP-N-ACETYLMURAMOYL-ALANINE-D-GLUTAMATE LIGASE | | Authors: | Kotnik, M, Humljan, J, Contreras-Martel, C, Oblak, M, Kristan, K, Herve, M, Blanot, D, Urleb, U, Gobec, S, Dessen, A, Solmajer, T. | | Deposit date: | 2007-02-01 | | Release date: | 2007-05-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural and Functional Characterization of Enantiomeric Glutamic Acid Derivatives as Potential Transition State Analogue Inhibitors of Murd Ligase.
J.Mol.Biol., 370, 2007
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2X5O
 | | Discovery of Novel 5-Benzylidenerhodanine- and 5-Benzylidene- thiazolidine-2,4-dione Inhibitors of MurD Ligase | | Descriptor: | AZIDE ION, CHLORIDE ION, N-({3-[({4-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL}AMINO)METHYL]PHENYL}CARBONYL)-D-GLUTAMIC ACID, ... | | Authors: | Zidar, N, Tomasic, T, Sink, R, Rupnik, V, Kovac, A, Turk, S, Contreras-Martel, C, Dessen, A, Blanot, D, Gobec, S, Zega, A, Peterlin-Masic, L, Kikelja, D. | | Deposit date: | 2010-02-10 | | Release date: | 2010-09-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Discovery of novel 5-benzylidenerhodanine and 5-benzylidenethiazolidine-2,4-dione inhibitors of MurD ligase.
J. Med. Chem., 53, 2010
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2WJP
 | | CRYSTAL STRUCTURE OF MURD LIGASE IN COMPLEX WITH D-GLU CONTAINING RHODANINE INHIBITOR | | Descriptor: | AZIDE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Tomasic, T, Zidar, N, Sink, R, Kovac, A, Rupnik, V, Turk, S, Contreras-Martel, C, Dessen, A, Blanot, D, Muller-Premru, M, Gobec, S, Zega, A, Peterlin-Masic, L, Kikelj, D. | | Deposit date: | 2009-05-28 | | Release date: | 2010-08-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Novel 5-Benzylidenerhodanine and 5-Benzylidenethiazolidine-2,4-Dione Inhibitors of Murd Ligase.
J.Med.Chem., 53, 2010
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4C12
 | | X-ray Crystal Structure of Staphylococcus aureus MurE with UDP-MurNAc- Ala-Glu-Lys and ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Fulop, V, Roper, D.I, Ruane, K.M, Barreteau, H, Boniface, A, Dementin, S, Blanot, D, Mengin-Lecreulx, D, Gobec, S, Dessen, A, Dowson, C.G, Lloyd, A.J. | | Deposit date: | 2013-08-09 | | Release date: | 2013-10-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Specificity Determinants for Lysine Incorporation in Staphylococcus Aureus Peptidoglycan as Revealed by the Structure of a Mure Enzyme Ternary Complex.
J.Biol.Chem., 288, 2013
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3ZM5
 | | CRYSTAL STRUCTURE OF MURF LIGASE IN COMPLEX WITH CYANOTHIOPHENE INHIBITOR | | Descriptor: | 2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-benzamide, UDP-N-ACETYLMURAMOYL-TRIPEPTIDE--D-ALANYL-D-ALANINE LIGASE | | Authors: | Hrast, M, Turk, S, Sosic, I, Knez, D, Randall, C.P, Barreteau, H, Contreras-Martel, C, Dessen, A, ONeill, A.J, Mengin-Lecreulx, D, Blanot, D, Gobec, S. | | Deposit date: | 2013-02-05 | | Release date: | 2013-07-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Structure-Activity Relationships of New Cyanothiophene Inhibitors of the Essential Peptidoglycan Biosynthesis Enzyme Murf.
Eur.J.Med.Chem., 66C, 2013
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3ZM6
 | | CRYSTAL STRUCTURE OF MURF LIGASE IN COMPLEX WITH CYANOTHIOPHENE INHIBITOR | | Descriptor: | N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morpholinosulfonyl)benzamide, UDP-N-ACETYLMURAMOYL-TRIPEPTIDE--D-ALANYL-D-ALANINE LIGASE | | Authors: | Hrast, M, Turk, S, Sosic, I, Knez, D, Randall, C.P, Barreteau, H, Contreras-Martel, C, Dessen, A, ONeill, A.J, Mengin-Lecreulx, D, Blanot, D, Gobec, S. | | Deposit date: | 2013-02-05 | | Release date: | 2013-07-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structure-Activity Relationships of New Cyanothiophene Inhibitors of the Essential Peptidoglycan Biosynthesis Enzyme Murf.
