3O8H
 
 | | EthR from Mycobacterium tuberculosis in complex with compound BDM14950 | | Descriptor: | 4-iodo-N-[(1-{2-oxo-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)methyl]benzenesulfonamide, Transcriptional Regulatory Repressor protein (TETR-Family) EthR | | Authors: | Willand, N, Desroses, M, Toto, P, Diri, B, Lens, Z, Villeret, V, Rucktooa, P, Locht, C, Baulard, A, Deprez, B. | | Deposit date: | 2010-08-03 | | Release date: | 2010-09-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Exploring drug target flexibility using in situ click chemistry: application to a mycobacterial transcriptional regulator.
Acs Chem.Biol., 5, 2010
|
|
6FFH
 | | Crystal Structure of mGluR5 in complex with Fenobam at 2.65 A | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{H}-imidazol-2-yl)urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Christopher, J.A, Orgovan, Z, Congreve, M, Dore, A.S, Errey, J.C, Marshall, F.H, Mason, J.S, Okrasa, K, Rucktooa, P, Serrano-Vega, M.J, Ferenczy, G.G, Keseru, G.M. | | Deposit date: | 2018-01-08 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X-ray Structures.
J.Med.Chem., 62, 2019
|
|
6FFI
 | | Crystal Structure of mGluR5 in complex with MMPEP at 2.2 A | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine, Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, ... | | Authors: | Christopher, J.A, Orgovan, Z, Congreve, M, Dore, A.S, Errey, J.C, Marshall, F.H, Mason, J.S, Okrasa, K, Rucktooa, P, Serrano-Vega, M.J, Ferenczy, G.G, Keseru, G.M. | | Deposit date: | 2018-01-08 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X-ray Structures.
J.Med.Chem., 62, 2019
|
|
3Q0V
 | | ETHR From mycobacterium tuberculosis in complex with compound bdm31369 | | Descriptor: | 4-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one, HTH-type transcriptional regulator EthR | | Authors: | Flipo, M, Desroses, M, Dirie, B, Carette, X, Leroux, F, Lens, Z, Rucktooa, P, Leroux, F, Piveteau, C, Demirkaya, F, Locht, C, Villeret, V, Christophe, T, Jeon, H.K, Brodin, P, Deprez, B, Baulard, A, Willand, N. | | Deposit date: | 2010-12-16 | | Release date: | 2012-01-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design, synthesis and optimization of new EthR inhibitors. A new alternative approach to fight tuberculosis by boosting ethionamide
To be Published
|
|
3Q0U
 | | EthR from Mycobacterium tuberculosis in complex with compound BDM31379 | | Descriptor: | 2-phenyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone, HTH-type transcriptional regulator EthR | | Authors: | Flipo, M, Desroses, M, Dirie, B, Carette, X, Lens, Z, Rucktooa, P, Leroux, F, Piveteau, C, Demirkaya, F, Locht, C, Villeret, V, Christophe, T, Jeon, H.K, Brodin, P, Deprez, B, Baulard, A, Willand, N. | | Deposit date: | 2010-12-16 | | Release date: | 2012-01-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, synthesis and optimization of new EthR inhibitors. A new alternative approach to fight tuberculosis by boosting ethionamide
To be Published
|
|
6HLP
 | | Crystal structure of the Neurokinin 1 receptor in complex with the small molecule antagonist Netupitant | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide, CITRIC ACID, ... | | Authors: | Schoppe, J, Ehrenmann, J, Klenk, C, Rucktooa, P, Schutz, M, Dore, A.S, Pluckthun, A. | | Deposit date: | 2018-09-11 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of the human neurokinin 1 receptor in complex with clinically used antagonists.
Nat Commun, 10, 2019
|
|
6HLO
 | | Crystal structure of the Neurokinin 1 receptor in complex with the small molecule antagonist Aprepitant | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 5-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one, CITRIC ACID, ... | | Authors: | Schoppe, J, Ehrenmann, J, Klenk, C, Rucktooa, P, Schutz, M, Dore, A.S, Pluckthun, A. | | Deposit date: | 2018-09-11 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structures of the human neurokinin 1 receptor in complex with clinically used antagonists.
Nat Commun, 10, 2019
|
|
6HLL
 | | Crystal structure of the Neurokinin 1 receptor in complex with the small molecule antagonist CP-99,994 | | Descriptor: | (2~{S},3~{S})-~{N}-[(2-methoxyphenyl)methyl]-2-phenyl-piperidin-3-amine, Substance-P receptor,GlgA glycogen synthase,Substance-P receptor | | Authors: | Schoppe, J, Ehrenmann, J, Klenk, C, Rucktooa, P, Schutz, M, Dore, A.S, Pluckthun, A. | | Deposit date: | 2018-09-11 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.27 Å) | | Cite: | Crystal structures of the human neurokinin 1 receptor in complex with clinically used antagonists.
