8THV
 
 | | FARFAR-NMR ensemble of HIV-1 TAR with apical loop capturing ground and excited conformational states | | Descriptor: | RNA (29-MER) | | Authors: | Roy, R, Geng, A, Shi, H, Merriman, D.K, Dethoff, E.A, Salmon, L, Al-Hashimi, H.M. | | Deposit date: | 2023-07-18 | | Release date: | 2023-08-02 | | Last modified: | 2023-11-01 | | Method: | SOLUTION NMR | | Cite: | Kinetic Resolution of the Atomic 3D Structures Formed by Ground and Excited Conformational States in an RNA Dynamic Ensemble.
J.Am.Chem.Soc., 145, 2023
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4LXF
 | | Crystal structure of M. tuberculosis TreS | | Descriptor: | CALCIUM ION, GLYCEROL, SULFATE ION, ... | | Authors: | Roy, R, Besra, G.S, Futterer, K. | | Deposit date: | 2013-07-29 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Synthesis of alpha-glucan in mycobacteria involves a hetero-octameric complex of trehalose synthase TreS and Maltokinase Pep2.
Acs Chem.Biol., 8, 2013
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1B25
 | | FORMALDEHYDE FERREDOXIN OXIDOREDUCTASE FROM PYROCOCCUS FURIOSUS | | Descriptor: | IRON/SULFUR CLUSTER, PROTEIN (FORMALDEHYDE FERREDOXIN OXIDOREDUCTASE), TUNGSTOPTERIN | | Authors: | Hu, Y.L, Faham, S, Roy, R, Adams, M.W.W, Rees, D.C. | | Deposit date: | 1998-12-04 | | Release date: | 1999-03-24 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Formaldehyde ferredoxin oxidoreductase from Pyrococcus furiosus: the 1.85 A resolution crystal structure and its mechanistic implications.
J.Mol.Biol., 286, 1999
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1B4N
 | | FORMALDEHYDE FERREDOXIN OXIDOREDUCTASE FROM PYROCOCCUS FURIOSUS, COMPLEXED WITH GLUTARATE | | Descriptor: | CALCIUM ION, FORMALDEHYDE FERREDOXIN OXIDOREDUCTASE, GLUTARIC ACID, ... | | Authors: | Hu, Y.L, Faham, S, Roy, R, Adams, M.W.W, Rees, D.C. | | Deposit date: | 1998-12-24 | | Release date: | 1999-05-18 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Formaldehyde ferredoxin oxidoreductase from Pyrococcus furiosus: the 1.85 A resolution crystal structure and its mechanistic implications.
J.Mol.Biol., 286, 1999
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2VUC
 | | PA-IIL lectin from Pseudomonas aeruginosa complexed with Fucose- derived glycomimetics | | Descriptor: | CALCIUM ION, FUCOSE-BINDING LECTIN PA-IIL, SULFATE ION, ... | | Authors: | Beha, S, Marotte, K, Sabin, C, Mitchell, E.P, Imberty, A, Roy, R. | | Deposit date: | 2008-05-22 | | Release date: | 2009-07-21 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Fucose-Derived Glycomimetics as High Affinity Ligands for Bacterial Lectin Pa-Iil from Pseudomonas Aeruginosa
To be Published
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8U3M
 | | The FARFAR-MD-NMR ensemble of an HIV-1 TAR excited state | | Descriptor: | The excited state of HIV-1 transactivation response element (31-MER) | | Authors: | Geng, A, Ganser, L, Roy, R, Shi, H, Pratihar, S, Case, D.A, Al-Hashimi, H.M. | | Deposit date: | 2023-09-07 | | Release date: | 2023-10-04 | | Last modified: | 2024-01-03 | | Method: | SOLUTION NMR | | Cite: | An RNA excited conformational state at atomic resolution.
