4O8M
| Crystal structure of a trap periplasmic solute binding protein actinobacillus succinogenes 130z, target EFI-510004, with bound L-galactonate | Descriptor: | CHLORIDE ION, L-galactonic acid, SULFATE ION, ... | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-12-28 | Release date: | 2014-01-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes. Biochemistry, 54, 2015
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4ELG
| Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase | Descriptor: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2 -en-1-one, (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one, CALCIUM ION, ... | Authors: | Bourne, C.R, Barrow, W.W. | Deposit date: | 2012-04-10 | Release date: | 2013-02-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.101 Å) | Cite: | Structure-activity relationship for enantiomers of potent inhibitors of B. anthracis dihydrofolate reductase. Biochim.Biophys.Acta, 1834, 2013
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4UTW
| Structural characterisation of NanE, ManNac6P C2 epimerase, from Clostridium perfingens | Descriptor: | CHLORIDE ION, N-acetyl-D-glucosamine-6-phosphate, PUTATIVE N-ACETYLMANNOSAMINE-6-PHOSPHATE 2-EPIMERASE | Authors: | Pelissier, M.C, Sebban-Kreuzer, C, Guerlesquin, F, Brannigan, J.A, Davies, G.J, Bourne, Y, Vincent, F. | Deposit date: | 2014-07-23 | Release date: | 2014-10-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and Functional Characterization of the Clostridium Perfringens N-Acetylmannosamine-6-Phosphate 2-Epimerase Essential for the Sialic Acid Salvage Pathway J.Biol.Chem., 289, 2014
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8PDF
| FKBP12 in complex with PROTAC 6a2 | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[4-[(1~{S})-1-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Peptidyl-prolyl cis-trans isomerase FKBP1A | Authors: | Meyners, C, Walz, M, Geiger, T.M, Hausch, F. | Deposit date: | 2023-06-12 | Release date: | 2023-11-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Discovery of a Potent Proteolysis Targeting Chimera Enables Targeting the Scaffolding Functions of FK506-Binding Protein 51 (FKBP51). Angew.Chem.Int.Ed.Engl., 63, 2024
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4OAY
| BldD CTD-c-di-GMP complex | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), DNA-binding protein | Authors: | Schumacher, M.A, Tschowri, N, Buttner, M, Brennan, R.G. | Deposit date: | 2014-01-06 | Release date: | 2014-11-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Tetrameric c-di-GMP mediates effective transcription factor dimerization to control Streptomyces development. Cell(Cambridge,Mass.), 158, 2014
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7NMN
| Rabbit HCN4 stabilised in amphipol A8-35 | Descriptor: | Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4,Rabbit HCN4 | Authors: | Chaves-Sanjuan, A. | Deposit date: | 2021-02-23 | Release date: | 2021-06-30 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Gating movements and ion permeation in HCN4 pacemaker channels. Mol.Cell, 81, 2021
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6EKN
| Crystal structure of MMP12 in complex with inhibitor BE7. | Descriptor: | (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic acid, 1,2-ETHANEDIOL, CALCIUM ION, ... | Authors: | Ciccone, L, Tepshi, L, Nuti, E, Rossello, A, Stura, E.A. | Deposit date: | 2017-09-26 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Development of Thioaryl-Based Matrix Metalloproteinase-12 Inhibitors with Alternative Zinc-Binding Groups: Synthesis, Potentiometric, NMR, and Crystallographic Studies. J. Med. Chem., 61, 2018
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6EN0
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6EL5
| Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | Descriptor: | 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE, Heat shock protein HSP 90-alpha | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | Deposit date: | 2017-09-27 | Release date: | 2018-05-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
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6ELJ
| FAB Fragment. AbVance: Increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery | Descriptor: | fAB heavy chain, fAB light chain | Authors: | Benz, J, Weigand, S, Dengl, S, Schlothauer, T, Auer, J, Ehler, A, Kettenberger, H, Lorenz, S, Hirschheydt, T, Georges, G. | Deposit date: | 2017-09-29 | Release date: | 2017-11-08 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery To Be Published
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6EOP
| DPP8 - SLRFLYEG, space group 20 | Descriptor: | CALCIUM ION, CITRATE ANION, Dipeptidyl peptidase 8, ... | Authors: | Ross, B.R, Huber, R. | Deposit date: | 2017-10-10 | Release date: | 2018-02-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structures and mechanism of dipeptidyl peptidases 8 and 9, important players in cellular homeostasis and cancer. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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4WDG
