9IUY
 
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6PF5
 | | Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-methoxyphenyl)acetic acid | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase, [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxyphenyl]acetic acid | | Authors: | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2019-06-21 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
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8JR0
 | | Cryo-EM structure of Mycobacterium tuberculosis ATP synthase in complex with TBAJ-587 | | Descriptor: | (1~{S},2~{S})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoranyl-3-methoxy-phenyl)butan-2-ol, ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Zhang, Y, Lai, Y, Liu, F, Rao, Z, Gong, H. | | Deposit date: | 2023-06-15 | | Release date: | 2024-05-01 | | Last modified: | 2025-06-18 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Inhibition of M. tuberculosis and human ATP synthase by BDQ and TBAJ-587.
Nature, 631, 2024
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6VFZ
 | | Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor. | | Descriptor: | 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, CALCIUM ION, Isocitrate dehydrogenase [NADP], ... | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-01-07 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma.
Acs Med.Chem.Lett., 11, 2020
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5WEU
 | | Crystal Structure of H2-Dd with disulfide-linked 10mer peptide | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, Envelope glycoprotein gp160, ... | | Authors: | Jiang, J.S, Natarajan, K, Boyd, L.F, Margulies, D.H. | | Deposit date: | 2017-07-10 | | Release date: | 2017-10-18 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.584 Å) | | Cite: | Crystal structure of a TAPBPR-MHC I complex reveals the mechanism of peptide editing in antigen presentation.
Science, 358, 2017
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6FWX
 | | Chimeric titin Z1Z2-Z1Z2 tandem (Z1212) functionalized with a GRGDS exogenous peptide from fibronectin | | Descriptor: | 1,2-ETHANEDIOL, Titin,Titin,Titin | | Authors: | Mayans, O, Fleming, J, Hill, C. | | Deposit date: | 2018-03-07 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Self-Assembling Proteins as High-Performance Substrates for Embryonic Stem Cell Self-Renewal.
Adv. Mater. Weinheim, 31, 2019
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5MRJ
 | | Crystal structure of Endo-1,4-beta-xylanase-like protein from Acremonium chrysogenum | | Descriptor: | Beta-xylanase, SULFATE ION | | Authors: | Gabdulkhakov, A, Tishchenko, S, Lisov, A, Leontievsky, A. | | Deposit date: | 2016-12-23 | | Release date: | 2018-01-17 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of Endo-1,4-beta-xylanase-like protein from Acremonium chrysogenum
To Be Published
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6G17
 | | Non-aged form of Torpedo californica acetylcholinesterase inhibited by nerve agent tabun | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Santoni, G, De la Mora, E, de Souza, J, Silman, I, Sussman, J, Baati, R, Weik, M, Nachon, F. | | Deposit date: | 2018-03-20 | | Release date: | 2018-08-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents.
J. Med. Chem., 61, 2018
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5MR1
 | | Crystal structure of the Pleckstrin homology domain of Interactor protein for cytohesin exchange factors 1 (IPCEF1) | | Descriptor: | Interactor protein for cytohesin exchange factors 1 | | Authors: | Newman, J.A, Aitkenhead, H, Wang, D, Burgess-Brown, N, Williams, E, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2016-12-21 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal structure of the Pleckstrin homology domain of Interactor protein for cytohesin exchange factors 1 (IPCEF1)
To be published
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9IX1
 | | Crystal structure of the mouse RIP3 kinase domain in complexed with PP2 | | Descriptor: | 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE, Receptor-interacting serine/threonine-protein kinase 3 | | Authors: | Xie, H, Su, H.X, Li, M.J, Xu, Y.C. | | Deposit date: | 2024-07-26 | | Release date: | 2025-05-07 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Structure-based design of potent and selective inhibitors targeting RIPK3 for eliminating on-target toxicity in vitro.
Nat Commun, 16, 2025
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7ZO0
 | | Crystal structure of catalytic inactive unliganded form of FucOB, a GH95 family alpha-1,2-fucosidase from Akkermansia muciniphila | | Descriptor: | GH95 family alpha-1,2-fucosidase, GLYCEROL | | Authors: | Anso, I, Cifuente, J.O, Trastoy, B, Guerin, M.E. | | Deposit date: | 2022-04-23 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Turning universal O into rare Bombay type blood.
Nat Commun, 14, 2023
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6GWG
 | | Alpha-galactosidase from Thermotoga maritima in complex with cyclohexene-based carbasugar mimic of galactose covalently linked to the nucleophile | | Descriptor: | (1~{S},2~{S},3~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol, Alpha-galactosidase, GLYCEROL, ... | | Authors: | Gloster, T.M, Oehler, V. | | Deposit date: | 2018-06-24 | | Release date: | 2018-08-22 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level.
Nat Commun, 9, 2018
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1JUX
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8VHO
 | | Crystal Structure of E. coli class Ia ribonucleotide reductase alpha subunit bound to dATP | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, ... | | Authors: | Funk, M.A, Zimanyi, C.M, Drennan, C.L. | | Deposit date: | 2024-01-02 | | Release date: | 2024-09-04 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.548 Å) | | Cite: | How ATP and dATP Act as Molecular Switches to Regulate Enzymatic Activity in the Prototypical Bacterial Class Ia Ribonucleotide Reductase.