Nat Commun, 14, 2023
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7JU1
 | | The FARFAR-NMR Ensemble of 29-mer HIV-1 Trans-activation Response Element RNA (N=20) | | Descriptor: | RNA (29-MER) | | Authors: | Shi, H, Rangadurai, A, Roy, R, Yesselman, J.D, Al-Hashimi, H.M. | | Deposit date: | 2020-08-18 | | Release date: | 2020-10-07 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Rapid and accurate determination of atomistic RNA dynamic ensemble models using NMR and structure prediction
Nat Commun, 11, 2020
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2VUD
 | | PA-IIL lectin from pseudomonas aeruginosa complexed with fucose- derived glycomimetics | | Descriptor: | CALCIUM ION, FUCOSE-BINDING LECTIN PA-IIL, SULFATE ION, ... | | Authors: | Beha, S, Marotte, K, Sabin, C, Mitchell, E.P, Imberty, A, Roy, R. | | Deposit date: | 2008-05-22 | | Release date: | 2009-07-21 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Fucose-Derived Glycomimetics as High Affinity Ligands for Bacterial Lectin Pa-Iil from Pseudomonas Aeruginosa
To be Published
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4A6S
 | | Structure of the PAIL lectin from Pseudomonas aeruginosa in complex with 2-Naphtyl-1-thio-beta-D-galactopyranoside | | Descriptor: | CALCIUM ION, PA-I GALACTOPHILIC LECTIN, naphthalen-2-yl 1-thio-beta-D-galactopyranoside | | Authors: | Rodrigue, J, Ganne, G, Blanchard, B, Saucier, C, Giguere, D, Chiao, T.S, Varrot, A, Imberty, A, Roy, R. | | Deposit date: | 2011-11-08 | | Release date: | 2012-10-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Aromatic Thioglycoside Inhibitors Against the Virulence Factor Leca from Pseudomonas Aeruginosa.
Org.Biomol.Chem., 11, 2013
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2WR9
 | | CRYSTAL STRUCTURE OF BURKHOLDERIA CENOCEPACIA LECTIN (BCLA) COMPLEXED WITH AMAN1-3MAN DISACCHARIDE | | Descriptor: | CALCIUM ION, LECTIN, SULFATE ION, ... | | Authors: | Lameignere, E, Shiao, T.C, Roy, R, Wimmerova, M, Dubreuil, F, Varrot, A, Imberty, A. | | Deposit date: | 2009-09-01 | | Release date: | 2009-09-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Basis of the Affinity for Oligomannosides and Analogs Displayed by Bc2L-A, a Burkholderia Cenocepacia Soluble Lectin.
Glycobiology, 20, 2010
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2WRA
 | | BclA lectin from Burkholderia cenocepacia complexed with aMan1(aMan1- 6)-3Man trisaccharide | | Descriptor: | CALCIUM ION, LECTIN, SULFATE ION, ... | | Authors: | Lameignere, E, Shiao, T.C, Roy, R, Wimmerova, M, Dubreuil, F, Varrot, A, Imberty, A. | | Deposit date: | 2009-09-01 | | Release date: | 2009-09-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structural Basis of the Affinity for Oligomannosides and Analogs Displayed by Bc2L-A, a Burkholderia Cenocepacia Soluble Lectin.
Glycobiology, 20, 2010
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2JDH
 | | Lectin PA-IIL of P.aeruginosa complexed with disaccharide derivative | | Descriptor: | 2H-1,2,3-TRIAZOL-4-YLMETHANOL, CALCIUM ION, FUCOSE-BINDING LECTIN PA-IIL, ... | | Authors: | Marotte, K, Sabin, C, Preville, C, Pymbock, M, Deguise, I, Wimmerova, M, Mitchell, E.P, Imberty, A, Roy, R. | | Deposit date: | 2007-01-09 | | Release date: | 2007-07-24 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | X-Ray Structures and Thermodynamics of the Interaction of Pa-Iil from Pseudomonas Aeruginosa with Disaccharide Derivatives.
Chemmedchem, 2, 2007
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2JDK
 | | Lectin PA-IIL of P.aeruginosa complexed with disaccharide derivative | | Descriptor: | CALCIUM ION, FUCOSE-BINDING LECTIN PA-IIL, METHYL 2H-1,2,3-TRIAZOLE-4-CARBOXYLATE, ... | | Authors: | Marotte, K, Sabin, C, Preville, C, Pymbock, M, Deguise, I, Wimmerova, M, Mitchell, E.P, Imberty, A, Roy, R. | | Deposit date: | 2007-01-10 | | Release date: | 2007-07-24 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | X-Ray Structures and Thermodynamics of the Interaction of Pa-Iil from Pseudomonas Aeruginosa with Disaccharide Derivatives.
