7ZJT
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![BU of 7zjt by Molmil](/molmil-images/mine/7zjt) | Crystal structure of HsaD from Mycobacterium tuberculosis at 1.96 A resolution | Descriptor: | 1,2-ETHANEDIOL, 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, CHLORIDE ION | Authors: | Barelier, S, Roig-Zamboni, V, Cavalier, J.F, Sulzenbacher, G. | Deposit date: | 2022-04-11 | Release date: | 2022-09-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Direct capture, inhibition and crystal structure of HsaD (Rv3569c) from M. tuberculosis. Febs J., 290, 2023
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7ZM2
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![BU of 7zm2 by Molmil](/molmil-images/mine/7zm2) | Crystal structure of HsaD from Mycobacterium tuberculosis in complex with Cyclophostin-like inhibitor CyC8b | Descriptor: | 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, SULFATE ION, methoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid | Authors: | Barelier, S, Roig-Zamboni, V, Cavalier, J.F, Sulzenbacher, G. | Deposit date: | 2022-04-19 | Release date: | 2022-09-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Direct capture, inhibition and crystal structure of HsaD (Rv3569c) from M. tuberculosis. Febs J., 290, 2023
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7ZM3
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![BU of 7zm3 by Molmil](/molmil-images/mine/7zm3) | Crystal structure of HsaD from Mycobacterium tuberculosis in complex with Cyclipostin-like inhibitor CyC17 | Descriptor: | 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, SULFATE ION, hexadecyl dihydrogen phosphate | Authors: | Barelier, S, Roig-Zamboni, V, Cavalier, J.F, Sulzenbacher, G. | Deposit date: | 2022-04-19 | Release date: | 2022-09-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Direct capture, inhibition and crystal structure of HsaD (Rv3569c) from M. tuberculosis. Febs J., 290, 2023
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7ZM4
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![BU of 7zm4 by Molmil](/molmil-images/mine/7zm4) | Crystal structure of HsaD from Mycobacterium tuberculosis in complex with Cyclipostin-like inhibitor CyC31 | Descriptor: | 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, SULFATE ION, undecyl dihydrogen phosphate | Authors: | Barelier, S, Roig-Zamboni, V, Cavalier, J.F, Sulzenbacher, G. | Deposit date: | 2022-04-19 | Release date: | 2022-09-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Direct capture, inhibition and crystal structure of HsaD (Rv3569c) from M. tuberculosis. Febs J., 290, 2023
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7ZM1
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![BU of 7zm1 by Molmil](/molmil-images/mine/7zm1) | Crystal structure of HsaD from Mycobacterium tuberculosis in complex with Cyclophostin-like inhibitor CyC7b | Descriptor: | 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, SULFATE ION, methoxy-[(~{E},3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]tridec-11-enyl]phosphinous acid | Authors: | Barelier, S, Roig-Zamboni, V, Cavalier, J.F, Sulzenbacher, G. | Deposit date: | 2022-04-19 | Release date: | 2022-09-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Direct capture, inhibition and crystal structure of HsaD (Rv3569c) from M. tuberculosis. Febs J., 290, 2023
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4JMB
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![BU of 4jmb by Molmil](/molmil-images/mine/4jmb) | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine, Cytochrome c peroxidase, ... | Authors: | Barelier, S, Fischer, M. | Deposit date: | 2013-03-13 | Release date: | 2013-05-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Docking to a water-filled model binding site in Cytochrome c Peroxidase To be published
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4JMZ
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![BU of 4jmz by Molmil](/molmil-images/mine/4jmz) | |
4JN0
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![BU of 4jn0 by Molmil](/molmil-images/mine/4jn0) | |
4JMV
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![BU of 4jmv by Molmil](/molmil-images/mine/4jmv) | |
4JMS
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![BU of 4jms by Molmil](/molmil-images/mine/4jms) | |
4JMT
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![BU of 4jmt by Molmil](/molmil-images/mine/4jmt) | |
4OLG
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![BU of 4olg by Molmil](/molmil-images/mine/4olg) | Crystal structure of AmpC beta-lactamase in complex with covalently bound N-formyl 7-aminocephalosporanic acid | Descriptor: | (2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylamino)-2-oxoethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Shoichet, B.K, Barelier, S. | Deposit date: | 2014-01-23 | Release date: | 2014-05-28 | Last modified: | 2014-06-18 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Substrate deconstruction and the nonadditivity of enzyme recognition. J.Am.Chem.Soc., 136, 2014
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4OLD
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![BU of 4old by Molmil](/molmil-images/mine/4old) | Crystal structure of AmpC beta-lactamase in complex with the product form of (6R,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | Descriptor: | (2R)-2-[(R)-amino(carboxy)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Shoichet, B.K, Barelier, S. | Deposit date: | 2014-01-23 | Release date: | 2014-05-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Substrate deconstruction and the nonadditivity of enzyme recognition. J.Am.Chem.Soc., 136, 2014
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4KZ6
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![BU of 4kz6 by Molmil](/molmil-images/mine/4kz6) | Crystal structure of AmpC beta-lactamase in complex with fragment 13 ((2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid) | Descriptor: | (2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | Deposit date: | 2013-05-29 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens. Acs Chem.Biol., 9, 2014
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4KZA
