7ZUL
 
 | | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with 8Az lactone - Streptococcus pneumoniae R6 | | Descriptor: | 6-azido-N-[(2R)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide, CHLORIDE ION, Penicillin-binding protein 1b | | Authors: | Flanders, P.L, Contreras-Martel, C, Martins, A, Brown, N.W, Shirley, J.D, Nauta, K.M, Dessen, A, Carlson, E.E, Ambrose, E.A. | | Deposit date: | 2022-05-12 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.744 Å) | | Cite: | Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones.
Acs Chem.Biol., 17, 2022
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7ZUI
 | | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with lactone 5Az - Streptococcus pneumoniae R6 | | Descriptor: | 6-azido-N-[(2R)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]propan-2-yl]hexanamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Flanders, P.L, Contreras-Martel, C, Martins, A, Brown, N.W, Shirley, J.D, Nauta, K.M, Dessen, A, Carlson, E.E, Ambrose, E.A. | | Deposit date: | 2022-05-12 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones.
Acs Chem.Biol., 17, 2022
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3ZL8
 | | CRYSTAL STRUCTURE OF MURF LIGASE FROM THERMOTOGA MARITIMA IN COMPLEX WITH ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, UDP-N-ACETYLMURAMOYL-TRIPEPTIDE--D-ALANYL-D-ALANINE LIGASE | | Authors: | Favini-Stabile, S, Contreras-Martel, C, Thielens, N, Dessen, A. | | Deposit date: | 2013-01-29 | | Release date: | 2013-09-11 | | Last modified: | 2013-12-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Mreb and Murg as Scaffolds for the Cytoplasmic Steps of Peptidoglycan Biosynthesis
Environ.Microbiol., 15, 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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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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4BUB
 | | CRYSTAL STRUCTURE OF MURE LIGASE FROM THERMOTOGA MARITIMA IN COMPLEX WITH ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, UDP-N-ACETYLMURAMOYL-L-ALANYL-D-GLUTAMATE--LD-LYSINE LIGASE | | Authors: | Favini-Stabile, S, Contreras-Martel, C, Thielens, N, Dessen, A. | | Deposit date: | 2013-06-20 | | Release date: | 2013-07-17 | | Last modified: | 2013-12-18 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Mreb and Murg as Scaffolds for the Cytoplasmic Steps of Peptidoglycan Biosynthesis
Environ.Microbiol., 15, 2013
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4BUC
 | | CRYSTAL STRUCTURE OF MURD LIGASE FROM THERMOTOGA MARITIMA IN APO FORM | | Descriptor: | AMMONIUM ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Favini-Stabile, S, Contreras-Martel, C, Thielens, N, Dessen, A. | | Deposit date: | 2013-06-20 | | Release date: | 2013-07-17 | | Last modified: | 2013-12-18 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Mreb and Murg as Scaffolds for the Cytoplasmic Steps of Peptidoglycan Biosynthesis
Environ.Microbiol., 15, 2013
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2UZA
 | | CRYSTAL STRUCTURE OF THE FREE RADICAL INTERMEDIATE OF PYRUVATE:FERREDOXIN OXIDOREDUCTASE FROM DESULFOVIBRIO AFRICANUS | | Descriptor: | 2-ACETYL-THIAMINE DIPHOSPHATE, CALCIUM ION, CARBON DIOXIDE, ... | | Authors: | Chabriere, E, Cavazza, C, Contreras-Martel, C, Fontecilla-Camps, J.C. | | Deposit date: | 2007-04-27 | | Release date: | 2008-05-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Flexibility of thiamine diphosphate revealed by kinetic crystallographic studies of the reaction of pyruvate-ferredoxin oxidoreductase with pyruvate.
Structure, 14, 2006
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2V3Q
 | | Serendipitous discovery and X-ray structure of a human phosphate binding apolipoprotein | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, HUMAN PHOSPHATE BINDING PROTEIN, ... | | Authors: | Morales, R, Berna, A, Carpentier, P, Elias, M, Contreras-Martel, C, Renault, F, Nicodeme, M, Chesne-Seck, M.-L, Bernier, F, Dupuy, J, Schaeffer, C, Diemer, H, Van Dorsselaer, A, Fontecilla, J.C, Masson, P, Rochu, D, Chabriere, E. | | Deposit date: | 2007-06-20 | | Release date: | 2008-07-22 | | Last modified: | 2016-01-27 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Tandem Use of X-Ray Crystallography and Mass Spectrometry to Obtain Ab Initio the Complete and Exact Amino Acids Sequence of Hpbp, a Human 38kDa Apolipoprotein
Proteins: Struct., Funct., Bioinf., 71, 2008
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2W1K
 | | Crystal Structure of Sortase C-3 (SRTC-3) from Streptococcus pneumoniae | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, PUTATIVE SORTASE | | Authors: | Manzano, C, Contreras-Martel, C, El Mortaji, L, Izore, T, Fenel, D, Vernet, T, Schoehn, G, Di Guilmi, A.M, Dessen, A. | | Deposit date: | 2008-10-17 | | Release date: | 2008-12-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Sortase-Mediated Pilus Fiber Biogenesis in Streptococcus Pneumoniae.
