8IVG
 
 | | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease | | Descriptor: | (3S)-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Kelch-like ECH-associated protein 1, ... | | Authors: | Otake, K, Ubukata, M, Nagahashi, N, Ogawa, N, Hantani, Y, Hantani, R, Adachi, T, Nomura, A, Yamaguchi, K, Maekawa, M, Mamada, H, Motomura, T, Sato, M, Harada, K. | | Deposit date: | 2023-03-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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8AQ8
 | | FAD-dependent monooxygenase from Stenotrophomonas maltophilia | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Maly, M, Kolenko, P, Duskova, J, Skalova, T, Dohnalek, J. | | Deposit date: | 2022-08-11 | | Release date: | 2023-07-12 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Tetracycline-modifying enzyme SmTetX from Stenotrophomonas maltophilia.
Acta Crystallogr.,Sect.F, 79, 2023
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6GNJ
 | | Exoenzyme S from Pseudomonas aeruginosa in complex with human 14-3-3 protein beta, trimeric crystal form in complex with STO1101 | | Descriptor: | 14-3-3 protein beta/alpha, 3-(12-oxidanylidene-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid, Exoenzyme S | | Authors: | Karlberg, T, Pinto, A.F, Hornyak, P, Thorsell, A.G, Nareoja, K, Schuler, H. | | Deposit date: | 2018-05-31 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.24 Å) | | Cite: | 14-3-3 proteins activate Pseudomonas exotoxins-S and -T by chaperoning a hydrophobic surface.
Nat Commun, 9, 2018
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8ATY
 | | Crystal structure of PPAR gamma (PPARG) in complex with JP85 (compound 1). | | Descriptor: | 2-[4-chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Pollinger, J, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-08-24 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
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8S9N
 | | DNA cytosine-N4 methyltransferase (residues 61-324) from the Bdelloid rotifer Adineta vaga - C2 crystal form | | Descriptor: | 1,2-ETHANEDIOL, DNA cytosine-N4 methyltransferase, SINEFUNGIN | | Authors: | Zhou, J, Horton, J.R, Cheng, X. | | Deposit date: | 2023-03-29 | | Release date: | 2023-08-02 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Biochemical and structural characterization of the first-discovered metazoan DNA cytosine-N4 methyltransferase from the bdelloid rotifer Adineta vaga.
J.Biol.Chem., 299, 2023
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7S86
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7UES
 | | PANK3 complex structure with compound PZ-4202 | | Descriptor: | MAGNESIUM ION, N-(4-{2-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | White, S.W, Yun, M, Lee, R.E. | | Deposit date: | 2022-03-22 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of hPANK Activators with Improved Pharmacological Properties
To Be Published
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8S95
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8PE9
 | | Complex between DDR1 DS-like domain and PRTH-101 Fab | | Descriptor: | 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, CALCIUM ION, ... | | Authors: | Liu, J, Chiang, H, Xiong, W, Laurent, V, Griffiths, S.C, Duelfer, J, Deng, H, Sun, X, Yin, Y.W, Li, W, Audoly, L.P, An, Z, Schuerpf, T, Li, R, Zhang, N. | | Deposit date: | 2023-06-13 | | Release date: | 2023-06-28 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.152 Å) | | Cite: | A highly selective humanized DDR1 mAb reverses immune exclusion by disrupting collagen fiber alignment in breast cancer.
J Immunother Cancer, 11, 2023
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4QY7
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8JD5
 | | Cryo-EM structure of Gi1-bound mGlu2-mGlu4 heterodimer | | Descriptor: | 1-butyl-3-chloranyl-4-(4-phenylpiperidin-1-yl)pyridin-2-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-methyl-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine, ... | | Authors: | Wang, X, Wang, M, Xu, T, Feng, Y, Han, S, Zhao, Q, Wu, B. | | Deposit date: | 2023-05-12 | | Release date: | 2023-06-21 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural insights into dimerization and activation of the mGlu2-mGlu3 and mGlu2-mGlu4 heterodimers.
Cell Res., 33, 2023
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7PKS
 | | Structural basis of Integrator-mediated transcription regulation | | Descriptor: | DNA Template, DNA-directed RNA polymerase II subunit E, DNA-directed RNA polymerase II subunit F, ... | | Authors: | Fianu, I, Chen, Y, Dienemann, C, Cramer, P. | | Deposit date: | 2021-08-26 | | Release date: | 2021-12-08 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural basis of Integrator-mediated transcription regulation.
Science, 374, 2021
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7AMD
 | | In situ assembly of choline acetyltransferase ligands by a hydrothiolation reaction reveals key determinants for inhibitor design | | Descriptor: | Choline O-acetyltransferase, SODIUM ION, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-4-[[3-[2-[(1~{R})-2-(1-methylpyridin-4-yl)-1-naphthalen-1-yl-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate | | Authors: | Allgardsson, A, Ekstrom, F.J, Wiktelius, D, Bergstrom, T, Hoster, N, Akfur, C, Forsgren, N, Lejon, C, Hedenstrom, M, Linusson, A. | | Deposit date: | 2020-10-08 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | In Situ Assembly of Choline Acetyltransferase Ligands by a Hydrothiolation Reaction Reveals Key Determinants for Inhibitor Design.
