8PBO
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![BU of 8pbo by Molmil](/molmil-images/mine/8pbo) | Deep interactome learning for generative drug design | Descriptor: | 3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma, ... | Authors: | Hakansson, M, Focht, D, Atz, K, Schneider, G. | Deposit date: | 2023-06-09 | Release date: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Prospective de novo drug design with deep interactome learning. Nat Commun, 15, 2024
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3NHI
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![BU of 3nhi by Molmil](/molmil-images/mine/3nhi) | Crystal structure of the AnSt-D7L1-leukotriene C4 complex | Descriptor: | (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid, D7 protein, GLYCEROL, ... | Authors: | Andersen, J.F, Alvarenga, P.H, Francischetti, I.M, Calvo, E, Sa-Nunes, A, Ribeiro, J.M. | Deposit date: | 2010-06-14 | Release date: | 2010-12-29 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | The function and three-dimensional structure of a thromboxane a(2)/cysteinyl leukotriene-binding protein from the saliva of a mosquito vector of the malaria parasite. Plos Biol., 8, 2010
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3NHT
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![BU of 3nht by Molmil](/molmil-images/mine/3nht) | Crystal structure of the AnSt-D7L1-U46619 complex | Descriptor: | (5E)-7-{6-[(1E)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1]HEPT-5-YL}HEPT-5-ENOIC ACID, D7 protein, SULFATE ION | Authors: | Andersen, J.F, Alvarenga, P.H, Francischetti, I.M, Calvo, E, Sa-Nunes, A, Ribeiro, J.M. | Deposit date: | 2010-06-14 | Release date: | 2010-12-29 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | The function and three-dimensional structure of a thromboxane a(2)/cysteinyl leukotriene-binding protein from the saliva of a mosquito vector of the malaria parasite. Plos Biol., 8, 2010
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2IDV
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![BU of 2idv by Molmil](/molmil-images/mine/2idv) | Crystal structure of wheat C113S mutant EIF4E bound TO 7-methyl-GDP | Descriptor: | 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE, Eukaryotic translation initiation factor 4E-1 | Authors: | Monzingo, A.F, Dutt-Chaudhuri, A, Sadow, J, Dhaliwal, S, Hoffman, D.W, Robertus, J.D, Browning, K.S. | Deposit date: | 2006-09-15 | Release date: | 2007-06-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The structure of eukaryotic translation initiation factor-4E from wheat reveals a novel disulfide bond. Plant Physiol., 143, 2007
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5W4I
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2IS9
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![BU of 2is9 by Molmil](/molmil-images/mine/2is9) | Structure of yeast DCN-1 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, Defective in cullin neddylation protein 1, ... | Authors: | Yang, X, Zhou, J, Sun, L, Wei, Z, Gao, J, Gong, W, Xu, R.M, Rao, Z, Liu, Y. | Deposit date: | 2006-10-16 | Release date: | 2007-06-26 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structural basis for the function of DCN-1 in protein Neddylation. J.Biol.Chem., 282, 2007
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2IVM
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![BU of 2ivm by Molmil](/molmil-images/mine/2ivm) | Crystal structure of a transcriptional regulator | Descriptor: | TRANSCRIPTIONAL REGULATORY PROTEIN | Authors: | Shrivastava, T, Ramachandran, R. | Deposit date: | 2006-06-14 | Release date: | 2007-10-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Mechanistic Insights from the Crystal Structures of a Feast/Famine Regulatory Protein from Mycobacterium Tuberculosis H37Rv. Nucleic Acids Res., 35, 2007
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3NBQ
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6HXD
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![BU of 6hxd by Molmil](/molmil-images/mine/6hxd) | Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide | Descriptor: | 4-butylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-10-17 | Release date: | 2019-10-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.119 Å) | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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4GEP
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![BU of 4gep by Molmil](/molmil-images/mine/4gep) | SULFITE REDUCTASE HEMOPROTEIN CYANIDE COMPLEX REDUCED WITH CRII EDTA | Descriptor: | CYANIDE ION, IRON/SULFUR CLUSTER, POTASSIUM ION, ... | Authors: | Crane, B.R, Getzoff, E.D. | Deposit date: | 1997-07-10 | Release date: | 1998-01-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Probing the catalytic mechanism of sulfite reductase by X-ray crystallography: structures of the Escherichia coli hemoprotein in complex with substrates, inhibitors, intermediates, and products. Biochemistry, 36, 1997
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2YRX
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![BU of 2yrx by Molmil](/molmil-images/mine/2yrx) | Crystal structure of GAR synthetase from Geobacillus kaustophilus | Descriptor: | ADENOSINE MONOPHOSPHATE, PHOSPHATE ION, Phosphoribosylglycinamide synthetase | Authors: | Baba, S, Kanagawa, M, Kuramitsu, S, Yokoyama, S, Kawai, G, Sampei, G, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2007-04-03 | Release date: | 2007-10-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of glycinamide ribonucleotide synthetase, PurD, from thermophilic eubacteria J.Biochem., 148, 2010
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6LFJ
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![BU of 6lfj by Molmil](/molmil-images/mine/6lfj) | Crystal structure of mouse DCAR2 CRD domain complex with IPM2 | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, C-type lectin domain family 4, member b1, ... | Authors: | Omahdi, Z, Horikawa, Y, Toyonaga, K, Kakuta, Y, Yamasaki, S. | Deposit date: | 2019-12-03 | Release date: | 2020-03-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Structural insight into the recognition of pathogen-derived phosphoglycolipids by C-type lectin receptor DCAR. J.Biol.Chem., 295, 2020
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6SBH