Nat Commun, 10, 2019
|
|
4BFQ
 | | Assembly of a triple pi-stack of ligands in the binding site of Aplysia californica acetylcholine binding protein (AChBP) | | Descriptor: | 4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimidine-2-carboximidamide, GLYCEROL, SOLUBLE ACETYLCHOLINE RECEPTOR | | Authors: | Stornaiuolo, M, De Kloe, G.E, Rucktooa, P, Fish, A, van Elk, R, Edink, E.S, Bertrand, D, Smit, A.B, de Esch, I.J.P, Sixma, T.K. | | Deposit date: | 2013-03-21 | | Release date: | 2013-05-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Assembly of a Pi-Pi Stack of Ligands in the Binding Site of an Acetylcholine Binding Protein
Nat.Commun., 4, 2013
|
|
2QPQ
 | | Structure of Bug27 from Bordetella pertussis | | Descriptor: | CITRIC ACID, protein Bug27 | | Authors: | Herrou, J, Bompard, C. | | Deposit date: | 2007-07-25 | | Release date: | 2007-08-21 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structure-based mechanism of ligand binding for periplasmic solute-binding protein of the Bug family.
J.Mol.Biol., 373, 2007
|
|
3CQL
 | | Crystal Structure of GH family 19 chitinase from Carica papaya | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, Endochitinase, ... | | Authors: | Huet, J, Rucktoa, P, Clantin, B, Azarkan, M, Looze, Y, Villeret, V, Wintjens, R. | | Deposit date: | 2008-04-03 | | Release date: | 2008-08-05 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | X-ray Structure of Papaya Chitinase Reveals the Substrate Binding Mode of Glycosyl Hydrolase Family 19 Chitinases.
Biochemistry, 47, 2008
|
|
6H02
 | |
3QPL
 | | G106W mutant of EthR from Mycobacterium tuberculosis | | Descriptor: | HTH-type transcriptional regulator EthR | | Authors: | Carette, X, Willery, E, Hoos, S, Lecat-Guillet, N, Frenois, F, Dirie, B, Villeret, V, England, P, Deprez, B, Locht, C, Willand, N, Baulard, A. | | Deposit date: | 2011-02-14 | | Release date: | 2011-12-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural activation of the transcriptional repressor EthR from Mycobacterium tuberculosis by single amino acid change mimicking natural and synthetic ligands.
Nucleic Acids Res., 40, 2012
|
|
3Q0W
 | | ETHR From mycobacterium tuberculosis in complex with compound BDM33066 | | Descriptor: | (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one, GLYCEROL, HTH-type transcriptional regulator EthR | | Authors: | Flipo, M, Desrose, M, Dirie, B, Carette, X, Leroux, F, Lens, Z, Rucktooa, P, Piveteau, C, Demirkaya, F, Locht, C, Villeret, V, Christophe, T, Jeon, H.K, Brodin, P, Deprez, B, Baulard, A, Willand, N. | | Deposit date: | 2010-12-16 | | Release date: | 2011-12-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural activation of the transcriptional repressor EthR from Mycobacterium tuberculosis by single amino acid change mimicking natural and synthetic ligands.
Nucleic Acids Res., 40, 2012
|
|
4QKY
 | | Crystal Structure Analysis of the Membrane Transporter FhaC | | Descriptor: | Filamentous hemagglutinin transporter protein FhaC, PHOSPHATE ION | | Authors: | Maier, T, Clantin, B, Gruss, F, Dewitte, F, Delattre, A.S, Jacob-Dubuisson, F, Hiller, S, Villeret, V. | | Deposit date: | 2014-06-10 | | Release date: | 2014-10-22 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Conserved Omp85 lid-lock structure and substrate recognition in FhaC
Nat Commun, 6, 2015
|
|
4QL0
 | | Crystal Structure Analysis of the Membrane Transporter FhaC (double mutant V169T, I176N) | | Descriptor: | DI(HYDROXYETHYL)ETHER, Filamentous hemagglutinin transporter protein FhaC, HEXAETHYLENE GLYCOL, ... | | Authors: | Maier, T, Clantin, B, Gruss, F, Dewitte, F, Delattre, A.S, Jacob-Dubuisson, F, Hiller, S, Villeret, V. | | Deposit date: | 2014-06-10 | | Release date: | 2015-06-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Conserved Omp85 lid-lock structure and substrate recognition in FhaC
Nat Commun, 6, 2015
|
|