Eur.J.Med.Chem., 66C, 2013
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7BO3
 | | Human Butyrylcholinesterase in complex with N-(2-(1H-Indol-3-yl)ethyl)-2-cycloheptyl-N-methylethan-1-amine | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Meden, A, Knez, D, Nachon, F, Gobec, S. | | Deposit date: | 2021-01-23 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | From tryptophan-based amides to tertiary amines: Optimization of a butyrylcholinesterase inhibitor series.
Eur.J.Med.Chem., 234, 2022
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7BO4
 | | Human Butyrylcholinesterase in complex with 3-(2-(butyl(2-cycloheptylethyl)amino)ethyl)-1H-indol-6-ol | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Meden, A, Knez, D, Nachon, F, Gobec, S. | | Deposit date: | 2021-01-23 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | From tryptophan-based amides to tertiary amines: Optimization of a butyrylcholinesterase inhibitor series.
Eur.J.Med.Chem., 234, 2022
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3AI8
 | | Cathepsin B in complex with the nitroxoline | | Descriptor: | 5-nitroquinolin-8-ol, Cathepsin B | | Authors: | Renko, M, Mirkovic, B, Gobec, S, Kos, J, Turk, D. | | Deposit date: | 2010-05-11 | | Release date: | 2011-05-18 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Novel mechanism of cathepsin B inhibition by antibiotic nitroxoline and related compounds
Chemmedchem, 6, 2011
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2Y1O
 | | Dual-target Inhibitor of MurD and MurE Ligases: Design, Synthesis and Binding Mode Studies | | Descriptor: | (2R)-2-[[3-[[4-[(Z)-(4-OXO-2-SULFANYLIDENE-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL]METHYLAMINO]PHENYL]CARBONYLAMINO]PENTANEDIOIC ACID, DIMETHYL SULFOXIDE, SULFATE ION, ... | | Authors: | Tomasic, T, Sink, R, Kovac, A, Turk, S, Contreras-Martel, C, Dessen, A, Blanot, D, Gobec, S, Zega, A, Kikelj, D, Peterlin-Masic, L. | | Deposit date: | 2010-12-09 | | Release date: | 2011-12-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Dual Inhibitor of MurD and MurE Ligases from Escherichia coli and Staphylococcus aureus.
ACS Med Chem Lett, 3, 2012
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6RLE
 | | Crystal structure of human monoamine oxidase B in complex with styrylpiperidine analogue 97 | | Descriptor: | 4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]piperidine, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Iacovino, L.G, Knez, D, Colettis, N, Sova, M, Pislar, A, Higgs, J, Kamecki, F, Mangialavori, I, Dolsak, A, Zakelj, S, Trontelj, J, Kos, J, Marder, N.M, Gobec, S, Binda, C. | | Deposit date: | 2019-05-02 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Stereoselective Activity of 1-Propargyl-4-styrylpiperidine-like Analogues That Can Discriminate between Monoamine Oxidase Isoforms A and B.
J.Med.Chem., 63, 2020
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6RKB
 | | Crystal structure of human monoamine oxidase B in complex with styrylpiperidine analogue 1 | | Descriptor: | 4-[(~{E})-2-(4-fluorophenyl)ethenyl]-1-[(~{E})-prop-1-enyl]piperidine, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Iacovino, L.G, Knez, D, Colettis, N, Sova, M, Pislar, A, Higgs, J, Kamecki, F, Mangialavori, I, Dolsak, A, Zakelj, S, Trontelj, J, Kos, J, Marder, N.M, Gobec, S, Binda, C. | | Deposit date: | 2019-04-30 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Stereoselective Activity of 1-Propargyl-4-styrylpiperidine-like Analogues That Can Discriminate between Monoamine Oxidase Isoforms A and B.
J.Med.Chem., 63, 2020
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