4WKV
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![BU of 4wkv by Molmil](/molmil-images/mine/4wkv) | n-Alkylboronic Acid Inhibitors Reveal Determinants of Ligand Specificity in the Quorum-Quenching and Siderophore Biosynthetic Enzyme PvdQ | Descriptor: | Acyl-homoserine lactone acylase PvdQ, GLYCEROL, trihydroxy(octyl)borate(1-) | Authors: | Wu, R, Clevenger, K.D, Fast, W, Liu, D. | Deposit date: | 2014-10-03 | Release date: | 2014-11-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.1434 Å) | Cite: | n-Alkylboronic Acid Inhibitors Reveal Determinants of Ligand Specificity in the Quorum-Quenching and Siderophore Biosynthetic Enzyme PvdQ. Biochemistry, 53, 2014
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4WME
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![BU of 4wme by Molmil](/molmil-images/mine/4wme) | Crystal structure of catalytically inactive MERS-CoV 3CL Protease (C148A) in spacegroup C2 | Descriptor: | 1,2-ETHANEDIOL, MERS-CoV 3CL protease | Authors: | Lountos, G.T, Needle, D, Waugh, D.S. | Deposit date: | 2014-10-08 | Release date: | 2015-05-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structures of the Middle East respiratory syndrome coronavirus 3C-like protease reveal insights into substrate specificity. Acta Crystallogr.,Sect.D, 71, 2015
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8GLO
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![BU of 8glo by Molmil](/molmil-images/mine/8glo) | Haemophilus parainfluenzae Holo HphA | Descriptor: | CHLORIDE ION, HEME B/C, Hemophilin | Authors: | Shin, H.E, Ng, D, Moraes, T.F. | Deposit date: | 2023-03-22 | Release date: | 2024-03-27 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.937 Å) | Cite: | Prevalence of Slam-dependent hemophilins in Gram-negative bacteria. J.Bacteriol., 206, 2024
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4WF2
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![BU of 4wf2 by Molmil](/molmil-images/mine/4wf2) | Structure of E. coli BirA G142A bound to biotinol-5'-AMP | Descriptor: | ((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHYL 5-((3AS,4S,6AR)-2-OXO-HEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL)PENTYL HYDROGEN PHOSPHATE, Bifunctional ligase/repressor BirA | Authors: | Eginton, C, Beckett, D, Wade, H. | Deposit date: | 2014-09-11 | Release date: | 2014-10-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Allosteric Coupling via Distant Disorder-to-Order Transitions. J.Mol.Biol., 427, 2015
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3ENH
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![BU of 3enh by Molmil](/molmil-images/mine/3enh) | Crystal structure of Cgi121/Bud32/Kae1 complex | Descriptor: | HEXATANTALUM DODECABROMIDE, Putative O-sialoglycoprotein endopeptidase, Uncharacterized protein MJ0187 | Authors: | Neculai, D. | Deposit date: | 2008-09-25 | Release date: | 2008-10-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Atomic Structure of the KEOPS Complex: An Ancient Protein Kinase-Containing Molecular Machine Mol.Cell, 32, 2008
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2YFO
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![BU of 2yfo by Molmil](/molmil-images/mine/2yfo) | GALACTOSIDASE DOMAIN OF ALPHA-GALACTOSIDASE-SUCROSE KINASE, AGASK, in complex with galactose | Descriptor: | ALPHA-GALACTOSIDASE-SUCROSE KINASE AGASK, GLYCEROL, PHOSPHATE ION, ... | Authors: | Sulzenbacher, G, Bruel, L, Tison-Cervera, M, Pujol, A, Nicoletti, C, Perrier, J, Galinier, A, Ropartz, D, Fons, M, Pompeo, F, Giardina, T. | Deposit date: | 2011-04-07 | Release date: | 2011-09-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Agask, a Bifunctional Enzyme from the Human Microbiome Coupling Galactosidase and Kinase Activities J.Biol.Chem., 286, 2011
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4WIL
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![BU of 4wil by Molmil](/molmil-images/mine/4wil) | Crystal structure of DCoH2 S51T | Descriptor: | Pterin-4-alpha-carbinolamine dehydratase 2 | Authors: | Wang, D, Rose, R.B. | Deposit date: | 2014-09-26 | Release date: | 2014-12-31 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Interactions with the Bifunctional Interface of the Transcriptional Coactivator DCoH1 Are Kinetically Regulated. J.Biol.Chem., 290, 2015
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6OPH
