5G2I
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![BU of 5g2i by Molmil](/molmil-images/mine/5g2i) | S. enterica HisA mutant Dup13-15(VVR) | Descriptor: | 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase, PHOSPHATE ION, SODIUM ION | Authors: | Guo, X, Soderholm, A, Newton, M, Nasvall, J, Duarte, F, Andersson, D, Patrick, W, Selmer, M. | Deposit date: | 2016-04-08 | Release date: | 2017-04-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Structural and functional innovations in the real-time evolution of new ( beta alpha )8 barrel enzymes. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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4MUB
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![BU of 4mub by Molmil](/molmil-images/mine/4mub) | Schistosoma mansoni (Blood Fluke) Sulfotransferase/Oxamniquine Complex | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase, {(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol | Authors: | Valentim, C.L.L, Cioli, D, Chevalier, F.D, Cao, X, Taylor, A.B, Holloway, S.P, Pica-Mattoccia, L, Guidi, A, Basso, A, Tsai, I.J, Berriman, M, Carvalho-Queiroz, C, Almeida, M, Aguilar, H, Frantz, D.E, Hart, P.J, Anderson, T.J.C, LoVerde, P.T. | Deposit date: | 2013-09-21 | Release date: | 2013-12-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Genetic and molecular basis of drug resistance and species-specific drug action in schistosome parasites. Science, 342, 2013
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1LMA
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![BU of 1lma by Molmil](/molmil-images/mine/1lma) | |
5N9R
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![BU of 5n9r by Molmil](/molmil-images/mine/5n9r) | Crystal structure of USP7 in complex with a potent, selective and reversible small-molecule inhibitor | Descriptor: | 7-bromanyl-3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Harrison, T, Gavory, G, O'Dowd, C, Helm, M, Flasz, I, Arkoudis, E, Dossang, A, Hughes, C, Cassidy, E, McClelland, K, Odrzywol, E, Page, N, Barker, O, Miel, H. | Deposit date: | 2017-02-27 | Release date: | 2017-12-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Discovery and characterization of highly potent and selective allosteric USP7 inhibitors. Nat. Chem. Biol., 14, 2018
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6FMR
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![BU of 6fmr by Molmil](/molmil-images/mine/6fmr) | IMISX-EP of Se-PepTSt | Descriptor: | (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, Di-or tripeptide:H+ symporter, PHOSPHATE ION | Authors: | Huang, C.-Y, Olieric, V, Howe, N, Warshamanage, R, Weinert, T, Panepucci, E, Vogeley, L, Basu, S, Diederichs, K, Caffrey, M, Wang, M. | Deposit date: | 2018-02-02 | Release date: | 2018-08-29 | Last modified: | 2018-10-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | In situ serial crystallography for rapid de novo membrane protein structure determination. Commun Biol, 1, 2018
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6FMW
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![BU of 6fmw by Molmil](/molmil-images/mine/6fmw) | IMISX-EP of Hg-BacA cocrystallization | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MERCURY (II) ION, ... | Authors: | Huang, C.-Y, Olieric, V, Howe, N, Warshamanage, R, Weinert, T, Panepucci, E, Vogeley, L, Basu, S, Diederichs, K, Caffrey, M, Wang, M. | Deposit date: | 2018-02-02 | Release date: | 2018-09-05 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | In situ serial crystallography for rapid de novo membrane protein structure determination. Commun Biol, 1, 2018
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8AGG
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![BU of 8agg by Molmil](/molmil-images/mine/8agg) | |
7LGK
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![BU of 7lgk by Molmil](/molmil-images/mine/7lgk) | Crystal structure of soluble guanylate cyclase activator runcaciguat (BAY 1101042) bound to nostoc H-NOX domain | Descriptor: | CHLORIDE ION, GLYCEROL, H-NOX domain protein, ... | Authors: | van den Akker, F, Kumar, V, Schaefer, M. | Deposit date: | 2021-01-20 | Release date: | 2021-05-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of the Soluble Guanylate Cyclase Activator Runcaciguat (BAY 1101042). J.Med.Chem., 64, 2021
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8ALK
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![BU of 8alk by Molmil](/molmil-images/mine/8alk) | Structure of the Legionella phosphocholine hydrolase Lem3 in complex with its substrate Rab1 | Descriptor: | 2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxyethyl-[3-(2-chloranylethanoylamino)propyl]-dimethyl-azanium, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Kaspers, M.S, Pett, C, Hedberg, C, Itzen, A, Pogenberg, V. | Deposit date: | 2022-08-01 | Release date: | 2023-04-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Dephosphocholination by Legionella effector Lem3 functions through remodelling of the switch II region of Rab1b. Nat Commun, 14, 2023
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4MY1
