5X0S
 
 | | Solution NMR structure of peptide toxin SsTx from Scolopendra subspinipes mutilans | | Descriptor: | SsTx | | Authors: | Wu, F, Luo, L, Qu, D, Zhang, L, Tian, C, Lai, R. | | Deposit date: | 2017-01-23 | | Release date: | 2018-01-24 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Centipedes subdue giant prey by blocking KCNQ channels
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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2O9Q
 | | The crystal structure of Bovine Trypsin complexed with a small inhibition peptide ORB2K | | Descriptor: | CALCIUM ION, Cationic trypsin, ORB2K, ... | | Authors: | Li, J, Zhang, C, Xu, X, Wang, J, Gong, W, Lai, R. | | Deposit date: | 2006-12-14 | | Release date: | 2007-12-25 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | From protease inhibitor to antibiotics: single point mutation makes tremendous functional shift
To be Published
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3QH2
 | | Crystal structure of TenI from Bacillus subtilis complexed with product cThz-P | | Descriptor: | 4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid, Regulatory protein tenI, SULFATE ION | | Authors: | Han, Y, Zhang, Y, Hazra, A, Chatterjee, A, Lai, R, Begley, T.P, Ealick, S.E. | | Deposit date: | 2011-01-25 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.231 Å) | | Cite: | A Missing Enzyme in Thiamin Thiazole Biosynthesis: Identification of TenI as a Thiazole Tautomerase.
J.Am.Chem.Soc., 133, 2011
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4ESW
 | | Crystal structure of C. albicans Thi5 H66G mutant | | Descriptor: | CITRIC ACID, Pyrimidine biosynthesis enzyme THI13 | | Authors: | Fenwick, M.K, Huang, S, Zhang, Y, Lai, R, Hazra, A, Rajashankar, K, Philmus, B, Kinsland, C, Sanders, J, Begley, T.P, Ealick, S.E. | | Deposit date: | 2012-04-23 | | Release date: | 2012-09-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Thiamin pyrimidine biosynthesis in Candida albicans : a remarkable reaction between histidine and pyridoxal phosphate.
J.Am.Chem.Soc., 134, 2012
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4ESX
 | | Crystal structure of C. albicans Thi5 complexed with PLP | | Descriptor: | Pyrimidine biosynthesis enzyme THI13 | | Authors: | Huang, S, Fenwick, M.K, Zhang, Y, Lai, R, Hazra, A, Rajashankar, K, Philmus, B, Kinsland, C, Sanders, J, Begley, T.P, Ealick, S.E. | | Deposit date: | 2012-04-23 | | Release date: | 2012-09-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Thiamin pyrimidine biosynthesis in Candida albicans : a remarkable reaction between histidine and pyridoxal phosphate.
J.Am.Chem.Soc., 134, 2012
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6LF5
 | | The solution structure of ShSPI | | Descriptor: | ShSPI | | Authors: | Luan, N, Rong, M.Q, Liu, J.X, Lai, R. | | Deposit date: | 2019-11-29 | | Release date: | 2020-12-02 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Identification and Characterization of ShSPI, a Kazal-Type Elastase Inhibitor from the Venom of Scolopendra Hainanum .
Toxins, 11, 2019
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2M35
 | | NMR study of k-Ssm1a | | Descriptor: | k-Ssm1a | | Authors: | King, G.F, Undheim, E.A, Mobli, M, Yang, S, Rong, M, Lai, R. | | Deposit date: | 2013-01-09 | | Release date: | 2014-01-15 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | NMR study of k-Ssm1a
To be Published
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2JQW
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2KCR
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1TFC
 | | CRYSTAL STRUCTURE OF THE LIGAND-BINDING DOMAIN OF THE ESTROGEN-RELATED RECEPTOR GAMMA IN COMPLEX WITH A STEROID RECEPTOR COACTIVATOR-1 PEPTIDE | | Descriptor: | Estrogen-related receptor gamma, steroid receptor coactivator-1 | | Authors: | Greschik, H, Flaig, R, Renaud, J.P, Moras, D. | | Deposit date: | 2004-05-27 | | Release date: | 2004-07-27 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Basis for the Deactivation of the Estrogen-related Receptor {gamma} by Diethylstilbestrol or 4-Hydroxytamoxifen and Determinants of Selectivity.
J.Biol.Chem., 279, 2004
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3G1M
 | | EthR from Mycobacterium tuberculosis in complex with compound BDM31381 | | Descriptor: | 1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine, TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN (TETR-FAMILY) ETHR | | Authors: | Willand, N, Dirie, B, Carette, X, Bifani, P, Singhal, A, Desroses, M, Leroux, F, Willery, E, Mathys, V, Deprez-Poulain, R, Delcroix, G, Frenois, F, Aumercier, M, Locht, C, Villeret, V, Deprez, B, Baulard, A.R. | | Deposit date: | 2009-01-30 | | Release date: | 2009-07-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Synthetic EthR inhibitors boost antituberculous activity of ethionamide.
