5N4S
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![BU of 5n4s by Molmil](/molmil-images/mine/5n4s) | VIM-2 metallo-beta-lactamase in complex with ((S)-3-mercapto-2-methylpropanoyl)-D-tryptophan (Compound 3) | Descriptor: | (2~{R})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid, Beta-lactamase VIM-2, FORMIC ACID, ... | Authors: | Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J. | Deposit date: | 2017-02-11 | Release date: | 2017-05-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition. Chem. Commun. (Camb.), 53, 2017
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5N58
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![BU of 5n58 by Molmil](/molmil-images/mine/5n58) | di-Zinc VIM-5 metallo-beta-lactamase in complex with (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-D-tryptophan (Compound 1) | Descriptor: | (2~{R})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid, Class B metallo-beta-lactamase, GLYCEROL, ... | Authors: | Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J. | Deposit date: | 2017-02-13 | Release date: | 2017-05-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.957 Å) | Cite: | Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition. Chem. Commun. (Camb.), 53, 2017
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5C7F
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![BU of 5c7f by Molmil](/molmil-images/mine/5c7f) | Crystal structure of the rice Topless related protein 2 (TPR2) N-terminal domain (1-209) in complex with Arabidopsis IAA1 peptide | Descriptor: | ASPR2 protein, Auxin-responsive protein IAA1, ZINC ION | Authors: | Ke, J, Ma, H, Gu, X, Brunzelle, J.S, Xu, H.E, Melcher, K. | Deposit date: | 2015-06-24 | Release date: | 2015-08-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural basis for recognition of diverse transcriptional repressors by the TOPLESS family of corepressors. Sci Adv, 1, 2015
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5N2X
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![BU of 5n2x by Molmil](/molmil-images/mine/5n2x) | Thermolysin in complex with inhibitor JC272 | Descriptor: | (2~{S})-5-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2017-02-08 | Release date: | 2017-06-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.209 Å) | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors. J. Med. Chem., 60, 2017
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4IKP
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![BU of 4ikp by Molmil](/molmil-images/mine/4ikp) | Crystal structure of coactivator-associated arginine methyltransferase 1 with methylenesinefungin | Descriptor: | (2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid, GLYCEROL, Histone-arginine methyltransferase CARM1, ... | Authors: | Dong, A, Dombrovski, L, He, H, Ibanez, G, Wernimont, A, Zheng, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Min, J, Luo, M, Wu, H, Structural Genomics Consortium (SGC) | Deposit date: | 2012-12-27 | Release date: | 2013-02-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A chemical probe of CARM1 alters epigenetic plasticity against breast cancer cell invasion. Elife, 8, 2019
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3V0B
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![BU of 3v0b by Molmil](/molmil-images/mine/3v0b) | 3.9 angstrom crystal structure of BoNT/Ai in complex with NTNHA | Descriptor: | BoNT/A, CALCIUM ION, NTNH, ... | Authors: | Gu, S, Rumpel, S, Zhou, J, Strotmeier, J, Bigalke, H, Perry, K, Shoemaker, C.B, Rummel, A, Jin, R. | Deposit date: | 2011-12-07 | Release date: | 2012-03-14 | Last modified: | 2013-09-25 | Method: | X-RAY DIFFRACTION (3.9 Å) | Cite: | Botulinum neurotoxin is shielded by NTNHA in an interlocked complex. Science, 335, 2012
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5NAD
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![BU of 5nad by Molmil](/molmil-images/mine/5nad) | TTK kinase domain in complex with BAY 1217389 | Descriptor: | BAY 1217389, Dual specificity protein kinase TTK | Authors: | Uitdehaag, J.C.M, Willemsen-Seegers, N, Sterrenburg, J.G, de Man, J, Buijsman, R.C, Zaman, G.J.R. | Deposit date: | 2017-02-27 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity. J. Mol. Biol., 429, 2017
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1CL7
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![BU of 1cl7 by Molmil](/molmil-images/mine/1cl7) | ANTI HIV1 PROTEASE FAB | Descriptor: | PROTEIN (IGG1 ANTIBODY 1696 (constant heavy chain)), PROTEIN (IGG1 ANTIBODY 1696 (light chain)), PROTEIN (IGG1 ANTIBODY 1696 (variable heavy chain)) | Authors: | Lescar, J, Bentley, G.A. | Deposit date: | 1999-05-06 | Release date: | 2000-01-12 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Inhibition of the HIV-1 and HIV-2 proteases by a monoclonal antibody. Protein Sci., 8, 1999
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5NBC
