5X0S
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![BU of 5x0s by Molmil](/molmil-images/mine/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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6LF5
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![BU of 6lf5 by Molmil](/molmil-images/mine/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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3QH2
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![BU of 3qh2 by Molmil](/molmil-images/mine/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
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![BU of 4esw by Molmil](/molmil-images/mine/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
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![BU of 4esx by Molmil](/molmil-images/mine/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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2O9Q
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![BU of 2o9q by Molmil](/molmil-images/mine/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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2KCR
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![BU of 2kcr by Molmil](/molmil-images/mine/2kcr) | |
2M35
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![BU of 2m35 by Molmil](/molmil-images/mine/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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5J6S
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![BU of 5j6s by Molmil](/molmil-images/mine/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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3G1M
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![BU of 3g1m by Molmil](/molmil-images/mine/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
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![BU of 3g1o by Molmil](/molmil-images/mine/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
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![BU of 3g1l by Molmil](/molmil-images/mine/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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4DTT
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![BU of 4dtt by Molmil](/molmil-images/mine/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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4DWK
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![BU of 4dwk by Molmil](/molmil-images/mine/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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4GSF
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![BU of 4gsf by Molmil](/molmil-images/mine/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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4GS8
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![BU of 4gs8 by Molmil](/molmil-images/mine/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
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![BU of 4gsc by Molmil](/molmil-images/mine/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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2YPU
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![BU of 2ypu by Molmil](/molmil-images/mine/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
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![BU of 6yb7 by Molmil](/molmil-images/mine/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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6X9H
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![BU of 6x9h by Molmil](/molmil-images/mine/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
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![BU of 6a2s by Molmil](/molmil-images/mine/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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6A2Q
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![BU of 6a2q by Molmil](/molmil-images/mine/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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6A2R
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![BU of 6a2r by Molmil](/molmil-images/mine/6a2r) | Mycobacterium tuberculosis LexA C-domain II | Descriptor: | DI(HYDROXYETHYL)ETHER, 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 (2.25 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
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![BU of 6a2t by Molmil](/molmil-images/mine/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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