4G65
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![BU of 4g65 by Molmil](/molmil-images/mine/4g65) | Potassium transporter peripheral membrane component (trkA) from Vibrio vulnificus | Descriptor: | CHLORIDE ION, SULFATE ION, TETRAETHYLENE GLYCOL, ... | Authors: | Filippova, E.V, Wawrzak, Z, Skarina, T, Onopriyenko, O, Edwards, A, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2012-07-18 | Release date: | 2012-08-15 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Potassium transporter peripheral membrane component (trkA) from Vibrio vulnificus. To be Published
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3C3D
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![BU of 3c3d by Molmil](/molmil-images/mine/3c3d) | Crystal structure of 2-phospho-(S)-lactate transferase from Methanosarcina mazei in complex with Fo and phosphate. Northeast Structural Genomics Consortium target MaR46 | Descriptor: | 1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol, 2-phospho-L-lactate transferase, PHOSPHATE ION | Authors: | Forouhar, F, Abashidze, M, Xu, H, Grochowski, L.L, Seetharaman, J, Hussain, M, Kuzin, A.P, Chen, Y, Zhou, W, Xiao, R, Acton, T.B, Montelione, G.T, Galinier, A, White, R.H, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2008-01-28 | Release date: | 2008-02-19 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Molecular insights into the biosynthesis of the f420 coenzyme. J.Biol.Chem., 283, 2008
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3UWJ
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![BU of 3uwj by Molmil](/molmil-images/mine/3uwj) | Human Thrombin In Complex With MI353 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-12-02 | Release date: | 2012-12-12 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3Q5I
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![BU of 3q5i by Molmil](/molmil-images/mine/3q5i) | Crystal Structure of PBANKA_031420 | Descriptor: | CALCIUM ION, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Wernimont, A.K, Hutchinson, A, Sullivan, H, Panico, E, Crombet, L, Cossar, D, Hassani, A, Vedadi, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Hui, R, Neculai, A.M, Amani, M, Structural Genomics Consortium (SGC) | Deposit date: | 2010-12-28 | Release date: | 2011-06-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of CDPK1 from Plasmodium Bergheii, PBANKA_031420 To be Published
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6TFT
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![BU of 6tft by Molmil](/molmil-images/mine/6tft) | |
6TQ8
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![BU of 6tq8 by Molmil](/molmil-images/mine/6tq8) | |
6TQE
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![BU of 6tqe by Molmil](/molmil-images/mine/6tqe) | The structure of ABC transporter Rv1819c without addition of substrate | Descriptor: | ABC transporter ATP-binding protein/permease, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION | Authors: | Rempel, S, Gati, C, Slotboom, D.J, Guskov, A. | Deposit date: | 2019-12-16 | Release date: | 2020-04-01 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | A mycobacterial ABC transporter mediates the uptake of hydrophilic compounds. Nature, 580, 2020
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4FVN
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3BX8
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![BU of 3bx8 by Molmil](/molmil-images/mine/3bx8) | Engineered Human Lipocalin 2 (LCN2), apo-form | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ENGINEERED HUMAN LIPOCALIN 2, PENTAETHYLENE GLYCOL | Authors: | Schonfeld, D.L, Chatwell, L, Skerra, A. | Deposit date: | 2008-01-11 | Release date: | 2009-01-20 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | High affinity molecular recognition and functional blockade of CTLA-4 by an engineered human lipocalin To be Published
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1Y5B
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![BU of 1y5b by Molmil](/molmil-images/mine/1y5b) | Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant | Descriptor: | 2,5-BIS-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL, CALCIUM ION, IMIDAZOLE, ... | Authors: | Di Fenza, A, Heine, A, Klebe, G. | Deposit date: | 2004-12-02 | Release date: | 2005-12-13 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Understanding binding selectivity toward trypsin and factor Xa: the role of aromatic interactions Chemmedchem, 2, 2007
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2Q9U
