8AJ5
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![BU of 8aj5 by Molmil](/molmil-images/mine/8aj5) | X-ray structure of lysozyme obtained upon reaction with [VIVO(malt)2] (Structure B) | Descriptor: | ACETATE ION, Lysozyme, NITRATE ION, ... | Authors: | Paolillo, M, Merlino, A, Ferraro, G. | Deposit date: | 2022-07-27 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Multiple and Variable Binding of Pharmacologically Active Bis(maltolato)oxidovanadium(IV) to Lysozyme. Inorg.Chem., 61, 2022
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5CCA
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![BU of 5cca by Molmil](/molmil-images/mine/5cca) | Crystal structure of Mtb toxin | Descriptor: | Endoribonuclease MazF3 | Authors: | Cascio, D, Arbing, M, de Serrano, V, Eisenberg, D, Miallau, L, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2015-07-01 | Release date: | 2016-09-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal structure of Mtb toxin To Be Published
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5CON
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![BU of 5con by Molmil](/molmil-images/mine/5con) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-015 | Descriptor: | (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, HIV-1 protease | Authors: | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2015-07-20 | Release date: | 2016-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | C-5-Modified Tetrahydropyrano-Tetrahydofuran-Derived Protease Inhibitors (PIs) Exert Potent Inhibition of the Replication of HIV-1 Variants Highly Resistant to Various PIs, including Darunavir. J.Virol., 90, 2015
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6HJI
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![BU of 6hji by Molmil](/molmil-images/mine/6hji) | Xray structure of GLIC in complex with crotonate | Descriptor: | BUTENOIC ACID, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | Authors: | Fourati, Z, Delarue, M. | Deposit date: | 2018-09-03 | Release date: | 2019-09-18 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural evidence for the binding of monocarboxylates and dicarboxylates at pharmacologically relevant extracellular sites of a pentameric ligand-gated ion channel. Acta Crystallogr D Struct Biol, 76, 2020
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5CCQ
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![BU of 5ccq by Molmil](/molmil-images/mine/5ccq) | Human Cyclophilin D Complexed with Inhibitor | Descriptor: | FORMIC ACID, POTASSIUM ION, Peptidyl-prolyl cis-trans isomerase F, ... | Authors: | Gibson, R.P, Shore, E, Kershaw, N, Awais, M, Javed, A, Latawiec, D, Pandalaneni, S, Wen, L, Berry, N, O'Neill, P, Sutton, R, Lian, L.Y. | Deposit date: | 2015-07-02 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Human Cyclophilin D Complexed with Inhibitor To Be Published
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6FU6
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![BU of 6fu6 by Molmil](/molmil-images/mine/6fu6) | Phosphotriesterase PTE_C23_2 | Descriptor: | FORMIC ACID, POLYACRYLIC ACID, Parathion hydrolase, ... | Authors: | Dym, O, Aggarwal, N, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Leader, H, Ashani, Y, Goldsmith, M, Greisen, P, Tawfik, D, Sussman, L.J. | Deposit date: | 2018-02-26 | Release date: | 2019-03-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Phosphotriesterase
PTE_A53_4 To Be Published
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6HDR
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![BU of 6hdr by Molmil](/molmil-images/mine/6hdr) | Human DYRK2 bound to Curcumin | Descriptor: | DITHIANE DIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 2, PHOSPHATE ION, ... | Authors: | Elkins, J.M, Soundararajan, M, Vollmar, M, Krojer, T, Bountra, C, Edwards, A.M, Arrowsmith, C, Knapp, S. | Deposit date: | 2018-08-18 | Release date: | 2019-08-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | DYRK2 bound to Curcumin To Be Published
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6HE0
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![BU of 6he0 by Molmil](/molmil-images/mine/6he0) | Crystal structure of 2-Hydroxyisobutyryl-CoA Ligase (HCL) in complex with 2-HIB-AMP and CoA in the thioesterfication state | Descriptor: | 2-hydroxyisobutyryl-CoA synthetase, ADENOSINE MONOPHOSPHATE, COENZYME A, ... | Authors: | Zahn, M, Rohwerder, T, Strater, N. | Deposit date: | 2018-08-20 | Release date: | 2019-08-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Structures of 2-Hydroxyisobutyric Acid-CoA Ligase Reveal Determinants of Substrate Specificity and Describe a Multi-Conformational Catalytic Cycle. J.Mol.Biol., 431, 2019
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4KY3
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![BU of 4ky3 by Molmil](/molmil-images/mine/4ky3) | Three-dimensional Structure of the orthorhombic crystal of computationally designed insertion domain , Northeast Structural Genomics Consortium (NESG) Target OR327 | Descriptor: | designed protein OR327 | Authors: | Kuzin, A, Su, M, Seetharaman, J, Maglaqui, M, Xiao, R, Lee, D, Gleixner, J, Baker, D, Everett, J.K, Acton, T.B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2013-05-28 | Release date: | 2013-06-19 | Last modified: | 2016-02-17 | Method: | X-RAY DIFFRACTION (2.964 Å) | Cite: | Precise assembly of complex beta sheet topologies from de novo designed building blocks. Elife, 4, 2015
