4KGI
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![BU of 4kgi by Molmil](/molmil-images/mine/4kgi) | Crystal structure of a glutathione transferase family member from Shigella flexneri, target EFI-507258, bound GSH, TEV-his-tag linker in active site | Descriptor: | GLUTATHIONE, Glutathione S-transferase | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Armstrong, R.N, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-04-29 | Release date: | 2013-06-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of a glutathione transferase family member from Shigella flexneri, target EFI-507258, bound GSH, TEV-His-tag linker in active site To be published
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2OOZ
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![BU of 2ooz by Molmil](/molmil-images/mine/2ooz) | Macrophage Migration Inhibitory Factor (MIF) Complexed with OXIM6 (an OXIM Derivative Not Containing a Ring in its R-group) | Descriptor: | 4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME, GLYCEROL, ISOPROPYL ALCOHOL, ... | Authors: | Crichlow, G.V, Al-Abed, Y, Lolis, E. | Deposit date: | 2007-01-26 | Release date: | 2007-06-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Alternative chemical modifications reverse the binding orientation of a pharmacophore scaffold in the active site of macrophage migration inhibitory factor. J.Biol.Chem., 282, 2007
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5RVD
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![BU of 5rvd by Molmil](/molmil-images/mine/5rvd) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000263980802 | Descriptor: | 4-[(2R)-2-cyclobutylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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2EJQ
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3HG4
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![BU of 3hg4 by Molmil](/molmil-images/mine/3hg4) | Human alpha-galactosidase catalytic mechanism 3. Covalent intermediate | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Guce, A.I, Clark, N.E, Garman, S.C. | Deposit date: | 2009-05-13 | Release date: | 2009-11-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Catalytic mechanism of human alpha-galactosidase. J.Biol.Chem., 285, 2010
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2OZ6
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3Q9E
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![BU of 3q9e by Molmil](/molmil-images/mine/3q9e) | Crystal structure of H159A APAH complexed with acetylspermine | Descriptor: | Acetylpolyamine amidohydrolase, N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide, POTASSIUM ION, ... | Authors: | Lombardi, P.M, Christianson, D.W. | Deposit date: | 2011-01-07 | Release date: | 2011-03-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of prokaryotic polyamine deacetylase reveals evolutionary functional relationships with eukaryotic histone deacetylases . Biochemistry, 50, 2011
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5RVU
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![BU of 5rvu by Molmil](/molmil-images/mine/5rvu) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002506130 | Descriptor: | 6-phenylpyridine-3-carboxylic acid, Non-structural protein 3 | Authors: | Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-10-02 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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4LPM
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![BU of 4lpm by Molmil](/molmil-images/mine/4lpm) | Frog M-ferritin with magnesium, D127E mutant | Descriptor: | CHLORIDE ION, Ferritin, middle subunit, ... | Authors: | Torres, R, Behera, R, Goulding, C.W, Theil, E.C. | Deposit date: | 2013-07-16 | Release date: | 2014-07-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | D127E ion channel exit modification in ferritin nanocages entraps Fe(II) and impairs its distribution to diiron catalytic centers To be Published
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3HGW
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![BU of 3hgw by Molmil](/molmil-images/mine/3hgw) | Apo Structure of Pseudomonas aeruginosa Isochorismate-Pyruvate Lyase I87T mutant | Descriptor: | CALCIUM ION, Salicylate biosynthesis protein pchB | Authors: | Luo, Q, Lamb, A.L. | Deposit date: | 2009-05-14 | Release date: | 2009-06-30 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-function analyses of isochorismate-pyruvate lyase from Pseudomonas aeruginosa suggest differing catalytic mechanisms for the two pericyclic reactions of this bifunctional enzyme Biochemistry, 48, 2009
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2EK0
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3HG5
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![BU of 3hg5 by Molmil](/molmil-images/mine/3hg5) | Human alpha-galactosidase catalytic mechanism 4. Product bound | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, Alpha-galactosidase A, ... | Authors: | Guce, A.I, Clark, N.E, Garman, S.C. | Deposit date: | 2009-05-13 | Release date: | 2009-11-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Catalytic mechanism of human alpha-galactosidase. J.Biol.Chem., 285, 2010
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3QBH