Structure, 16, 2008
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2W1J
 | | CRYSTAL STRUCTURE OF SORTASE C-1 (SRTC-1) from Streptococcus pneumoniae | | Descriptor: | GLYCEROL, PUTATIVE SORTASE | | Authors: | Manzano, C, Contreras-Martel, C, El Mortaji, L, Izore, T, Fenel, D, Vernet, T, Schoehn, G, Di Guilmi, A.M, Dessen, A. | | Deposit date: | 2008-10-17 | | Release date: | 2008-12-23 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Sortase-Mediated Pilus Fiber Biogenesis in Streptococcus Pneumoniae.
Structure, 16, 2008
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2WW8
 | | Structure of the pilus adhesin (RrgA) from Streptococcus pneumoniae | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, CELL WALL SURFACE ANCHOR FAMILY PROTEIN, ... | | Authors: | Izore, T, Contreras-Martel, C, El-Mortaji, L, Manzano, C, Terrasse, R, Vernet, T, Di-Guilmi, A.M, Dessen, A. | | Deposit date: | 2009-10-22 | | Release date: | 2010-01-19 | | Last modified: | 2013-03-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Basis of Host Cell Recognition by the Pilus Adhesin from Streptococcus Pneumoniae
Structure, 18, 2010
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2Y1V
 | | Full length structure of RrgB Pilus protein from Streptococcus pneumoniae | | Descriptor: | CELL WALL SURFACE ANCHOR FAMILY PROTEIN, NICKEL (II) ION | | Authors: | El-Mortaji, L, Contreras-Martel, C, Manzano, C, Vernet, T, Dessen, A, DiGuilmi, A.M. | | Deposit date: | 2010-12-10 | | Release date: | 2011-11-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | The Full-Length Streptococcus Pneumoniae Major Pilin Rrgb Crystallizes in a Fibre-Like Structure, which Presents the D1 Isopeptide Bond and Provides Details on the Mechanism of Pilus Polymerization.
Biochem.J., 441, 2012
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2UUP
 | | Crystal structure of MurD ligase in complex with D-Glu containing sulfonamide inhibitor | | Descriptor: | N-({6-[(4-CYANOBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID, SULFATE ION, UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE | | Authors: | Humljan, J, Kotnik, M, Contreras-Martel, C, Blanot, D, Urleb, U, Dessen, A, Solmajer, T, Gobec, S. | | Deposit date: | 2007-03-06 | | Release date: | 2008-03-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Novel naphthalene-N-sulfonyl-D-glutamic acid derivatives as inhibitors of MurD, a key peptidoglycan biosynthesis enzyme.
J. Med. Chem., 51, 2008
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2VQ2
 | | Crystal structure of PilW, widely conserved type IV pilus biogenesis factor | | Descriptor: | CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Trinidade, M.B, Job, V, Contreras-Martel, C, Pelicic, V, Dessen, A. | | Deposit date: | 2008-03-10 | | Release date: | 2008-05-27 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Structure of a widely conserved type IV pilus biogenesis factor that affects the stability of secretin multimers.
J. Mol. Biol., 378, 2008
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2VTD
 | | Crystal structure of MurD ligase in complex with D-Glu containing sulfonamide inhibitor | | Descriptor: | N-({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID, SULFATE ION, UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE | | Authors: | Humljan, J, Kotnik, M, Contreras-Martel, C, Blanot, D, Urleb, U, Dessen, A, Solmajer, T, Gobec, S. | | Deposit date: | 2008-05-14 | | Release date: | 2008-11-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Novel naphthalene-N-sulfonyl-D-glutamic acid derivatives as inhibitors of MurD, a key peptidoglycan biosynthesis enzyme.
J. Med. Chem., 51, 2008
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2VTE
 | | Crystal structure of MurD ligase in complex with D-Glu containing sulfonamide inhibitor | | Descriptor: | N-({7-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-glutamic acid, SULFATE ION, UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE | | Authors: | Humljan, J, Kotnik, M, Contreras-Martel, C, Blanot, D, Urleb, U, Dessen, A, Solmajer, T, Gobec, S. | | Deposit date: | 2008-05-14 | | Release date: | 2008-11-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Novel naphthalene-N-sulfonyl-D-glutamic acid derivatives as inhibitors of MurD, a key peptidoglycan biosynthesis enzyme.