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![BU of 2q9u by Molmil](/molmil-images/mine/2q9u) | Crystal structure of the flavodiiron protein from Giardia intestinalis | Descriptor: | A-type flavoprotein, FLAVIN MONONUCLEOTIDE, MU-OXO-DIIRON, ... | Authors: | Di Matteo, A, Scandurra, F.M, Testa, F, Forte, E, Sarti, P, Brunori, M, Giuffre, A. | Deposit date: | 2007-06-14 | Release date: | 2007-12-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The O2-scavenging flavodiiron protein in the human parasite Giardia intestinalis J.Biol.Chem., 283, 2008
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6TLO
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![BU of 6tlo by Molmil](/molmil-images/mine/6tlo) | HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 4,5,6-TRIBROMOBENZOTRIAZOLE | Descriptor: | 5,6,7-tris(bromanyl)-1~{H}-benzotriazole, CHLORIDE ION, Casein kinase II subunit alpha, ... | Authors: | Czapinska, H, Piasecka, A, Winiewska-Szajewska, M, Bochtler, M, Poznanski, J. | Deposit date: | 2019-12-03 | Release date: | 2020-12-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Halogen Atoms in the Protein-Ligand System. Structural and Thermodynamic Studies of the Binding of Bromobenzotriazoles by the Catalytic Subunit of Human Protein Kinase CK2. J.Phys.Chem.B, 125, 2021
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6TLV
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![BU of 6tlv by Molmil](/molmil-images/mine/6tlv) | HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5-BROMOBENZOTRIAZOLE | Descriptor: | 6-bromanyl-1~{H}-benzotriazole, CHLORIDE ION, Casein kinase II subunit alpha, ... | Authors: | Czapinska, H, Piasecka, A, Winiewska-Szajewska, M, Bochtler, M, Poznanski, J. | Deposit date: | 2019-12-03 | Release date: | 2020-12-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Halogen Atoms in the Protein-Ligand System. Structural and Thermodynamic Studies of the Binding of Bromobenzotriazoles by the Catalytic Subunit of Human Protein Kinase CK2. J.Phys.Chem.B, 125, 2021
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3QNZ
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![BU of 3qnz by Molmil](/molmil-images/mine/3qnz) | Orthorhombic form of IgG1 Fab fragment (in complex with antigenic tubulin peptide) sharing same Fv as IgA | Descriptor: | Fab fragment of IMMUNOGLOBULIN G1 HEAVY CHAIN, Fab fragment of IMMUNOGLOBULIN G1 LIGHT CHAIN, GLYCEROL, ... | Authors: | Trajtenberg, F, Correa, A, Buschiazzo, A. | Deposit date: | 2011-02-09 | Release date: | 2012-02-15 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of a human IgA1 Fab fragment at 1.55 angstrom resolution: potential effect of the constant domains on antigen-affinity modulation Acta Crystallogr.,Sect.D, 69, 2013
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3BUG
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![BU of 3bug by Molmil](/molmil-images/mine/3bug) | BACE-1 complexed with compound 3 | Descriptor: | 4-(2-aminoethyl)-2-ethylphenol, BETA-SECRETASE 1 | Authors: | Kuglstatter, A, Hennig, M. | Deposit date: | 2008-01-02 | Release date: | 2008-03-11 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Tyramine fragment binding to BACE-1 Bioorg.Med.Chem.Lett., 18, 2008
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2PLU
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![BU of 2plu by Molmil](/molmil-images/mine/2plu) | Crystal structure of Cryptosporidium parvum cyclophilin type peptidyl-prolyl cis-trans isomerase cgd2_4120 | Descriptor: | 20k cyclophilin, putative | Authors: | Wernimont, A.K, Lew, J, Hills, T, Kozieradzki, I, Lin, Y.H, Hassanali, A, Zhao, Y, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Sundstrom, M, Bochkarev, A, Hui, R, Artz, J.D, Xiao, T, Structural Genomics Consortium (SGC) | Deposit date: | 2007-04-20 | Release date: | 2007-05-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Crystal structure of Cryptosporidium parvum cyclophilin type peptidyl-prolyl cis-trans isomerase cgd2_4120. To be Published
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3V3M
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![BU of 3v3m by Molmil](/molmil-images/mine/3v3m) | Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease in Complex with N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide inhibitor. | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide | Authors: | Jacobs, J, Grum-Tokars, V, Zhou, Y, Turlington, M, Saldanha, S.A, Chase, P, Eggler, A, Dawson, E.S, Baez-Santos, Y.M, Tomar, S, Mielech, A.M, Baker, S.C, Lindsley, C.W, Hodder, P, Mesecar, A, Stauffer, S.R. | Deposit date: | 2011-12-13 | Release date: | 2013-01-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Discovery, Synthesis, And Structure-Based Optimization of a Series of N-(tert-Butyl)-2-(N-arylamido)-2-(pyridin-3-yl) Acetamides (ML188) as Potent Noncovalent Small Molecule Inhibitors of the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease. J.Med.Chem., 56, 2013