Biochemistry, 63, 2024
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8VHN
 | | Crystal Structure of E. coli class Ia ribonucleotide reductase alpha subunit bound to two ATP molecules | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, ... | | Authors: | Funk, M.A, Zimanyi, C.M, Drennan, C.L. | | Deposit date: | 2024-01-02 | | Release date: | 2024-09-04 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | How ATP and dATP Act as Molecular Switches to Regulate Enzymatic Activity in the Prototypical Bacterial Class Ia Ribonucleotide Reductase.
Biochemistry, 63, 2024
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5WPN
 | | Zn-bound Structure of Chaetopterus variopedatus Ferritin | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | De Meulenaere, E, Bailey, J.B, Tezcan, F.A, Deheyn, D. | | Deposit date: | 2017-08-05 | | Release date: | 2017-12-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | First biochemical and crystallographic characterization of a fast-performing ferritin from a marine invertebrate.
Biochem. J., 474, 2017
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6NT2
 | | type 1 PRMT in complex with the inhibitor GSK3368715 | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, GLYCEROL, N~1~-({5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl}methyl)-N~1~,N~2~-dimethylethane-1,2-diamine, ... | | Authors: | Concha, N.O. | | Deposit date: | 2019-01-28 | | Release date: | 2019-07-10 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Anti-tumor Activity of the Type I PRMT Inhibitor, GSK3368715, Synergizes with PRMT5 Inhibition through MTAP Loss.
Cancer Cell, 36, 2019
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8VU3
 | | Cryo-EM structure of cyanobacterial PSI with bound platinum nanoparticles | | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | | Authors: | Gisriel, C.J, Malavath, T, Brudvig, G.W, Utschig, L.M. | | Deposit date: | 2024-01-28 | | Release date: | 2024-10-30 | | Last modified: | 2025-05-14 | | Method: | ELECTRON MICROSCOPY (2.27 Å) | | Cite: | Structure of a biohybrid photosystem I-platinum nanoparticle solar fuel catalyst.
Nat Commun, 15, 2024
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5MWA
 | | human sEH Phosphatase in complex with 3-4-3,4-dichlorophenyl-5-phenyl-1,3-oxazol-2-yl-benzoic-acid | | Descriptor: | 3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic acid, Bifunctional epoxide hydrolase 2, MAGNESIUM ION | | Authors: | Kramer, J.S, Pogoryelov, D, Sorrell, F.J, Fox, N, Chaikuad, A, Knapp, S, Proschak, E. | | Deposit date: | 2017-01-18 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of first in vivo active inhibitors of soluble epoxide hydrolase (sEH) phosphatase domain.
J.Med.Chem., 2019
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6HGM
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5N41
 | | Archaeal DNA polymerase holoenzyme - SSO6202 at 1.35 Ang resolution | | Descriptor: | 1,2-ETHANEDIOL, PolB1 Binding Protein 2 | | Authors: | Yan, J, Beattie, T.R, Rojas, A.L, Schermerhorn, K, Gristwood, T, Trinidad, J.C, Albers, S.V, Roversi, P, Gardner, A.F, Abrescia, N.G.A, Bell, S.D. | | Deposit date: | 2017-02-09 | | Release date: | 2017-05-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.351 Å) | | Cite: | Identification and characterization of a heterotrimeric archaeal DNA polymerase holoenzyme.
Nat Commun, 8, 2017
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9C1C
 | | Mycobacterium tuberculosis PKS13 acyltransferase serine converted to beta-lactam form by CEC215 via SuFEx reaction | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Tang, S, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2024-05-29 | | Release date: | 2025-05-21 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | SuFEx-based antitubercular compound irreversibly inhibits Pks13.
Nature, 645, 2025
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8RCB
 | | W-formate dehydrogenase from Desulfovibrio vulgaris - Co-crystallized with Formate and Reoxidized by exposure to air (in a not degassed drop) for 34 min in the presence of Formate | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Vilela-Alves, G, Manuel, R.R, Pereira, I.C, Romao, M.J, Mota, C. | | Deposit date: | 2023-12-06 | | Release date: | 2024-07-24 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Substrate-dependent oxidative inactivation of a W-dependent formate dehydrogenase involving selenocysteine displacement.
Chem Sci, 15, 2024
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8RC8
 | | W-formate dehydrogenase from Desulfovibrio vulgaris - Co-crystallized with Formate and Exposed to air for 0 min | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Vilela-Alves, G, Manuel, R.R, Pereira, I.C, Romao, M.J, Mota, C. | | Deposit date: | 2023-12-06 | | Release date: | 2024-07-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.005 Å) | | Cite: | Substrate-dependent oxidative inactivation of a W-dependent formate dehydrogenase involving selenocysteine displacement.
Chem Sci, 15, 2024
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8A0N
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