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3OGX
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![BU of 3ogx by Molmil](/molmil-images/mine/3ogx) | Crystal structure of the complex of Peptidoglycan Recognition protein (PGRP-s) with Heparin-Dissacharide at 2.8 A resolution | Descriptor: | 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, GLYCEROL, L(+)-TARTARIC ACID, ... | Authors: | Sharma, P, Dube, D, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2010-08-17 | Release date: | 2010-09-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis of heparin binding to camel peptidoglycan recognition protein-S Int J Biochem Mol Biol, 3, 2012
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5COI
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![BU of 5coi by Molmil](/molmil-images/mine/5coi) | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | Descriptor: | 1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid, Bromodomain-containing protein 4 | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | Deposit date: | 2015-07-20 | Release date: | 2016-01-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation J.Med.Chem., 59, 2016
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5COO
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![BU of 5coo by Molmil](/molmil-images/mine/5coo) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-085 | Descriptor: | (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate, HIV-1 protease | Authors: | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2015-07-20 | Release date: | 2016-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | C-5-Modified Tetrahydropyrano-Tetrahydofuran-Derived Protease Inhibitors (PIs) Exert Potent Inhibition of the Replication of HIV-1 Variants Highly Resistant to Various PIs, including Darunavir. J.Virol., 90, 2015
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3OCI
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![BU of 3oci by Molmil](/molmil-images/mine/3oci) | Crystal structure of TBP (TATA box binding protein) | Descriptor: | 1,2-ETHANEDIOL, TRANSCRIPTION INITIATION FACTOR TFIID (TFIID-1) | Authors: | Cui, S, Wollmann, P, Moldt, M, Hopfner, K.-P. | Deposit date: | 2010-08-10 | Release date: | 2011-07-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.899 Å) | Cite: | Structure and mechanism of the Swi2/Snf2 remodeller Mot1 in complex with its substrate TBP. Nature, 475, 2011
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5CEE
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![BU of 5cee by Molmil](/molmil-images/mine/5cee) | Malic enzyme from Candidatus Phytoplasma AYWB in complex with NAD and Mg2+ | Descriptor: | MAGNESIUM ION, NAD-dependent malic enzyme, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Alvarez, C.E, Trajtenberg, F, Larrieux, N, Saigo, M, Mussi, M.A, Andreo, C.S, Drincovich, M.F, Buschiazzo, A. | Deposit date: | 2015-07-06 | Release date: | 2016-10-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.498 Å) | Cite: | The crystal structure of the malic enzyme from Candidatus Phytoplasma reveals the minimal structural determinants for a malic enzyme. Acta Crystallogr D Struct Biol, 74, 2018
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4KZQ
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![BU of 4kzq by Molmil](/molmil-images/mine/4kzq) | Crystal structure of human tankyrase 2 in complex with 4' -hydroxy flavone | Descriptor: | 2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE, SULFATE ION, Tankyrase-2, ... | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | Deposit date: | 2013-05-30 | Release date: | 2013-10-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity. J.Med.Chem., 56, 2013
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4L05
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![BU of 4l05 by Molmil](/molmil-images/mine/4l05) | Cu/Zn superoxide dismutase from Brucella abortus | Descriptor: | COPPER (I) ION, COPPER (II) ION, GLYCEROL, ... | Authors: | Shin, D.S, Didonato, M, Pratt, A.J, Bruns, C.K, Cabelli, D.E, Kroll, J.S, Belzer, C.A, Tabatabai, L.B, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2013-05-30 | Release date: | 2013-10-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.098 Å) | Cite: | Structural, Functional, and Immunogenic Insights on Cu,Zn Superoxide Dismutase Pathogenic Virulence Factors from Neisseria meningitidis and Brucella abortus. J.Bacteriol., 197, 2015
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3OGK
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![BU of 3ogk by Molmil](/molmil-images/mine/3ogk) | Structure of COI1-ASK1 in complex with coronatine and an incomplete JAZ1 degron | Descriptor: | (1S,2S)-2-ethyl-1-({[(3aS,4S,6R,7aS)-6-ethyl-1-oxooctahydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxylic acid, Coronatine-insensitive protein 1, JAZ1 incomplete degron peptide, ... | Authors: | Sheard, L.B, Tan, X, Mao, H, Withers, J, Ben-Nissan, G, Hinds, T.R, Hsu, F, Sharon, M, Browse, J, He, S.Y, Rizo, J, Howe, G.A, Zheng, N. | Deposit date: | 2010-08-16 | Release date: | 2010-10-13 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Jasmonate perception by inositol-phosphate-potentiated COI1-JAZ co-receptor. Nature, 468, 2010