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6THZ
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![BU of 6thz by Molmil](/molmil-images/mine/6thz) | IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | 7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine, Interleukin-1 receptor-associated kinase 4 | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | Deposit date: | 2019-11-21 | Release date: | 2020-10-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors. Bioorg.Med.Chem., 28, 2020
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2B98
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![BU of 2b98 by Molmil](/molmil-images/mine/2b98) | Crystal Structure of an archaeal pentameric riboflavin synthase | Descriptor: | Riboflavin synthase | Authors: | Ramsperger, A, Augustin, M, Schott, A.K, Gerhardt, S, Krojer, T, Eisenreich, W, Illarionov, B, Cushman, M, Bacher, A, Huber, R, Fischer, M. | Deposit date: | 2005-10-11 | Release date: | 2005-11-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structure of an Archaeal Pentameric Riboflavin Synthase in Complex with a Substrate Analog Inhibitor: stereochemical implications J.Biol.Chem., 281, 2006
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6TQ5
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![BU of 6tq5 by Molmil](/molmil-images/mine/6tq5) | Alcohol dehydrogenase from Candida magnoliae DSMZ 70638 (ADHA): complex with NADP+ | Descriptor: | Enzyme subunit, GLYCEROL, ISOPROPYL ALCOHOL, ... | Authors: | Rovida, S, Aalbers, F.S, Fraaije, M.W, Mattevi, A. | Deposit date: | 2019-12-16 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Approaching boiling point stability of an alcohol dehydrogenase through computationally-guided enzyme engineering. Elife, 9, 2020
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2PG0
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![BU of 2pg0 by Molmil](/molmil-images/mine/2pg0) | Crystal structure of acyl-CoA dehydrogenase from Geobacillus kaustophilus | Descriptor: | Acyl-CoA dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Chen, L, Chen, L.-Q, Ebihara, A, Shinkai, A, Kuramitsu, S, Yokoyama, S, Zhao, M, Li, Y, Fu, Z.-Q, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG), RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2007-04-06 | Release date: | 2007-05-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of acyl-CoA dehydrogenase from G. kaustophilus To be Published
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2PHF
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![BU of 2phf by Molmil](/molmil-images/mine/2phf) | Pterocarpus angolensis lectin complexed with Man-6 | Descriptor: | CALCIUM ION, Lectin, MANGANESE (II) ION, ... | Authors: | Garcia-Pino, A, Buts, L, Wyns, L, Imberty, A, Loris, R. | Deposit date: | 2007-04-11 | Release date: | 2007-07-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | How a plant lectin recognizes high mannose oligosaccharides Plant Physiol., 144, 2007
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2PHX
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![BU of 2phx by Molmil](/molmil-images/mine/2phx) | Pterocarpus angolensis lectin (PAL) in complex with Man-5 | Descriptor: | CALCIUM ION, Lectin, MANGANESE (II) ION, ... | Authors: | Garcia-Pino, A, Buts, L, Wyns, L, Imberty, A, Loris, R. | Deposit date: | 2007-04-12 | Release date: | 2007-07-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | How a plant lectin recognizes high mannose oligosaccharides Plant Physiol., 144, 2007
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4GH7
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5TNT
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![BU of 5tnt by Molmil](/molmil-images/mine/5tnt) | Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Coagulation factor IX, N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide, ... | Authors: | Sakurada, I, Endo, T, Hikita, K, Hirabayashi, T, Hosaka, Y, Kato, Y, Maeda, Y, Matsumoto, S, Mizuno, T, Nagasue, A, Nishimura, T, Shimada, S, Shinozaki, M, Taguchi, K, Takeuchi, K, Yokoyama, T, Hruza, A, Reichert, P, Zhang, T, Wood, H.B, Nakao, K, Furusako, S. | Deposit date: | 2016-10-14 | Release date: | 2017-04-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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