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![BU of 4kza by Molmil](/molmil-images/mine/4kza) | Crystal structure of AmpC beta-lactamase in complex with fragment 48 (3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid) | Descriptor: | 3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | Deposit date: | 2013-05-29 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens. Acs Chem.Biol., 9, 2014
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4KZ7
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![BU of 4kz7 by Molmil](/molmil-images/mine/4kz7) | Crystal structure of AmpC beta-lactamase in complex with fragment 16 ((1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid) | Descriptor: | (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | Deposit date: | 2013-05-29 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens. Acs Chem.Biol., 9, 2014
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4KZ9
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![BU of 4kz9 by Molmil](/molmil-images/mine/4kz9) | Crystal structure of AmpC beta-lactamase in complex with fragment 41 ((4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol) | Descriptor: | (4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol, Beta-lactamase, PHOSPHATE ION | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | Deposit date: | 2013-05-29 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens. Acs Chem.Biol., 9, 2014
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4KZ5
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![BU of 4kz5 by Molmil](/molmil-images/mine/4kz5) | Crystal structure of AmpC beta-lactamase in complex with fragment 5 (N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine) | Descriptor: | Beta-lactamase, N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine, PHOSPHATE ION | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | Deposit date: | 2013-05-29 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens. Acs Chem.Biol., 9, 2014
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4KZ3
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![BU of 4kz3 by Molmil](/molmil-images/mine/4kz3) | Crystal structure of AmpC beta-lactamase in complex with fragment 44 (5-chloro-3-sulfamoylthiophene-2-carboxylic acid) | Descriptor: | 5-chloro-3-sulfamoylthiophene-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | Deposit date: | 2013-05-29 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens. Acs Chem.Biol., 9, 2014
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4KZB
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![BU of 4kzb by Molmil](/molmil-images/mine/4kzb) | Crystal structure of AmpC beta-lactamase in complex with fragment 50 (N-(methylsulfonyl)-N-phenyl-alanine) | Descriptor: | Beta-lactamase, N-(methylsulfonyl)-N-phenyl-D-alanine, N-(methylsulfonyl)-N-phenyl-L-alanine | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | Deposit date: | 2013-05-29 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens. Acs Chem.Biol., 9, 2014
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4KZ8
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![BU of 4kz8 by Molmil](/molmil-images/mine/4kz8) | Crystal structure of AmpC beta-lactamase in complex with fragment 20 (1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione) | Descriptor: | 1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione, Beta-lactamase, PHOSPHATE ION | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | Deposit date: | 2013-05-29 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.282 Å) | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens. Acs Chem.Biol., 9, 2014
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4KZ4
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![BU of 4kz4 by Molmil](/molmil-images/mine/4kz4) | Crystal structure of AmpC beta-lactamase in complex with fragment 60 (2-[(propylsulfonyl)amino]benzoic acid) | Descriptor: | 2-[(propylsulfonyl)amino]benzoic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | Deposit date: | 2013-05-29 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens. Acs Chem.Biol., 9, 2014
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1KVH
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![BU of 1kvh by Molmil](/molmil-images/mine/1kvh) | NCSi-gb-bulge-DNA complex induced formation of a DNA bulge structure by a molecular wedge ligand-post-activated neocarzinostatin chromophore | Descriptor: | 5'-D(*CP*CP*CP*GP*AP*TP*GP*C)-3', 5'-D(*GP*CP*AP*AP*TP*TP*CP*GP*GP*G)-3', SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,1'-[5-HYDROXY-9-[2-METHYLAMINO-2,6-DIDEOXYGALACTOPYRANOSYL-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4-YL)-3A,5,9,9A-TETRAHYDRO-3H-1-OXA-CYCLOPENTA[A]-S-INDACEN-2-ONE]] | Authors: | Gao, X, Stassinopoulos, A, Ji, J, Kwon, Y, Bare, S, Goldberg, I.H. | Deposit date: | 2002-01-26 | Release date: | 2002-06-19 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Induced formation of a DNA bulge structure by a molecular wedge ligand-postactivated neocarzinostatin chromophore. Biochemistry, 41, 2002
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1WT7
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![BU of 1wt7 by Molmil](/molmil-images/mine/1wt7) | Solution structure of BuTX-MTX: a butantoxin-maurotoxin chimera | Descriptor: | BuTX-MTX | Authors: | M'Barek, S, Chagot, B, Andreotti, N, Visan, V, Mansuelle, P, Grissmer, S, Marrakchi, M, El Ayeb, M, Sampieri, F, Darbon, H, Fajloun, Z, De Waard, M, Sabatier, J.-M. | Deposit date: | 2004-11-16 | Release date: | 2004-11-30 | Last modified: | 2022-03-02 | Method: | SOLUTION NMR | Cite: | Increasing the molecular contacts between maurotoxin and Kv1.2 channel augments ligand affinity. Proteins, 60, 2005
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7QFU
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![BU of 7qfu by Molmil](/molmil-images/mine/7qfu) | Crystal Structure of AtlA catalytic domain from Enterococcus feacalis | Descriptor: | GLYCEROL, Peptidoglycan hydrolase | Authors: | Zamboni, V, Barelier, S, Dixon, R, Galley, N, Ghanem, A, Cahuzac, H, Salamaga, B, Davis, P.J, Mesnage, S, Vincent, F. | Deposit date: | 2021-12-06 | Release date: | 2022-09-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Molecular basis for substrate recognition and septum cleavage by AtlA, the major N-acetylglucosaminidase of Enterococcus faecalis. J.Biol.Chem., 298, 2022
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