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![BU of 5nbc by Molmil](/molmil-images/mine/5nbc) | Structure of Prokaryotic Transcription Factors | Descriptor: | Ferric uptake regulation protein, MANGANESE (II) ION, ZINC ION | Authors: | Perard, J, Carpentier, P, Michaud-Soret, I, Cavazza, C. | Deposit date: | 2017-03-01 | Release date: | 2018-05-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.699 Å) | Cite: | Structural and functional studies of the metalloregulator Fur identify a promoter-binding mechanism and its role inFrancisella tularensisvirulence. Commun Biol, 1, 2018
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5NDB
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![BU of 5ndb by Molmil](/molmil-images/mine/5ndb) | Crystal structure of metallo-beta-lactamase SPM-1 complexed with cyclobutanone inhibitor | Descriptor: | (1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-lactamase IMP-1, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2017-03-08 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Cyclobutanone Mimics of Intermediates in Metallo-beta-Lactamase Catalysis. Chemistry, 24, 2018
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3KPX
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![BU of 3kpx by Molmil](/molmil-images/mine/3kpx) | Crystal Structure Analysis of photoprotein clytin | Descriptor: | Apophotoprotein clytin-3, C2-HYDROPEROXY-COELENTERAZINE, CALCIUM ION | Authors: | Titushin, M.S, Li, Y, Stepanyuk, G.A, Wang, B.-C, Lee, J, Vysotski, E.S, Liu, Z.-J. | Deposit date: | 2009-11-17 | Release date: | 2010-10-06 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.899 Å) | Cite: | NMR derived topology of a GFP-photoprotein energy transfer complex J.Biol.Chem., 285, 2010
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3V04
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![BU of 3v04 by Molmil](/molmil-images/mine/3v04) | Discovery of Novel Allosteric MEK Inhibitors Possessing Classical and Non-classical Bidentate Ser212 Interactions. | Descriptor: | 4-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Heald, R, Jackson, P, Savy, P, Jones, M, Gancia, E, Burton, B, Newman, R, Boggs, J, Chan, E, Chan, J, Choo, E, Merchant, M, Ultsch, M, Wiesmann, C, Belvin, M, Price, S. | Deposit date: | 2011-12-07 | Release date: | 2012-05-09 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of Novel Allosteric Mitogen-Activated Protein Kinase Kinase (MEK) 1,2 Inhibitors Possessing Bidentate Ser212 Interactions. J.Med.Chem., 55, 2012
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5BTU
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![BU of 5btu by Molmil](/molmil-images/mine/5btu) | |
2WFS
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![BU of 2wfs by Molmil](/molmil-images/mine/2wfs) | Fitting of influenza virus NP structure into the 9-fold symmetryzed cryoEM reconstruction of an active RNP particle. | Descriptor: | NUCLEOPROTEIN | Authors: | Coloma, R, Valpuesta, J.M, Arranz, R, Carrascosa, J.L, Ortin, J, Martin-Benito, J. | Deposit date: | 2009-04-15 | Release date: | 2009-07-07 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (12 Å) | Cite: | The Structure of a Biologically Active Influenza Virus Ribonucleoprotein Complex. Plos Pathog., 5, 2009
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2W26
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![BU of 2w26 by Molmil](/molmil-images/mine/2w26) | Factor Xa in complex with BAY59-7939 | Descriptor: | 5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION | Authors: | Roehrig, S, Straub, A, Pohlmann, J, Lampe, T, Pernerstorfer, J, Schlemmer, K, Reinemer, P, Perzborn, E, Schaefer, M. | Deposit date: | 2008-10-24 | Release date: | 2008-11-11 | Last modified: | 2021-04-28 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Discovery of the Novel Antithrombotic Agent 5-Chloro-N-({(5S)-2-Oxo-3- [4-(3-Oxomorpholin-4-Yl)Phenyl]-1,3-Oxazolidin-5-Yl}Methyl)Thiophene-2- Carboxamide (Bay 59-7939): An Oral, Direct Factor Xa Inhibitor. J.Med.Chem., 48, 2005
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5NMS
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![BU of 5nms by Molmil](/molmil-images/mine/5nms) | Hsp21 dodecamer, structural model based on cryo-EM and homology modelling | Descriptor: | 25.3 kDa heat shock protein, chloroplastic | Authors: | Rutsdottir, G, Harmark, J, Koeck, P.J.B, Hebert, H, Soderberg, C.A.G, Emanuelsson, C. | Deposit date: | 2017-04-07 | Release date: | 2017-05-03 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (10 Å) | Cite: | Structural model of dodecameric heat-shock protein Hsp21: Flexible N-terminal arms interact with client proteins while C-terminal tails maintain the dodecamer and chaperone activity. J. Biol. Chem., 292, 2017
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4PDW
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![BU of 4pdw by Molmil](/molmil-images/mine/4pdw) | A benzonitrile analogue inhibits rhinovirus replication | Descriptor: | 4-[(4,5-dimethoxy-2-nitrophenyl)acetyl]benzonitrile, Capsid protein VP4/VP2, GLYCEROL, ... | Authors: | Querol-Audi, J, Guerra, P, Lacroix, C, Roche, M, Franco, D, Froeyen, M, Terme, T, Vanelle, P, Neyts, J, Leyssen, P, Verdaguer, N. | Deposit date: | 2014-04-22 | Release date: | 2014-07-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A novel benzonitrile analogue inhibits rhinovirus replication. J.Antimicrob.Chemother., 69, 2014