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![BU of 6oph by Molmil](/molmil-images/mine/6oph) | phosphorylated ERK2 with GDC-0994 | Descriptor: | 1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one, Mitogen-activated protein kinase 1 | Authors: | Vigers, G.P, Smith, D. | Deposit date: | 2019-04-25 | Release date: | 2019-07-31 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2. Proc.Natl.Acad.Sci.USA, 116, 2019
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3EHH
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![BU of 3ehh by Molmil](/molmil-images/mine/3ehh) | |
3E54
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![BU of 3e54 by Molmil](/molmil-images/mine/3e54) | Archaeal Intron-encoded Homing Endonuclease I-Vdi141I Complexed With DNA | Descriptor: | DNA (5'-D(*DCP*DTP*DGP*DAP*DCP*DTP*DCP*DTP*DCP*DTP*DTP*DAP*DA)-3'), DNA (5'-D(*DTP*DTP*DGP*DGP*DCP*DTP*DAP*DCP*DCP*DTP*DTP*DAP*DA)-3'), DNA (5'-D(P*DGP*DAP*DGP*DAP*DGP*DTP*DCP*DAP*DG)-3'), ... | Authors: | Nomura, N, Nomura, Y, Sussman, D, Stoddard, B.L. | Deposit date: | 2008-08-13 | Release date: | 2008-12-30 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Recognition of a common rDNA target site in archaea and eukarya by analogous LAGLIDADG and His-Cys box homing endonucleases Nucleic Acids Res., 36, 2008
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6OBJ
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4WOT
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![BU of 4wot by Molmil](/molmil-images/mine/4wot) | ROCK2 IN COMPLEX WITH 1426382-07-1 | Descriptor: | Rho-associated protein kinase 2, methyl 3-[({2'-(aminomethyl)-5'-[(3-fluoropyridin-4-yl)carbamoyl]biphenyl-3-yl}carbonyl)amino]-4-fluorobenzoate | Authors: | Augustin, M, Krapp, S, Boland, S, Defert, O, Bourin, A, Alen, J, Leysen, D. | Deposit date: | 2014-10-16 | Release date: | 2015-05-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Design, synthesis, and biological evaluation of novel, highly active soft ROCK inhibitors. J. Med. Chem., 58, 2015
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6OEY
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![BU of 6oey by Molmil](/molmil-images/mine/6oey) | Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor (+)-5-{5-[1-(Pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Halgas, O, De Gasparo, R, Harangozo, D, Krauth-Siegel, R.L, Diederich, F, Pai, E.F. | Deposit date: | 2019-03-28 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Targeting a Large Active Site: Structure-Based Design of Nanomolar Inhibitors of Trypanosoma brucei Trypanothione Reductase. Chemistry, 25, 2019
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3LPE
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![BU of 3lpe by Molmil](/molmil-images/mine/3lpe) | Crystal structure of Spt4/5NGN heterodimer complex from Methanococcus jannaschii | Descriptor: | DNA-directed RNA polymerase subunit E'', Putative transcription antitermination protein nusG, ZINC ION | Authors: | Hirtreiter, A, Damsma, G.E, Cheung, A.C.M, Klose, D, Grohmann, D, Vojnic, E, Martin, A.C.R, Cramer, P, Werner, F. | Deposit date: | 2010-02-05 | Release date: | 2010-03-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Spt4/5 stimulates transcription elongation through the RNA polymerase clamp coiled-coil motif. Nucleic Acids Res., 38, 2010
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4WTV
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![BU of 4wtv by Molmil](/molmil-images/mine/4wtv) | Crystal structure of the phosphatidylinositol 4-kinase IIbeta | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Phosphatidylinositol 4-kinase type 2-beta,Endolysin,Phosphatidylinositol 4-kinase type 2-beta | Authors: | Klima, M, Baumlova, A, Chalupska, D, Boura, E. | Deposit date: | 2014-10-30 | Release date: | 2015-07-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The high-resolution crystal structure of phosphatidylinositol 4-kinase II beta and the crystal structure of phosphatidylinositol 4-kinase II alpha containing a nucleoside analogue provide a structural basis for isoform-specific inhibitor design. Acta Crystallogr.,Sect.D, 71, 2015
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2YJN
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![BU of 2yjn by Molmil](/molmil-images/mine/2yjn) | Structure of the glycosyltransferase EryCIII from the erythromycin biosynthetic pathway, in complex with its activating partner, EryCII | Descriptor: | DTDP-4-KETO-6-DEOXY-HEXOSE 3,4-ISOMERASE, GLYCOSYLTRANSFERASE | Authors: | Moncrieffe, M.C, Fernandez, M.J, Spiteller, D, Matsumura, H, Gay, N.J, Luisi, B.F, Leadlay, P.F. | Deposit date: | 2011-05-20 | Release date: | 2011-11-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.091 Å) | Cite: | Structure of the Glycosyltransferase Eryciii in Complex with its Activating P450 Homologue Erycii. J.Mol.Biol., 415, 2012