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![BU of 4my1 by Molmil](/molmil-images/mine/4my1) | Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase, with a Internal Deletion of CBS Domain from Bacillus anthracis str. Ames complexed with P68 | Descriptor: | 1-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase | Authors: | Kim, Y, Makowska-Grzyska, M, Gu, M, Gorla, S.K, Hedstrom, L, Anderson, W.F, Joachimiak, A, CSGID, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2013-09-26 | Release date: | 2014-01-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5997 Å) | Cite: | Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase, with a Internal Deletion of CBS Domain from Bacillus anthracis str. Ames complexed with P68 To be Published
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4MZ8
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![BU of 4mz8 by Molmil](/molmil-images/mine/4mz8) | Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase, with an Internal Deletion of CBS Domain from Campylobacter jejuni complexed with inhibitor compound C91 | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, CHLORIDE ION, ... | Authors: | Kim, Y, Makowska-Grzyska, M, Gu, M, Gorla, S.K, Hedstrom, L, Anderson, W.F, Joachimiak, A, CSGID, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2013-09-29 | Release date: | 2014-07-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5004 Å) | Cite: | Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase, with a Internal Deletion of CBS Domain from Campylobacter jejuni complexed with inhibitor compound C91 To be Published
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1YDO
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![BU of 1ydo by Molmil](/molmil-images/mine/1ydo) | Crystal Structure of the Bacillis subtilis HMG-CoA Lyase, Northeast Structural Genomics Target SR181. | Descriptor: | HMG-CoA Lyase, IODIDE ION | Authors: | Forouhar, F, Hussain, M, Edstrom, W, Vorobiev, S.M, Xiao, R, Ciano, M, Shih, L, Acton, T.B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2004-12-24 | Release date: | 2005-07-05 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Crystal structures of two bacterial 3-hydroxy-3-methylglutaryl-CoA lyases suggest a common catalytic mechanism among a family of TIM barrel metalloenzymes cleaving carbon-carbon bonds. J.Biol.Chem., 281, 2006
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6TGW
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![BU of 6tgw by Molmil](/molmil-images/mine/6tgw) | |
1LRY
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![BU of 1lry by Molmil](/molmil-images/mine/1lry) | Crystal Structure of P. aeruginosa Peptide Deformylase Complexed with Antibiotic Actinonin | Descriptor: | ACTINONIN, PEPTIDE deformylase, ZINC ION | Authors: | Guilloteau, J.-P, Mathieu, M, Giglione, C, Blanc, V, Dupuy, A, Chevrier, M, Gil, P, Famechon, A, Meinnel, T, Mikol, V. | Deposit date: | 2002-05-16 | Release date: | 2002-07-24 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The crystal structures of four peptide deformylases bound to the antibiotic actinonin reveal two distinct types: a platform for the structure-based design of antibacterial agents. J.Mol.Biol., 320, 2002
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5AQI
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![BU of 5aqi by Molmil](/molmil-images/mine/5aqi) | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | Descriptor: | ADENINE, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, DIMETHYL SULFOXIDE, ... | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | Deposit date: | 2015-09-22 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms. Sci Rep, 6, 2016
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5XM2
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![BU of 5xm2 by Molmil](/molmil-images/mine/5xm2) | Human N-terminal domain of FACT complex subunit SPT16 | Descriptor: | DI(HYDROXYETHYL)ETHER, FACT complex subunit SPT16, GLYCEROL | Authors: | Xu, S, Li, H, Dou, Y, Chen, Y, Jiang, H, Lu, D, Wang, M, Su, D. | Deposit date: | 2017-05-12 | Release date: | 2018-05-16 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.187 Å) | Cite: | The structural basis of human Spt16 N-terminal domain interaction with histone (H3-H4)2tetramer. Biochem.Biophys.Res.Commun., 508, 2019
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5AQK
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![BU of 5aqk by Molmil](/molmil-images/mine/5aqk) | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, DIMETHYL SULFOXIDE, ... | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | Deposit date: | 2015-09-22 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms. Sci Rep, 6, 2016
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5NGK
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![BU of 5ngk by Molmil](/molmil-images/mine/5ngk) | The endo-beta1,6-glucanase BT3312 | Descriptor: | Glucosylceramidase | Authors: | Basle, A, Temple, M, Cuskin, F, Lowe, E, Gilbert, H. | Deposit date: | 2017-03-17 | Release date: | 2017-05-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Bacteroidetes locus dedicated to fungal 1,6-beta-glucan degradation: Unique substrate conformation drives specificity of the key endo-1,6-beta-glucanase. J. Biol. Chem., 292, 2017
