6YCT
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![BU of 6yct by Molmil](/molmil-images/mine/6yct) | Crystal structure of GcoA F169A_T296S bound to p-vanillin | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-hydroxy-3-methoxybenzaldehyde, Cytochrome P450, ... | Authors: | Hinchen, D.J, Mallinson, S.J.B, Allen, M.D, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E. | Deposit date: | 2020-03-19 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes. Jacs Au, 1, 2021
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6YCM
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![BU of 6ycm by Molmil](/molmil-images/mine/6ycm) | Crystal structure of GcoA T296S bound to p-vanillin | Descriptor: | 4-hydroxy-3-methoxybenzaldehyde, Aromatic O-demethylase, cytochrome P450 subunit, ... | Authors: | Mallinson, S.J.B, Hinchen, D.J, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E. | Deposit date: | 2020-03-18 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes. Jacs Au, 1, 2021
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6CUE
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![BU of 6cue by Molmil](/molmil-images/mine/6cue) | Cryo-EM structure at 4.0 A resolution of vaccine-elicited antibody vFP7.04 in complex with HIV-1 Env BG505 DS-SOSIP, and antibodies VRC03 and PGT122 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ... | Authors: | Acharya, P, Carragher, B, Potter, C.S, Kwong, P.D. | Deposit date: | 2018-03-26 | Release date: | 2018-07-11 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Complete functional mapping of infection- and vaccine-elicited antibodies against the fusion peptide of HIV. PLoS Pathog., 14, 2018
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6CRQ
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![BU of 6crq by Molmil](/molmil-images/mine/6crq) | Glutaraldehyde-treated BG505 SOSIP.664 Env in complex with PGV04 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp160, ... | Authors: | Pallesen, J, Ward, A.B. | Deposit date: | 2018-03-19 | Release date: | 2018-04-18 | Last modified: | 2022-03-16 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Structural and immunologic correlates of chemically stabilized HIV-1 envelope glycoproteins. PLoS Pathog., 14, 2018
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6YCN
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![BU of 6ycn by Molmil](/molmil-images/mine/6ycn) | Crystal structure of GcoA F169A bound to o-vanillin | Descriptor: | 2-(hydroxymethyl)-6-methoxy-phenol, Aromatic O-demethylase, cytochrome P450 subunit, ... | Authors: | Hinchen, D.J, Mallinson, S.J.B, Allen, M.D, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E. | Deposit date: | 2020-03-18 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes. Jacs Au, 1, 2021
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6YCI
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![BU of 6yci by Molmil](/molmil-images/mine/6yci) | Crystal structure of GcoA T296G bound to guaiacol | Descriptor: | Aromatic O-demethylase, cytochrome P450 subunit, Guaiacol, ... | Authors: | Hinchen, D.J, Mallinson, S.J.B, Allen, M.D, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E. | Deposit date: | 2020-03-18 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes. Jacs Au, 1, 2021
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6Y0T
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![BU of 6y0t by Molmil](/molmil-images/mine/6y0t) | |
6CSC
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6Y08
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![BU of 6y08 by Molmil](/molmil-images/mine/6y08) | Mouse thymidylate synthase cocrystallized with dUMP and soaked in sulfamethoxazole | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Sulfamethoxazole, Thymidylate synthase | Authors: | Maj, P, Jarmula, A, Wilk, P, Weiss, M.S, Rode, W. | Deposit date: | 2020-02-06 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.297 Å) | Cite: | Mouse thymidylate synthase cocrystallized with dUMP and soaked in sulfamethoxazole To Be Published
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8VD0
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![BU of 8vd0 by Molmil](/molmil-images/mine/8vd0) | Human TCR ET650-4 in complex with DQ8-InsC8-15-IAPP2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hybrid insulin peptide (HIP; InsC8-15-IAPP74-80),MHC class II HLA-DQ-beta-1 chimera, ... | Authors: | Tran, T.M, Lim, J.J, Loh, T.Y, Mannering, I.S, Rossjohn, J, Reid, H.H. | Deposit date: | 2023-12-14 | Release date: | 2024-08-07 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A structural basis of T cell cross-reactivity to native and spliced self-antigens presented by HLA-DQ8. J.Biol.Chem., 2024
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6Q20
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2J9R
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![BU of 2j9r by Molmil](/molmil-images/mine/2j9r) | Thymidine kinase from B. anthracis in complex with dT. | Descriptor: | PHOSPHATE ION, THYMIDINE, THYMIDINE KINASE, ... | Authors: | Kosinska, U, Carnrot, C, Sandrini, M.P.B, Clausen, A.R, Wang, L, Piskur, J, Eriksson, S, Eklund, H. | Deposit date: | 2006-11-15 | Release date: | 2007-01-23 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural Studies of Thymidine Kinases from Bacillus Anthracis and Bacillus Cereus Provide Insights Into Quaternary Structure and Conformational Changes Upon Substrate Binding FEBS J., 274, 2007
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8AUC
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![BU of 8auc by Molmil](/molmil-images/mine/8auc) | Structure of peptidoglycan hydrolase Cg1735 from Corynebacterium glutamicum, trigonal crystal form | Descriptor: | Cell wall-associated hydrolases (Invasion-associated proteins), TETRACHLOROPLATINATE(II) | Authors: | Gaday, Q, Wehenkel, A.M, Alzari, P.M, Legrand, P. | Deposit date: | 2022-08-25 | Release date: | 2023-01-18 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | FtsEX-independent control of RipA-mediated cell separation in Corynebacteriales. Proc.Natl.Acad.Sci.USA, 119, 2022