Chemmedchem, 2, 2007
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4AVH
 | | Structure of the FimH lectin domain in the trigonal space group, in complex with a thioalkyl alpha-D-mannoside at 2.1 A resolution | | Descriptor: | 3-(propylsulfanyl)propyl alpha-D-mannopyranoside, FIMH, NICKEL (II) ION, ... | | Authors: | Wellens, A, Lahmann, M, Touaibia, M, Vaucher, J, Oscarson, S, Roy, R, Remaut, H, Bouckaert, J. | | Deposit date: | 2012-05-26 | | Release date: | 2012-06-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.105 Å) | | Cite: | The Tyrosine Gate as a Potential Entropic Lever in the Receptor-Binding Site of the Bacterial Adhesin Fimh.
Biochemistry, 51, 2012
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4AV4
 | | FimH lectin domain co-crystal with a alpha-D-mannoside O-linked to a propynyl pyridine | | Descriptor: | 3-(pyridin-3-yl)prop-2-yn-1-yl alpha-D-mannopyranoside, FIMH | | Authors: | Bouckaert, J, Touaibia, M, Roos, G, Shiao, T.C, Wang, Q, Papadopoulos, A, Roy, R. | | Deposit date: | 2012-05-23 | | Release date: | 2012-06-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Tyrosine Gate as a Potential Entropic Lever in the Receptor-Binding Site of the Bacterial Adhesin Fimh.
Biochemistry, 51, 2012
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4ATT
 | | FimH lectin domain co-crystal with a alpha-D-mannoside O-linked to a propynyl para methoxy phenyl | | Descriptor: | 3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannopyranoside, FIMH | | Authors: | Bouckaert, J, Touaibia, M, Roos, G, Shiao, T.C, Wang, Q, Papadopoulos, A, Roy, R. | | Deposit date: | 2012-05-09 | | Release date: | 2013-05-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.251 Å) | | Cite: | Validation of Reactivity Descriptors to Assess the Aromatic Stacking within the Tyrosine Gate of Fimh.
Acs Med.Chem.Lett., 4, 2013
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4AVI
 | | Structure of the FimH lectin domain in the trigonal space group, in complex with a methyl ester octyl alpha-D-mannoside at 2.4 A resolution | | Descriptor: | FIMH, METHYL ESTER OCTYL ALPHA-1O-D-MANNOPYRANNOSIDE, NICKEL (II) ION, ... | | Authors: | Wellens, A, Lahmann, M, Touaibia, M, Vaucher, J, Oscarson, S, Roy, R, Remaut, H, Bouckaert, J. | | Deposit date: | 2012-05-26 | | Release date: | 2012-06-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Tyrosine Gate as a Potential Entropic Lever in the Receptor-Binding Site of the Bacterial Adhesin Fimh.
Biochemistry, 51, 2012
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4AUY
 | | Structure of the FimH lectin domain in the trigonal space group, in complex with an hydroxyl propynyl phenyl alpha-D-mannoside at 2.1 A resolution | | Descriptor: | 4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-D-mannopyranoside, FIMH, NICKEL (II) ION, ... | | Authors: | Wellens, A, Lahmann, M, Touaibia, M, Vaucher, J, Oscarson, S, Roy, R, Remaut, H, Bouckaert, J. | | Deposit date: | 2012-05-22 | | Release date: | 2012-06-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.102 Å) | | Cite: | The Tyrosine Gate as a Potential Entropic Lever in the Receptor-Binding Site of the Bacterial Adhesin Fimh.
Biochemistry, 51, 2012
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4AV0
 | | Structure of the FimH lectin domain in the trigonal space group, in complex with a methoxy phenyl propynyl alpha-D-mannoside at 2.1 A resolution | | Descriptor: | 3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannopyranoside, FIMH, NICKEL (II) ION, ... | | Authors: | Wellens, A, Lahmann, M, Touaibia, M, Vaucher, J, Oscarson, S, Roy, R, Remaut, H, Bouckaert, J. | | Deposit date: | 2012-05-23 | | Release date: | 2012-06-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.099 Å) | | Cite: | The Tyrosine Gate as a Potential Entropic Lever in the Receptor-Binding Site of the Bacterial Adhesin Fimh.