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![BU of 3qbh by Molmil](/molmil-images/mine/3qbh) | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors | Descriptor: | (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one, Beta-secretase 1 | Authors: | Rondeau, J.M. | Deposit date: | 2011-01-13 | Release date: | 2011-03-23 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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3QQ0
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![BU of 3qq0 by Molmil](/molmil-images/mine/3qq0) | Crystal structure of a deletion mutant (N59) of 3-deoxy-D-manno-octulosonate 8-phosphate synthase (KDO8PS) from Neisseria meningitidis | Descriptor: | 2-dehydro-3-deoxyphosphooctonate aldolase, CHLORIDE ION, GLYCEROL, ... | Authors: | Allison, T.M, Jameson, G.B, Parker, E.J. | Deposit date: | 2011-02-14 | Release date: | 2011-04-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Targeting the role of a key conserved motif for substrate selection and catalysis by 3-deoxy-D-manno-octulosonate 8-phosphate synthase Biochemistry, 50, 2011
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4MC1
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![BU of 4mc1 by Molmil](/molmil-images/mine/4mc1) | HIV protease in complex with SA526P | Descriptor: | (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, Protease | Authors: | Ganguly, A.K, Alluri, S.S, Wang, C, Antropow, A, White, A, Caroccia, D, Biswas, D, Kang, E, Zhang, L, Carroll, S.S, Burlein, C, Munshi, V, Orth, P, Strickland, C. | Deposit date: | 2013-08-21 | Release date: | 2014-04-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis Tetrahedron, 2014
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2OKZ
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3HIQ
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3HD1
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![BU of 3hd1 by Molmil](/molmil-images/mine/3hd1) | Crystal structure of E. coli HPPK(N10A) in complex with MgAMPCPP | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, ACETATE ION, CHLORIDE ION, ... | Authors: | Blaszczyk, J, Li, Y, Yan, H, Ji, X. | Deposit date: | 2009-05-06 | Release date: | 2010-05-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Role of loop coupling in enzymatic catalysis and conformational dynamics To be Published
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4KUY
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2HK2
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4KV5
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![BU of 4kv5 by Molmil](/molmil-images/mine/4kv5) | scFv GC1009 in complex with TGF-beta1. | Descriptor: | Single-chain variable fragment GC1009, Transforming growth factor beta-1 proprotein | Authors: | Wei, R, Moulin, A.G, Mathieu, M. | Deposit date: | 2013-05-22 | Release date: | 2014-09-24 | Last modified: | 2019-12-25 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structures of a pan-specific antagonist antibody complexed to different isoforms of TGF beta reveal structural plasticity of antibody-antigen interactions. Protein Sci., 23, 2014
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4L44
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![BU of 4l44 by Molmil](/molmil-images/mine/4l44) | Crystal structures of human p70S6K1-T389A (form II) | Descriptor: | 2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole, RPS6KB1 protein, SULFATE ION, ... | Authors: | Wang, J, Zhong, C, Ding, J. | Deposit date: | 2013-06-07 | Release date: | 2013-07-24 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structures of S6K1 provide insights into the regulation mechanism of S6K1 by the hydrophobic motif Biochem.J., 454, 2013
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2HKV
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3QJG
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![BU of 3qjg by Molmil](/molmil-images/mine/3qjg) | Epidermin biosynthesis protein EpiD from Staphylococcus aureus | Descriptor: | CHLORIDE ION, Epidermin biosynthesis protein EpiD, FLAVIN MONONUCLEOTIDE | Authors: | Osipiuk, J, Makowska-Grzyska, M, Kwon, K, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2011-01-28 | Release date: | 2011-02-09 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Epidermin biosynthesis protein EpiD from Staphylococcus aureus. To be Published
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3HIV
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![BU of 3hiv by Molmil](/molmil-images/mine/3hiv) | Crystal structure of Saporin-L1 in complex with the trinucleotide inhibitor, a transition state analogue | Descriptor: | (2R,3R,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[(S)-({(3R,4R)-4-({[(S)-{[(2R,3R,4R,5R)-5-(2-amino-6-oxo-6,8-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-yl]oxy}(hydroxy)phosphoryl]oxy}methyl)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]pyrrolidin-3-yl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-methoxytetrahydrofuran-3-yl 3-hydroxypropyl hydrogen (S)-phosphate, Vacuolar saporin | Authors: | Ho, M, Sturm, M.B, Almo, S.C, Schramm, V.L. | Deposit date: | 2009-05-20 | Release date: | 2009-12-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Transition state analogues in structures of ricin and saporin ribosome-inactivating proteins. Proc.Natl.Acad.Sci.USA, 106, 2009
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