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4A8B
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![BU of 4a8b by Molmil](/molmil-images/mine/4a8b) | Symmetrized cryo-EM reconstruction of E. coli DegQ 12-mer in complex with lysozymes | Descriptor: | LYSOZYME C, PERIPLASMIC PH-DEPENDENT SERINE ENDOPROTEASE DEGQ | Authors: | Malet, H, Canellas, F, Sawa, J, Yan, J, Thalassinos, K, Ehrmann, M, Clausen, T, Saibil, H.R. | Deposit date: | 2011-11-20 | Release date: | 2012-01-11 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (13 Å) | Cite: | Newly Folded Substrates Inside the Molecular Cage of the Htra Chaperone Degq Nat.Struct.Mol.Biol., 19, 2012
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6HIL
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![BU of 6hil by Molmil](/molmil-images/mine/6hil) | |
5NO8
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![BU of 5no8 by Molmil](/molmil-images/mine/5no8) | Polysaccharide Lyase BACCELL_00875 | Descriptor: | BACCELL_00875, GLYCEROL | Authors: | Cartmell, A, Munoz-Munoz, J, Terrapon, N, Basle, A, Henrissat, B, Gilbert, H.J. | Deposit date: | 2017-04-11 | Release date: | 2017-06-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | An evolutionarily distinct family of polysaccharide lyases removes rhamnose capping of complex arabinogalactan proteins. J. Biol. Chem., 292, 2017
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1D4M
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![BU of 1d4m by Molmil](/molmil-images/mine/1d4m) | THE CRYSTAL STRUCTURE OF COXSACKIEVIRUS A9 TO 2.9 A RESOLUTION | Descriptor: | 5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE, MYRISTIC ACID, PROTEIN (COXSACKIEVIRUS A9) | Authors: | Hendry, E, Hatanaka, H, Fry, E, Smyth, M, Tate, J, Stanway, G, Santti, J, Maaronen, M, Hyypia, T, Stuart, D. | Deposit date: | 1999-10-04 | Release date: | 1999-12-23 | Last modified: | 2023-05-31 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | The crystal structure of coxsackievirus A9: new insights into the uncoating mechanisms of enteroviruses. Structure Fold.Des., 7, 1999
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4AFQ
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![BU of 4afq by Molmil](/molmil-images/mine/4afq) | Human Chymase - Fynomer Complex | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CHYMASE, CITRATE ANION, ... | Authors: | Schlatter, D, Brack, S, Banner, D.W, Batey, S, Benz, J, Bertschinger, J, Huber, W, Joseph, C, Rufer, A, Van Der Kloosters, A, Weber, M, Grabulovski, D, Hennig, M. | Deposit date: | 2012-01-23 | Release date: | 2012-07-11 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Generation, Characterization and Structural Data of Chymase Binding Proteins Based on the Human Fyn Kinase SH3 Domain. Mabs, 4, 2012
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4AQY
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![BU of 4aqy by Molmil](/molmil-images/mine/4aqy) | Structure of ribosome-apramycin complexes | Descriptor: | 16S RIBOSOMAL RNA, 30S RIBOSOMAL PROTEIN S10, 30S RIBOSOMAL PROTEIN S11, ... | Authors: | Matt, T, Ng, C.L, Lang, K, Sha, S.H, Akbergenov, R, Shcherbakov, D, Meyer, M, Duscha, S, Xie, J, Dubbaka, S.R, Perez-Fernandez, D, Vasella, A, Ramakrishnan, V, Schacht, J, Bottger, E.C. | Deposit date: | 2012-04-20 | Release date: | 2012-07-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Dissociation of Antibacterial Activity and Aminoglycoside Ototoxicity in the 4-Monosubstituted 2-Deoxystreptamine Apramycin. Proc.Natl.Acad.Sci.USA, 109, 2012
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5N31
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![BU of 5n31 by Molmil](/molmil-images/mine/5n31) | Thermolysin in complex with inhibitor JC277 | Descriptor: | (2~{S})-6-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2017-02-08 | Release date: | 2017-06-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.368 Å) | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors. J. Med. Chem., 60, 2017
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5EDD
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![BU of 5edd by Molmil](/molmil-images/mine/5edd) | Crystal structure of Mycobacterium tuberculosis dUTPase R140K, H145W mutant | Descriptor: | 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Deoxyuridine 5'-triphosphate nucleotidohydrolase, ... | Authors: | Nagy, G.N, Leveles, I, Lopata, A, Harmat, V, Toth, J, Vertessy, G.B. | Deposit date: | 2015-10-21 | Release date: | 2016-11-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structural Characterization of Arginine Fingers: Identification of an Arginine Finger for the Pyrophosphatase dUTPases. J. Am. Chem. Soc., 138, 2016
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