Nat.Med. (N.Y.), 15, 2009
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3G1O
 | | EthR from Mycobacterium tuberculosis in complex with compound BDM14500 | | Descriptor: | TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN (TETR-FAMILY) ETHR, tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate | | Authors: | Willand, N, Dirie, B, Carette, X, Bifani, P, Singhal, A, Desroses, M, Leroux, F, Willery, E, Mathys, V, Deprez-Poulain, R, Delcroix, G, Frenois, F, Aumercier, M, Locht, C, Villeret, V, Deprez, B, Baulard, A.R. | | Deposit date: | 2009-01-30 | | Release date: | 2009-07-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Synthetic EthR inhibitors boost antituberculous activity of ethionamide.
NAT.MED. (N.Y.), 15, 2009
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3G1L
 | | EthR from Mycobacterium tuberculosis in complex with compound BDM14744 | | Descriptor: | 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole, TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN (TETR-FAMILY) ETHR | | Authors: | Willand, N, Dirie, B, Carette, X, Bifani, P, Singhal, A, Desroses, M, Leroux, F, Willery, E, Mathys, V, Deprez-Poulain, R, Delcroix, G, Frenois, F, Aumercier, M, Locht, C, Villeret, V, Deprez, B, Baulard, A.R. | | Deposit date: | 2009-01-30 | | Release date: | 2009-07-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Synthetic EthR inhibitors boost antituberculous activity of ethionamide.
Nat.Med. (N.Y.), 15, 2009
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2YPU
 | | human insulin degrading enzyme E111Q in complex with inhibitor compound 41367 | | Descriptor: | 2-[[2-[[(2S)-3-(3H-IMIDAZOL-4-YL)-1-METHOXY-1-OXO-PROPAN-2-YL]AMINO]-2-OXO-ETHYL]-(PHENYLMETHYL)AMINO]ETHANOIC ACID, INSULIN-DEGRADING ENZYME, ZINC ION | | Authors: | Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.-J. | | Deposit date: | 2012-11-01 | | Release date: | 2012-11-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Imidazole-Derived 2-[N-Carbamoylmethyl-Alkylamino]Acetic Acids,Substrate-Dependent Modulators of Insulin-Degrading Enzyme in Amyloid-Beta Hydrolysis
Eur J Med Chem, 79C, 2014
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6YB7
 | | SARS-CoV-2 main protease with unliganded active site (2019-nCoV, coronavirus disease 2019, COVID-19). | | Descriptor: | 3C-like proteinase, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE | | Authors: | Owen, C.D, Lukacik, P, Strain-Damerell, C.M, Douangamath, A, Powell, A.J, Fearon, D, Brandao-Neto, J, Crawshaw, A.D, Aragao, D, Williams, M, Flaig, R, Hall, D.R, McAuley, K.E, Mazzorana, M, Stuart, D.I, von Delft, F, Walsh, M.A. | | Deposit date: | 2020-03-16 | | Release date: | 2020-03-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | COVID-19 main protease with unliganded active site
To Be Published
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4DTT
 | | Crystal structure of human insulin degrading enzyme (ide) in complex with compund 41367 | | Descriptor: | 2-[[2-[[(2S)-3-(3H-IMIDAZOL-4-YL)-1-METHOXY-1-OXO-PROPAN-2-YL]AMINO]-2-OXO-ETHYL]-(PHENYLMETHYL)AMINO]ETHANOIC ACID, Insulin-degrading enzyme, ZINC ION | | Authors: | Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J. | | Deposit date: | 2012-02-21 | | Release date: | 2013-02-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.22 Å) | | Cite: | Imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, substrate-dependent modulators of insulin-degrading enzyme in amyloid-beta hydrolysis.
Eur.J.Med.Chem., 79, 2014
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5J6S
 | | Crystal structure of Endoplasmic Reticulum Aminopeptidase 2 (ERAP2) in complex with a hydroxamic derivative ligand | | Descriptor: | (2S)-N~1~-benzyl-2-[(4-fluorophenyl)methyl]-N~3~-hydroxypropanediamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Saridakis, E, Giastas, P, Mpakali, A, Deprez-Poulain, R, Stratikos, E. | | Deposit date: | 2016-04-05 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structures of ERAP2 Complexed with Inhibitors Reveal Pharmacophore Requirements for Optimizing Inhibitor Potency.