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6F3Y
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![BU of 6f3y by Molmil](/molmil-images/mine/6f3y) | Backbone structure of Des-Arg10-Kallidin (DAKD) peptide bound to human Bradykinin 1 Receptor (B1R) determined by DNP-enhanced MAS SSNMR | Descriptor: | Kininogen-1 | Authors: | Mao, J, Kuenze, G, Joedicke, L, Meiler, J, Michel, H, Glaubitz, C. | Deposit date: | 2017-11-29 | Release date: | 2018-01-10 | Last modified: | 2024-06-19 | Method: | SOLID-STATE NMR | Cite: | The molecular basis of subtype selectivity of human kinin G-protein-coupled receptors. Nat. Chem. Biol., 14, 2018
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6Q3B
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![BU of 6q3b by Molmil](/molmil-images/mine/6q3b) | CDK2 in complex with FragLite2 | Descriptor: | 4-IODOPYRAZOLE, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-04 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6CPT
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![BU of 6cpt by Molmil](/molmil-images/mine/6cpt) | crystal structure of yeast caPDE2 in complex with IBMX | Descriptor: | 3-ISOBUTYL-1-METHYLXANTHINE, MAGNESIUM ION, Phosphodiesterase, ... | Authors: | Ke, h, Wang, Y. | Deposit date: | 2018-03-14 | Release date: | 2019-02-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structures of Candida albicans Phosphodiesterase 2 and Implications for Its Biological Functions. Biochemistry, 57, 2018
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6Q49
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![BU of 6q49 by Molmil](/molmil-images/mine/6q49) | CDK2 in complex with FragLite6 | Descriptor: | 4-bromanyl-1~{H}-pyridin-2-one, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6F7E
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6Q4G
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![BU of 6q4g by Molmil](/molmil-images/mine/6q4g) | CDK2 in complex with FragLite37 | Descriptor: | 2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6CP9
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![BU of 6cp9 by Molmil](/molmil-images/mine/6cp9) | Contact-dependent growth inhibition toxin - immunity protein complex from Klebsiella pneumoniae 342 | Descriptor: | CdiA, CdiI | Authors: | Michalska, K, Stols, L, Eschenfeldt, W, Hayes, C.S, Goulding, C.W, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes (UC4CDI) | Deposit date: | 2018-03-13 | Release date: | 2019-03-13 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Convergent Evolution of the Barnase/EndoU/Colicin/RelE (BECR) Fold in Antibacterial tRNase Toxins. Structure, 27, 2019
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8VDJ
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![BU of 8vdj by Molmil](/molmil-images/mine/8vdj) | Crystal structure of SARS-CoV-2 3CL protease (3CLpro) as a covalent complex with EDP-235 | Descriptor: | 3C-like proteinase nsp5, 4,6,7-trifluoro-N-{(2S)-1-[(3R,5'R)-5'-(iminomethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-1'-yl]-4-methyl-1-oxopentan-2-yl}-N-methyl-1H-indole-2-carboxamide, THIOCYANATE ION | Authors: | Cade, I.A, Rhodin, M.H.J. | Deposit date: | 2023-12-15 | Release date: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.002 Å) | Cite: | The small molecule inhibitor of SARS-CoV-2 3CLpro EDP-235 prevents viral replication and transmission in vivo. Nat Commun, 15, 2024
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6FNT
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2JEV
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![BU of 2jev by Molmil](/molmil-images/mine/2jev) | Crystal structure of human spermine,spermidine acetyltransferase in complex with a bisubstrate analog (N1-acetylspermine-S-CoA). | Descriptor: | (3R)-27-AMINO-3-HYDROXY-2,2-DIMETHYL-4,8,14-TRIOXO-12-THIA-5,9,15,19,24-PENTAAZAHEPTACOS-1-YL [(2S,3R,4S,5S)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE, DIAMINE ACETYLTRANSFERASE 1 | Authors: | Hegde, S.S, Chandler, J, Vetting, M.W, Yu, M, Blanchard, J.S. | Deposit date: | 2007-01-23 | Release date: | 2007-06-05 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Mechanistic and Structural Analysis of Human Spermidine/Spermine N(1)-Acetyltransferase. Biochemistry, 46, 2007
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6FQD
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![BU of 6fqd by Molmil](/molmil-images/mine/6fqd) | Escherichia Coli Signal Recognition Particle Receptor FtsY NGdN1 | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, POTASSIUM ION, Signal recognition particle receptor FtsY | Authors: | Mrusek, D. | Deposit date: | 2018-02-13 | Release date: | 2018-05-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.10000563 Å) | Cite: | Co-translational Folding Intermediate Dictates Membrane Targeting of the Signal Recognition Particle Receptor. J. Mol. Biol., 430, 2018
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2IYS
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![BU of 2iys by Molmil](/molmil-images/mine/2iys) | Shikimate kinase from Mycobacterium tuberculosis in complex with shikimate, open LID (conf. A) | Descriptor: | (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID, CHLORIDE ION, SHIKIMATE KINASE | Authors: | Hartmann, M.D, Bourenkov, G.P, Oberschall, A, Strizhov, N, Bartunik, H.D. | Deposit date: | 2006-07-21 | Release date: | 2006-10-11 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Mechanism of Phosphoryl Transfer Catalyzed by Shikimate Kinase from Mycobacterium Tuberculosis. J.Mol.Biol., 364, 2006
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