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6T5I
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![BU of 6t5i by Molmil](/molmil-images/mine/6t5i) | The Transcriptional Regulator PrfA from Listeria Monocytogenes in complex with inhibitor of WNT production (IWP)-2 | Descriptor: | DIMETHYL SULFOXIDE, Listeriolysin positive regulatory factor A, SODIUM ION, ... | Authors: | Oelker, M, Grundstrom, C, Blumenthal, A, Sauer-Eriksson, A.E. | Deposit date: | 2019-10-16 | Release date: | 2021-10-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Inhibition of the master regulator of Listeria monocytogenes virulence enables bacterial clearance from spacious replication vacuoles in infected macrophages. Plos Pathog., 18, 2022
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8B06
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![BU of 8b06 by Molmil](/molmil-images/mine/8b06) | TRYPTOPHAN SYNTHASE - Cryo-trapping by the spitrobot crystal plunger after 25 sec | Descriptor: | CESIUM ION, CHLORIDE ION, PYRIDOXAL-5'-PHOSPHATE, ... | Authors: | Mehrabi, P, Sung, S, von Stetten, D, Prester, A, Hatton, C.E, Kleine-Dopke, S, Berkes, A, Gore, G, Leimkohl, J.P, Schikora, H, Kollewe, M, Rohde, H, Wilmanns, M, Tellkamp, F, Schulz, E.C. | Deposit date: | 2022-09-07 | Release date: | 2023-05-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Millisecond cryo-trapping by the spitrobot crystal plunger simplifies time-resolved crystallography. Nat Commun, 14, 2023
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6KJM
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![BU of 6kjm by Molmil](/molmil-images/mine/6kjm) | Structural basis for domain rotation during adenylation of active site K123 and fragment library screening against NAD+ -dependent DNA ligase from Mycobacterium tuberculosis | Descriptor: | ADENOSINE MONOPHOSPHATE, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, DNA ligase A, ... | Authors: | Ramachandran, R, Shukla, A, Afsar, M. | Deposit date: | 2019-07-22 | Release date: | 2020-07-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure based identification of first-in-class fragment inhibitors that target the NMN pocket of M. tuberculosis NAD + -dependent DNA ligase A. J.Struct.Biol., 213, 2021
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8B03
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![BU of 8b03 by Molmil](/molmil-images/mine/8b03) | TRYPTOPHAN SYNTHASE - Cryo-trapping by the spitrobot crystal plunger after 0 sec | Descriptor: | CESIUM ION, CHLORIDE ION, PYRIDOXAL-5'-PHOSPHATE, ... | Authors: | Mehrabi, P, Sung, S, von Stetten, D, Prester, A, Hatton, C.E, Kleine-Dopke, S, Berkes, A, Gore, G, Leimkohl, J.P, Schikora, H, Kollewe, M, Rohde, H, Wilmanns, M, Tellkamp, F, Schulz, E.C. | Deposit date: | 2022-09-07 | Release date: | 2023-05-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Millisecond cryo-trapping by the spitrobot crystal plunger simplifies time-resolved crystallography. Nat Commun, 14, 2023
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6TO6
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![BU of 6to6 by Molmil](/molmil-images/mine/6to6) | Solution structure of the modulator of repression (MOR) of the temperate bacteriophage TP901-1 from Lactococcus lactis | Descriptor: | MOR | Authors: | Rasmussen, K.K, Blackledge, M, Herrmann, T, Lo Leggio, L, Jensen, M.R. | Deposit date: | 2019-12-11 | Release date: | 2020-08-19 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Revealing the mechanism of repressor inactivation during switching of a temperate bacteriophage. Proc.Natl.Acad.Sci.USA, 117, 2020
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5AQQ
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![BU of 5aqq by Molmil](/molmil-images/mine/5aqq) | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 7-methylquinazolin-4-amine, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, ... | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | Deposit date: | 2015-09-22 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms. Sci Rep, 6, 2016
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8B08
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![BU of 8b08 by Molmil](/molmil-images/mine/8b08) | TRYPTOPHAN SYNTHASE - Cryo-trapping by the spitrobot crystal plunger after 30 sec | Descriptor: | CESIUM ION, CHLORIDE ION, SN-GLYCEROL-3-PHOSPHATE, ... | Authors: | Mehrabi, P, Sung, S, von Stetten, D, Prester, A, Hatton, C.E, Kleine-Dopke, S, Berkes, A, Gore, G, Leimkohl, J.P, Schikora, H, Kollewe, M, Rohde, H, Wilmanns, M, Tellkamp, F, Schulz, E.C. | Deposit date: | 2022-09-07 | Release date: | 2023-05-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Millisecond cryo-trapping by the spitrobot crystal plunger simplifies time-resolved crystallography. Nat Commun, 14, 2023
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