Angew.Chem.Int.Ed.Engl., 60, 2021
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5MUA
 | | PSL1a-E64 complex | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE, ... | | Authors: | Cordara, G, Manna, D, Krengel, U. | | Deposit date: | 2017-01-12 | | Release date: | 2017-07-12 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Family of Papain-Like Fungal Chimerolectins with Distinct Ca(2+)-Dependent Activation Mechanism.
Biochemistry, 56, 2017
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8JD3
 | | Cryo-EM structure of Gi1-bound mGlu2-mGlu3 heterodimer | | Descriptor: | 1-butyl-3-chloranyl-4-(4-phenylpiperidin-1-yl)pyridin-2-one, CHOLESTEROL, DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE, ... | | Authors: | Wang, X, Wang, M, Xu, T, Feng, Y, Han, S, Lin, S, Zhao, Q, Wu, B. | | Deposit date: | 2023-05-12 | | Release date: | 2023-06-21 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural insights into dimerization and activation of the mGlu2-mGlu3 and mGlu2-mGlu4 heterodimers.
Cell Res., 33, 2023
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8P9G
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB390 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-[(~{E})-(6-methyl-7-oxidanyl-1~{H}-indol-4-yl)diazenyl]benzamide | | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-06-06 | | Release date: | 2023-07-05 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization.
Acs Chem.Biol., 19, 2024
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6GH9
 | | USP15 catalytic domain in complex with small molecule | | Descriptor: | 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE, DIMETHYL SULFOXIDE, Ubiquitin carboxyl-terminal hydrolase 15, ... | | Authors: | Ward, S.J, Gratton, H.E, Caulton, S.G, Emsley, J, Dreveny, I. | | Deposit date: | 2018-05-06 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | The structure of the deubiquitinase USP15 reveals a misaligned catalytic triad and an open ubiquitin-binding channel.
J. Biol. Chem., 293, 2018
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9DM5
 | | Product-Bound mannosyltransferase PimE | | Descriptor: | (2S)-1-{[(S)-{[(1S,2R,3R,4S,5S,6R)-2-[(6-O-hexadecanoyl-beta-L-gulopyranosyl)oxy]-3,4,5-trihydroxy-6-{[beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl]oxy}cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-3-(hexadecanoyloxy)propan-2-yl 10-methyloctadecanoate, MONO-TRANS, OCTA-CIS DECAPRENYL-PHOSPHATE, ... | | Authors: | Liu, Y. | | Deposit date: | 2024-09-12 | | Release date: | 2025-06-25 | | Method: | ELECTRON MICROSCOPY (3.46 Å) | | Cite: | Mechanistic studies of mycobacterial glycolipid biosynthesis by the mannosyltransferase PimE.
Nat Commun, 16, 2025
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5KAL
 | | Terminal uridylyl transferase 4 from Trypanosoma brucei with bound UTP and UpU | | Descriptor: | MAGNESIUM ION, RNA (5'-R(*UP*U)-3'), RNA uridylyltransferase 4, ... | | Authors: | Stagno, J.R, Luecke, H, Afasizhev, R. | | Deposit date: | 2016-06-01 | | Release date: | 2016-10-26 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | RNA Editing TUTase 1: structural foundation of substrate recognition, complex interactions and drug targeting.
Nucleic Acids Res., 44, 2016
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9QE2
 | | Mouse otoferlin (216-1931) in complex with an MSP2N2 lipid nanodisc (30 mol% DOPS, 10 mol% PI(4,5)P2) | | Descriptor: | 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE, CALCIUM ION, Otoferlin | | Authors: | Cretu, C, Moser, T. | | Deposit date: | 2025-03-07 | | Release date: | 2025-11-12 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Structure and function of otoferlin, a synaptic protein of sensory hair cells essential for hearing.
Sci Adv, 11, 2025
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6YG7
 | | Crystal structure of MKK7 (MAP2K7) covalently bound with type-II inhibitor SB1-G-23 | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 7, ~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{R})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide | | Authors: | Chaikuad, A, Tan, L, Wang, J, Liang, Y, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-27 | | Release date: | 2020-08-12 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
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9D7J
 | | Clostridium acetobutylicum alcohol dehydrogenase bound to NADP+ | | Descriptor: | 1,2-ETHANEDIOL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Oxidoreductase | | Authors: | Madzelan, P, Wilson, M.A. | | Deposit date: | 2024-08-16 | | Release date: | 2025-07-02 | | Last modified: | 2025-09-10 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Is a Malleable Active Site Loop the Key to High Substrate Promiscuity? Hybrid, Biocatalytic Route to Structurally Diverse Taxoid Side Chains with Remarkable Dual Stereocontrol.
Angew.Chem.Int.Ed.Engl., 64, 2025
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8P9K
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB503 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-azanyl-5-phenyl-phenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide | | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-06-06 | | Release date: | 2023-07-05 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization.
Acs Chem.Biol., 19, 2024
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5CWQ
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5MXV
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK1107112A at 1.63A resolution | | Descriptor: | 3-chloranyl-~{N}-(4,5-dihydro-1,3-thiazol-2-yl)-6-fluoranyl-1-benzothiophene-2-carboxamide, HTH-type transcriptional regulator EthR | | Authors: | Blaszczyk, M, Mendes, V, Mugumbate, G, Blundell, T.L. | | Deposit date: | 2017-01-24 | | Release date: | 2017-10-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.626 Å) | | Cite: | Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach.
Front Pharmacol, 8, 2017
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