Biochemistry, 51, 2012
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4AUJ
 | | FimH lectin domain co-crystal with a alpha-D-mannoside O-linked to para hydroxypropargyl phenyl | | Descriptor: | 4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-D-mannopyranoside, FIMH | | Authors: | Bouckaert, J, Touaibia, M, Roos, G, Shiao, T.C, Wang, Q, Papadopoulos, A, Roy, R. | | Deposit date: | 2012-05-17 | | Release date: | 2013-05-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.527 Å) | | Cite: | Validation of Reactivity Descriptors to Assess the Aromatic Stacking within the Tyrosine Gate of Fimh.
Acs Med.Chem.Lett., 4, 2013
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4AVK
 | | Structure of trigonal FimH lectin domain crystal soaked with an alpha- D-mannoside O-linked to propynyl pyridine at 2.4A resolution | | Descriptor: | 3-(pyridin-3-yl)prop-2-yn-1-yl alpha-D-mannopyranoside, FIMH, NICKEL (II) ION, ... | | Authors: | Wellens, A, Lahmann, M, Touaibia, M, Vaucher, J, Oscarson, S, Roy, R, Remaut, H, Bouckaert, J. | | Deposit date: | 2012-05-26 | | Release date: | 2012-06-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Tyrosine Gate as a Potential Entropic Lever in the Receptor-Binding Site of the Bacterial Adhesin Fimh.
Biochemistry, 51, 2012
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4AV5
 | | Structure of a triclinic crystal of the FimH lectin domain in complex with a propynyl biphenyl alpha-D-mannoside, at 1.4 A resolution | | Descriptor: | (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-phenylphenyl)prop-2-ynoxy]oxane-3,4,5-triol, FIMH, SULFATE ION | | Authors: | Wellens, A, Lahmann, M, Touaibia, M, Vaucher, J, Oscarson, S, Roy, R, Remaut, H, Bouckaert, J. | | Deposit date: | 2012-05-23 | | Release date: | 2012-06-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The Tyrosine Gate as a Potential Entropic Lever in the Receptor-Binding Site of the Bacterial Adhesin Fimh.
Biochemistry, 51, 2012
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4AVJ
 | | Structure of the FimH lectin domain in the trigonal space group, in complex with a methanol triazol ethyl phenyl alpha-D-mannoside at 2.1 A resolution | | Descriptor: | FIMH, METHANOL TRIAZOL ETHYL PHENYL 1O-ALPHA-D-MANNOPYRANOSIDE, NICKEL (II) ION, ... | | Authors: | Wellens, A, Lahmann, M, Touaibia, M, Vaucher, J, Oscarson, S, Roy, R, Remaut, H, Bouckaert, J. | | Deposit date: | 2012-05-26 | | Release date: | 2012-06-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.105 Å) | | Cite: | The Tyrosine Gate as a Potential Entropic Lever in the Receptor-Binding Site of the Bacterial Adhesin Fimh.
Biochemistry, 51, 2012
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4AUU
 | | Crystal structure of apo FimH lectin domain at 1.5 A resolution | | Descriptor: | 1,2-ETHANEDIOL, FIMH, NICKEL (II) ION, ... | | Authors: | Wellens, A, Lahmann, M, Touaibia, M, Vaucher, J, Oscarson, S, Roy, R, Remaut, H, Bouckaert, J. | | Deposit date: | 2012-05-22 | | Release date: | 2012-06-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The Tyrosine Gate as a Potential Entropic Lever in the Receptor-Binding Site of the Bacterial Adhesin Fimh.
Biochemistry, 51, 2012
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6V8Y
 | | Structure of a Sodium Potassium ion Channel | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, POTASSIUM ION, Potassium channel protein, ... | | Authors: | Roy, R, Weiss, K.L, Coates, L. | | Deposit date: | 2019-12-12 | | Release date: | 2021-04-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Structural plasticity of the selectivity filter in a nonselective ion channel.
Iucrj, 8, 2021
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