| Catalytic domain of mouse 2',3'-cyclic nucleotide 3'- phosphodiesterase, with mutation V321A, complexed with 2',5'-ADP | Descriptor: | 2',3'-cyclic-nucleotide 3'-phosphodiesterase, ADENOSINE-2'-5'-DIPHOSPHATE | Authors: | Myllykoski, M, Raasakka, A, Kursula, P. | Deposit date: | 2014-09-08 | Release date: | 2015-09-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Determinants of ligand binding and catalytic activity in the myelin enzyme 2',3'-cyclic nucleotide 3'-phosphodiesterase. Sci Rep, 5, 2015
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4EV9
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4EVP
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4OGB
| Crystal structure of the catalytic domain of PDE4D2 with compound 2 | Descriptor: | (2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(tetrahydro-2H-pyran-4-yl)-2H-chromen-4-ol, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Feil, S.C, Parker, M.W. | Deposit date: | 2014-01-15 | Release date: | 2015-01-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.032 Å) | Cite: | The PDE inhibition profile of LY294002 and tetrahydropyranyl analogues reveals a chromone motif for the development of PDE inhibitors To be Published
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6EO8
| Crystal structure of thrombin in complex with a novel glucose-conjugated potent inhibitor | Descriptor: | DIMETHYL SULFOXIDE, Hirudin variant-2, N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-[3-(beta-D-glucopyranosyloxy)propoxy]phenyl)-1-(propan-2-yl)piperidine-4-carboxamide, ... | Authors: | Belviso, B.D, Caliandro, R, Aresta, B.M, De Candia, M, Altomare, C.D. | Deposit date: | 2017-10-09 | Release date: | 2017-12-13 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | How a beta-D-glucoside side chain enhances binding affinity to thrombin of inhibitors bearing 2-chlorothiophene as P1 moiety: crystallography, fragment deconstruction study, and evaluation of antithrombotic properties. J. Med. Chem., 57, 2014
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6EOT
| DPP8 - SLRFLYEG, space group 19 | Descriptor: | Dipeptidyl peptidase 8, SER-LEU-ARG-PHE-LEU-TYR-GLU-GLY | Authors: | Ross, B.R, Huber, R. | Deposit date: | 2017-10-10 | Release date: | 2018-02-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structures and mechanism of dipeptidyl peptidases 8 and 9, important players in cellular homeostasis and cancer. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6E5A
| PPARg in complex with compound 4b | Descriptor: | (5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one, Peroxisome proliferator-activated receptor gamma | Authors: | Bruning, J.B, Chua, B.S.K. | Deposit date: | 2018-07-19 | Release date: | 2019-03-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Shooting three inflammatory targets with a single bullet: Novel multi-targeting anti-inflammatory glitazones. Eur J Med Chem, 167, 2019
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6E5Z
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6EAH
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7N1F
| SARS-CoV-2 YLQ peptide-specific TCR pYLQ7 binds to YLQ-HLA-A2 | Descriptor: | Beta-2-microglobulin, MHC class I antigen, A-2 alpha chain, ... | Authors: | Wu, D, Mariuzza, R.A. | Deposit date: | 2021-05-27 | Release date: | 2021-07-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.393 Å) | Cite: | Structural assessment of HLA-A2-restricted SARS-CoV-2 spike epitopes recognized by public and private T-cell receptors. Nat Commun, 13, 2022
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4OH2
| Crystal Structure of Cu/Zn Superoxide Dismutase I149T | Descriptor: | COPPER (II) ION, Superoxide dismutase [Cu-Zn], ZINC ION | Authors: | Crane, B.R, Merz, G.E. | Deposit date: | 2014-01-16 | Release date: | 2014-10-15 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.384 Å) | Cite: | Copper-Based Pulsed Dipolar ESR Spectroscopy as a Probe of Protein Conformation Linked to Disease States. Biophys.J., 107, 2014
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7N65
| Complex structure of HIV superinfection Fab QA013.2 and BG505.SOSIP.664 | 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 gp41, ... | Authors: | Mangala Prasad, V, Shipley, M.M, Overbaugh, J.M, Lee, K.K. | Deposit date: | 2021-06-07 | Release date: | 2021-07-28 | Method: | ELECTRON MICROSCOPY (4.15 Å) | Cite: | Functional development of a V3/glycan-specific broadly neutralizing antibody isolated from a case of HIV superinfection. Elife, 10, 2021
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4ES6
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4OE7
| Crystal structure of YagE, a KDG aldolase protein, in complex with aldol condensed product of pyruvate and glyoxal | Descriptor: | (4R)-4-hydroxy-2,5-dioxopentanoic acid, (4S)-4-hydroxy-2,5-dioxopentanoic acid, 1,2-ETHANEDIOL, ... | Authors: | Manoj Kumar, P, Baskar, V, Manicka, S, Krishnaswamy, S. | Deposit date: | 2014-01-12 | Release date: | 2014-12-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Crystal structure of YagE, a KDG aldolase protein, in complex with aldol condensed product of pyruvate and glyoxal To be Published
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