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![BU of 6sbh by Molmil](/molmil-images/mine/6sbh) | Human Carbonic Anhydrase II in complex with 4-pentylbenzenesulfonamide. | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-pentylbenzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-07-20 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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7XED
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![BU of 7xed by Molmil](/molmil-images/mine/7xed) | Crystal Structure of OsCIE1-Ubox and OsUBC8 complex | Descriptor: | U-box domain-containing protein 12, UBC core domain-containing protein | Authors: | Zhang, Y, Yu, C.Z. | Deposit date: | 2022-03-30 | Release date: | 2023-10-04 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Release of a ubiquitin brake activates OsCERK1-triggered immunity in rice. Nature, 629, 2024
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6HR3
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![BU of 6hr3 by Molmil](/molmil-images/mine/6hr3) | Human Carbonic Anhydrase II in complex with 4-Propylbenzenesulfonamide | Descriptor: | 4-propylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-09-26 | Release date: | 2019-10-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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2FZ8
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![BU of 2fz8 by Molmil](/molmil-images/mine/2fz8) | Human Aldose reductase complexed with inhibitor zopolrestat at 1.48 A(1 day soaking). | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase | Authors: | Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G. | Deposit date: | 2006-02-09 | Release date: | 2006-10-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions. J.Mol.Biol., 363, 2006
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5KUF
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![BU of 5kuf by Molmil](/molmil-images/mine/5kuf) | GluK2EM with 2S,4R-4-methylglutamate | Descriptor: | 2S,4R-4-METHYLGLUTAMATE, Glutamate receptor ionotropic, kainate 2 | Authors: | Meyerson, J.R, Chittori, S, Merk, A, Rao, P, Han, T.H, Serpe, M, Mayer, M.L, Subramaniam, S. | Deposit date: | 2016-07-13 | Release date: | 2016-09-07 | Last modified: | 2019-11-27 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Structural basis of kainate subtype glutamate receptor desensitization. Nature, 537, 2016
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2FZB
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![BU of 2fzb by Molmil](/molmil-images/mine/2fzb) | Human Aldose Reductase complexed with four tolrestat molecules at 1.5 A resolution. | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT, aldose reductase | Authors: | Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G. | Deposit date: | 2006-02-09 | Release date: | 2006-10-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions. J.Mol.Biol., 363, 2006
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7Y04
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![BU of 7y04 by Molmil](/molmil-images/mine/7y04) | Hsp90-AhR-p23 complex | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Aryl hydrocarbon receptor, BERYLLIUM TRIFLUORIDE ION, ... | Authors: | Wen, Z.L, Zhai, Y.J, Zhu, Y, Sun, F. | Deposit date: | 2022-06-03 | Release date: | 2023-01-04 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Cryo-EM structure of the cytosolic AhR complex. Structure, 31, 2023
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2FZ9
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![BU of 2fz9 by Molmil](/molmil-images/mine/2fz9) | Human Aldose Reductase complexed with inhibitor zopolrestat after six days soaking. | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase | Authors: | Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G. | Deposit date: | 2006-02-09 | Release date: | 2006-10-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions. J.Mol.Biol., 363, 2006
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7CT2
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![BU of 7ct2 by Molmil](/molmil-images/mine/7ct2) | |
8DD2
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![BU of 8dd2 by Molmil](/molmil-images/mine/8dd2) | Human GABAA receptor alpha1-beta2-gamma2 subtype in complex with GABA plus Zolpidem | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GAMMA-AMINO-BUTANOIC ACID, ... | Authors: | Zhu, S, Hibbs, R.E. | Deposit date: | 2022-06-17 | Release date: | 2022-08-17 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural and dynamic mechanisms of GABA A receptor modulators with opposing activities. Nat Commun, 13, 2022
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8DD3
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![BU of 8dd3 by Molmil](/molmil-images/mine/8dd3) | Human GABAA receptor alpha1-beta2-gamma2 subtype in complex with GABA plus DMCM | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GAMMA-AMINO-BUTANOIC ACID, ... | Authors: | Zhu, S, Hibbs, R.E. | Deposit date: | 2022-06-17 | Release date: | 2022-08-17 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural and dynamic mechanisms of GABA A receptor modulators with opposing activities. Nat Commun, 13, 2022
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1A96
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![BU of 1a96 by Molmil](/molmil-images/mine/1a96) | XPRTASE FROM E. COLI WITH BOUND CPRPP AND XANTHINE | Descriptor: | 1-ALPHA-PYROPHOSPHORYL-2-ALPHA,3-ALPHA-DIHYDROXY-4-BETA-CYCLOPENTANE-METHANOL-5-PHOSPHATE, BORIC ACID, MAGNESIUM ION, ... | Authors: | Vos, S, Parry, R.J, Burns, M.R, De Jersey, J, Martin, J.L. | Deposit date: | 1998-04-16 | Release date: | 1998-11-11 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structures of free and complexed forms of Escherichia coli xanthine-guanine phosphoribosyltransferase. J.Mol.Biol., 282, 1998
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6GEP
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![BU of 6gep by Molmil](/molmil-images/mine/6gep) | SULFITE REDUCTASE HEMOPROTEIN NITRIC OXIDE COMPLEX REDUCED WITH PROFLAVINE EDTA | Descriptor: | IRON/SULFUR CLUSTER, NITRIC OXIDE, POTASSIUM ION, ... | Authors: | Crane, B.R, Getzoff, E.D. | Deposit date: | 1997-07-10 | Release date: | 1998-01-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Probing the catalytic mechanism of sulfite reductase by X-ray crystallography: structures of the Escherichia coli hemoprotein in complex with substrates, inhibitors, intermediates, and products. Biochemistry, 36, 1997
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