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4WR5
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![BU of 4wr5 by Molmil](/molmil-images/mine/4wr5) | Crystal Structure of GST Mutated with Halogenated Tyrosine (7cGST-1) | Descriptor: | GLUTATHIONE, Glutathione S-transferase class-mu 26 kDa isozyme, SULFATE ION | Authors: | Akasaka, R, Kawazoe, M, Tomabechi, Y, Ohtake, K, Itagaki, T, Takemoto, C, Shirouzu, M, Yokoyama, S, Sakamoto, K. | Deposit date: | 2014-10-23 | Release date: | 2015-08-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Protein stabilization utilizing a redefined codon Sci Rep, 5, 2015
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1JH7
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![BU of 1jh7 by Molmil](/molmil-images/mine/1jh7) | Semi-reduced Inhibitor-bound Cyclic Nucleotide Phosphodiesterase from Arabidopsis thaliana | Descriptor: | SULFATE ION, URIDINE-2',3'-VANADATE, cyclic phosphodiesterase | Authors: | Hofmann, A, Grella, M, Botos, I, Filipowicz, W, Wlodawer, A. | Deposit date: | 2001-06-27 | Release date: | 2002-02-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structures of the semireduced and inhibitor-bound forms of cyclic nucleotide phosphodiesterase from Arabidopsis thaliana. J.Biol.Chem., 277, 2002
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6HLO
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![BU of 6hlo by Molmil](/molmil-images/mine/6hlo) | Crystal structure of the Neurokinin 1 receptor in complex with the small molecule antagonist Aprepitant | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 5-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one, CITRIC ACID, ... | Authors: | Schoppe, J, Ehrenmann, J, Klenk, C, Rucktooa, P, Schutz, M, Dore, A.S, Pluckthun, A. | Deposit date: | 2018-09-11 | Release date: | 2019-01-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structures of the human neurokinin 1 receptor in complex with clinically used antagonists. Nat Commun, 10, 2019
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5CGG
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6FZ7
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![BU of 6fz7 by Molmil](/molmil-images/mine/6fz7) | Crystal Structure of lipase from Geobacillus stearothermophilus T6 methanol stable variant L184F | Descriptor: | CALCIUM ION, Lipase, ZINC ION | Authors: | Gihaz, S, Kanteev, M, Pazy, Y, Fishman, A. | Deposit date: | 2018-03-14 | Release date: | 2018-10-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.736 Å) | Cite: | Filling the Void: Introducing Aromatic Interactions into Solvent Tunnels To Enhance Lipase Stability in Methanol. Appl.Environ.Microbiol., 84, 2018
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5CJU
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![BU of 5cju by Molmil](/molmil-images/mine/5cju) | Isobutyryl-CoA mutase fused with bound adenosylcobalamin, GDP, Mg (holo-IcmF/GDP), and substrate n-butyryl-coenzyme A | Descriptor: | 5'-DEOXYADENOSINE, Butyryl Coenzyme A, COBALAMIN, ... | Authors: | Jost, M, Drennan, C.L. | Deposit date: | 2015-07-15 | Release date: | 2015-09-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structural Basis for Substrate Specificity in Adenosylcobalamin-dependent Isobutyryl-CoA Mutase and Related Acyl-CoA Mutases. J.Biol.Chem., 290, 2015
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3NIA
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![BU of 3nia by Molmil](/molmil-images/mine/3nia) | GES-2 carbapenemase tazobactam complex | Descriptor: | (3S)-3-(dihydroxy-lambda~4~-sulfanyl)-4-(1H-1,2,3-triazol-1-yl)-D-valine, Beta-lactamase GES-2, TAZOBACTAM INTERMEDIATE | Authors: | Frase, H, Smith, C.A, Toth, M, Vakulenko, S.B. | Deposit date: | 2010-06-15 | Release date: | 2011-03-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Inhibition of the GES-2 beta-Lactamse by Tazobactam: Detection of Reaction
Intermediates by UV and Mass Spectrometry and X-Ray Crystallography To be Published
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3NN2
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![BU of 3nn2 by Molmil](/molmil-images/mine/3nn2) | Structure of chlorite dismutase from Candidatus Nitrospira defluvii in complex with cyanide | Descriptor: | CYANIDE ION, Chlorite dismutase, GLYCEROL, ... | Authors: | Kostan, J, Sjoeblom, B, Maixner, F, Mlynek, G, Furtmueller, P.G, Obinger, C, Wagner, M, Daims, H, Djinovic-Carugo, K. | Deposit date: | 2010-06-23 | Release date: | 2010-07-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structural and functional characterisation of the chlorite dismutase from the nitrite-oxidizing bacterium "Candidatus Nitrospira defluvii": Identification of a catalytically important amino acid residue J.Struct.Biol., 172, 2010
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