J. Med. Chem., 51, 2008
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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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2XPC
 | | Second-generation sulfonamide inhibitors of MurD: Activity optimisation with conformationally rigid analogues of D-glutamic acid | | Descriptor: | (1R,3R,4S)-4-[({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)AMINO]CYCLOHEXANE-1,3-DICARBOXYLIC ACID, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Sosic, I, Barreteau, H, Simcic, M, Sink, R, Cesar, J, Golic-Grdadolnik, S, Contreras-Martel, C, Dessen, A, Amoroso, A, Joris, B, Blanot, D, Gobec, S. | | Deposit date: | 2010-08-26 | | Release date: | 2011-05-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Second-Generation Sulfonamide Inhibitors of D- Glutamic Acid-Adding Enzyme: Activity Optimisation with Conformationally Rigid Analogues of D- Glutamic Acid.
Eur.J.Med.Chem, 46, 2011
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2Y66
 | | New 5-Benzylidenethiazolidine-4-one Inhibitors of Bacterial MurD Ligase: Design, Synthesis, Crystal Structures, and Biological Evaluation | | Descriptor: | (2R)-2-[[3-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]carbonylamino]pentanedioic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Zidar, N, Tomasic, T, Sink, R, Kovac, A, Patin, D, Blanot, D, Contreras-Martel, C, Dessen, A, Muller-Premru, M, Zega, A, Gobec, S, Peterlin-Masic, L, Kikelj, D. | | Deposit date: | 2011-01-20 | | Release date: | 2011-10-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | New 5-Benzylidenethiazolidin-4-One Inhibitors of Bacterial Murd Ligase: Design, Synthesis, Crystal Structures, and Biological Evaluation.
Eur.J.Med.Chem, 46, 2011
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2Y67
 | | New 5-Benzylidenethiazolidine-4-one Inhibitors of Bacterial MurD Ligase: Design, Synthesis, Crystal Structures, and Biological Evaluation | | Descriptor: | (2R)-2-[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]sulfonylamino]pentanedioic acid, SULFATE ION, UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE | | Authors: | Zidar, N, Tomasic, T, Sink, R, Kovac, A, Patin, D, Blanot, D, Contreras-Martel, C, Dessen, A, Muller-Premru, M, Zega, A, Gobec, S, Peterlin-Masic, L, Kikelj, D. | | Deposit date: | 2011-01-20 | | Release date: | 2011-10-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | New 5-Benzylidenethiazolidin-4-One Inhibitors of Bacterial Murd Ligase: Design, Synthesis, Crystal Structures, and Biological Evaluation.
Eur.J.Med.Chem, 46, 2011
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2Y68
 | | Structure-based design of a new series of D-glutamic acid-based inhibitors of bacterial MurD ligase | | Descriptor: | 2-[[2-fluoro-5-[[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]amino]methyl]phenyl]carbonylamino]pentanedioic acid, AZIDE ION, CHLORIDE ION, ... | | Authors: | Tomasic, T, Zidar, N, Sink, R, Kovac, A, Patin, D, Blanot, D, Contreras-Martel, C, Dessen, A, Muller-Premru, M, Zega, A, Gobec, S, Peterlin-Masic, L, Kikelj, D. | | Deposit date: | 2011-01-20 | | Release date: | 2011-06-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Structure-based design of a new series of D-glutamic acid based inhibitors of bacterial UDP-N-acetylmuramoyl-L-alanine:D-glutamate ligase (MurD).
J. Med. Chem., 54, 2011
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4JMQ
 | | Crystal structure of pb9: The Dit of bacteriophage T5. | | Descriptor: | Bacteriophage T5 distal tail protein | | Authors: | Flayhan, A, Vellieux, F.M.D, Girard, E, Maury, O, Boulanger, P, Breyton, C. | | Deposit date: | 2013-03-14 | | Release date: | 2013-11-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.895 Å) | | Cite: | Crystal Structure of pb9, the Distal Tail Protein of Bacteriophage T5: a Conserved Structural Motif among All Siphophages.
J.Virol., 88, 2014
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8CJH
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6BZX
 | | Structure of the artificial complex alpha-Rep/Octarellin V.1 crystallized by counter diffusion in a capillary | | Descriptor: | Octarellin V.1, SODIUM ION, alpha-Rep | | Authors: | Aedo, F, Contreras-Martel, C, Martinez-Oyanedel, J, Bunster, M, Minard, P, Van de Weerdt, C, Figueroa, M. | | Deposit date: | 2017-12-26 | | Release date: | 2019-01-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.107 Å) | | Cite: | Crystallization of the artificial complex alpha-Rep/Octarellin V.1 by counter diffusion allowed to have a most complete structure
To Be Published
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