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8GDW
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2YJH
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![BU of 2yjh by Molmil](/molmil-images/mine/2yjh) | Thiol Peroxidase from Yersinia Psuedotuberculosis, inactive mutant C61S | Descriptor: | THIOL PEROXIDASE | Authors: | Beckham, K.S.H, Gabrielsen, M, Wang, D, Roe, A.J. | Deposit date: | 2011-05-19 | Release date: | 2012-03-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural Characterisation of Tpx from Yersinia Pseudotuberculosis Reveals Insights Into the Binding of Salicylidene Acylhydrazide Compounds. Plos One, 7, 2012
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4X4X
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2Y8C
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![BU of 2y8c by Molmil](/molmil-images/mine/2y8c) | Plasmodium falciparum dUTPase in complex with a trityl ligand | Descriptor: | (2S)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-N-(2-hydroxyethyl)-4-trityloxy-butanamide, DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE, SULFATE ION | Authors: | Baragana, B, McCarthy, O, Sanchez, P, Bosch, C, Kaiser, M, Brun, R, Whittingham, J.L, Roberts, S, Zhou, X.-X, Wilson, K.S, Johansson, N.G, Gonzalez-Pacanowska, D, Gilbert, I.H. | Deposit date: | 2011-02-04 | Release date: | 2012-03-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Beta-Branched Acyclic Nucleoside Analogues as Inhibitors of Plasmodium Falciparum Dutpase Bioorg.Med.Chem., 19, 2011
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2YQJ
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![BU of 2yqj by Molmil](/molmil-images/mine/2yqj) | Crystal Structure of uridine-diphospho-N-acetylglucosamine pyrophosphorylase from Candida albicans, in the reaction-completed form | Descriptor: | GLYCEROL, MAGNESIUM ION, SULFATE ION, ... | Authors: | Miki, K, Maruyama, D, Nishitani, Y, Nonaka, T, Kita, A. | Deposit date: | 2007-03-30 | Release date: | 2007-05-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Crystal Structure of Uridine-diphospho-N-acetylglucosamine Pyrophosphorylase from Candida albicans and Catalytic Reaction Mechanism J.Biol.Chem., 282, 2007
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4X6H
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![BU of 4x6h by Molmil](/molmil-images/mine/4x6h) | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. | Descriptor: | 4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide, 4-amino-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide, Cathepsin K, ... | Authors: | Borisek, J, Mohar, B, Vizovisek, M, Sosnowski, P, Turk, D, Turk, B, Novic, M. | Deposit date: | 2014-12-08 | Release date: | 2015-09-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. J.Med.Chem., 58, 2015
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8GF4
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6OIA
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![BU of 6oia by Molmil](/molmil-images/mine/6oia) | (1S,3S)-3-amino-4-(perfluoropropan-2-ylidene)cyclopentane-1-carboxylic acid hydrochloride, a potent inhibitor of ornithine aminotransferase | Descriptor: | (1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid, GLYCEROL, Ornithine aminotransferase, ... | Authors: | Catlin, D.S, Liu, D, Moschitto, M.J, Doubleday, P.F, Kelleher, N, Silverman, R.B. | Deposit date: | 2019-04-09 | Release date: | 2019-09-18 | Last modified: | 2020-04-01 | Method: | X-RAY DIFFRACTION (1.777 Å) | Cite: | Mechanism of Inactivation of Ornithine Aminotransferase by (1S,3S)-3-Amino-4-(hexafluoropropan-2-ylidenyl)cyclopentane-1-carboxylic Acid. J.Am.Chem.Soc., 141, 2019
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2Y8S
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![BU of 2y8s by Molmil](/molmil-images/mine/2y8s) | Co-structure of an AMA1 mutant (Y230A) with a surface exposed region of RON2 from Toxoplasma gondii | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, APICAL MEMBRANE ANTIGEN, PUTATIVE, ... | Authors: | Tonkin, M.L, Roques, M, Lamarque, M.H, Pugniere, M, Douguet, D, Crawford, J, Lebrun, M, Boulanger, M.J. | Deposit date: | 2011-02-10 | Release date: | 2011-08-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Host Cell Invasion by Apicomplexan Parasites: Insights from the Co-Structure of Ama1 with a Ron2 Peptide Science, 333, 2011
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