ACS Med Chem Lett, 8, 2017
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4GS8
 | | Structure analysis of cysteine free insulin degrading enzyme (ide) with compound bdm43079 [{[(s)-2-(1h-imidazol-4-yl)-1-methylcarbamoyl-ethylcarbamoyl]-methyl}-(3-phenyl-propyl)-amino]-acetic acid | | Descriptor: | Insulin-degrading enzyme, N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-N-methyl-L-histidinamide, ZINC ION | | Authors: | Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J. | | Deposit date: | 2012-08-27 | | Release date: | 2013-08-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, substrate-dependent modulators of insulin-degrading enzyme in amyloid-beta hydrolysis.
Eur.J.Med.Chem., 79, 2014
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4GSC
 | | Structure analysis of insulin degrading enzyme with compound bdm41559 ((s)-2-[2-(carboxymethyl-phenethyl-amino)-acetylamino]-3-(1h-imidazol-4-yl)-propionic acid methyl ester) | | Descriptor: | Insulin-degrading enzyme, ZINC ION, methyl N-(carboxymethyl)-N-(2-phenylethyl)glycyl-L-histidinate | | Authors: | Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J. | | Deposit date: | 2012-08-27 | | Release date: | 2013-08-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, substrate-dependent modulators of insulin-degrading enzyme in amyloid-beta hydrolysis.
Eur.J.Med.Chem., 79, 2014
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4GSF
 | | The structure analysis of cysteine free insulin degrading enzyme (ide) with (s)-2-{2-[carboxymethyl-(3-phenyl-propionyl)-amino]-acetylamino}-3-(3h-imidazol-4-yl)-propionic acid methyl ester | | Descriptor: | Insulin-degrading enzyme, ZINC ION, methyl N-(carboxymethyl)-N-(3-phenylpropanoyl)glycyl-D-histidinate | | Authors: | Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J. | | Deposit date: | 2012-08-27 | | Release date: | 2013-08-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-activity relationships of imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, dual binders of human insulin-degrading enzyme.
Eur.J.Med.Chem., 90, 2015
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4DWK
 | | Structure of cystein free insulin degrading enzyme with compound bdm41671 ((s)-2-{2-[carboxymethyl-(3-phenyl-propyl)-amino]-acetylamino}-3-(1h-imidazol-4-yl)-propionic acid methyl ester) | | Descriptor: | Insulin-degrading enzyme, ZINC ION, methyl N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-L-histidinate | | Authors: | Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J. | | Deposit date: | 2012-02-24 | | Release date: | 2013-04-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, substrate-dependent modulators of insulin-degrading enzyme in amyloid-beta hydrolysis.
Eur.J.Med.Chem., 79, 2014
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6X9H
 | | Molecular mechanism and structural basis of small-molecule modulation of acid-sensing ion channel 1 (ASIC1) | | Descriptor: | 2-[4-(3,4-dimethoxyphenoxy)phenyl]-1H-benzimidazole-6-carboximidamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acid-sensing ion channel 1, ... | | Authors: | Liu, Y, Ma, J, DesJarlais, R.L, Hagan, R, Rech, J, Lin, D, Liu, C, Miller, R, Schoellerman, J, Luo, J, Letavic, M, Grasberger, B, Maher, M. | | Deposit date: | 2020-06-02 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Molecular mechanism and structural basis of small-molecule modulation of the gating of acid-sensing ion channel 1.
Commun Biol, 4, 2021
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6A2S
 | | Mycobacterium tuberculosis LexA C-domain S160A | | Descriptor: | DI(HYDROXYETHYL)ETHER, HEXAETHYLENE GLYCOL, LexA repressor | | Authors: | Chandran, A.V, Srikalaivani, R, Paul, A, Vijayan, M. | | Deposit date: | 2018-06-12 | | Release date: | 2019-01-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Biochemical characterization of Mycobacterium tuberculosis LexA and structural studies of its C-terminal segment.
Acta Crystallogr D Struct Biol, 75, 2019
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6A2T
 | | Mycobacterium tuberculosis LexA C-domain K197A | | Descriptor: | ACRYLIC ACID, LexA repressor | | Authors: | Chandran, A.V, Srikalaivani, R, Paul, A, Vijayan, M. | | Deposit date: | 2018-06-12 | | Release date: | 2019-01-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Biochemical characterization of Mycobacterium tuberculosis LexA and structural studies of its C-terminal segment.
Acta Crystallogr D Struct Biol, 75, 2019
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6A2Q
 | | Mycobacterium tuberculosis LexA C-domain I | | Descriptor: | GLYCEROL, LexA repressor | | Authors: | Chandran, A.V, Srikalaivani, R, Paul, A, Vijayan, M. | | Deposit date: | 2018-06-12 | | Release date: | 2019-01-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Biochemical characterization of Mycobacterium tuberculosis LexA and structural studies of its C-terminal segment.
Acta Crystallogr D Struct Biol, 75, 2019
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