6ZWH
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![BU of 6zwh by Molmil](/molmil-images/mine/6zwh) | Neisseria gonorrhoeae transaldolase at 1.5 Angstrom resolution | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, GLYCEROL, ... | Authors: | Rabe von Pappenheim, F, Wensien, M, Funk, L.-M, Sautner, V, Tittmann, K. | Deposit date: | 2020-07-28 | Release date: | 2021-03-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A lysine-cysteine redox switch with an NOS bridge regulates enzyme function. Nature, 593, 2021
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6ZX4
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![BU of 6zx4 by Molmil](/molmil-images/mine/6zx4) | Neisseria gonorrhoeae transaldolase | Descriptor: | CITRIC ACID, GLYCEROL, Transaldolase | Authors: | Sautner, V, Rabe von Pappenheim, F, Wensien, M, Tittmann, K. | Deposit date: | 2020-07-29 | Release date: | 2021-03-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (0.96 Å) | Cite: | A lysine-cysteine redox switch with an NOS bridge regulates enzyme function. Nature, 593, 2021
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7BBW
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![BU of 7bbw by Molmil](/molmil-images/mine/7bbw) | |
8W6A
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6O3J
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![BU of 6o3j by Molmil](/molmil-images/mine/6o3j) | Crystal structure of the Fab fragment of the human HIV-1 neutralizing antibody PGZL1 in complex with its MPER peptide epitope (region 671-683 of HIV-1 gp41) and phosphatidic acid (06:0 PA) | Descriptor: | (2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate, (4S)-2-METHYL-2,4-PENTANEDIOL, MPER peptide, ... | Authors: | Irimia, A, Wilson, I.A. | Deposit date: | 2019-02-26 | Release date: | 2019-12-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.416 Å) | Cite: | An MPER antibody neutralizes HIV-1 using germline features shared among donors. Nat Commun, 10, 2019
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3L15
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![BU of 3l15 by Molmil](/molmil-images/mine/3l15) | Human Tead2 transcriptional factor | Descriptor: | GLYCEROL, Transcriptional enhancer factor TEF-4 | Authors: | Tomchick, D.R, Luo, X, Tian, W. | Deposit date: | 2009-12-10 | Release date: | 2010-04-07 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and functional analysis of the YAP-binding domain of human TEAD2. Proc.Natl.Acad.Sci.USA, 107, 2010
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6NZV
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![BU of 6nzv by Molmil](/molmil-images/mine/6nzv) | Crystal structure of HCV NS3/4A protease in complex with compound 12 | Descriptor: | (1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide, HCV NS3/4A protease, SULFATE ION, ... | Authors: | Appleby, T.C, Taylor, J.G. | Deposit date: | 2019-02-14 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of the pan-genotypic hepatitis C virus NS3/4A protease inhibitor voxilaprevir (GS-9857): A component of Vosevi®. Bioorg.Med.Chem.Lett., 29, 2019
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7QDL
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![BU of 7qdl by Molmil](/molmil-images/mine/7qdl) | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with I-BET567 | Descriptor: | (2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | Authors: | Chung, C. | Deposit date: | 2021-11-27 | Release date: | 2022-12-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Design, Synthesis, and Characterization of I-BET567, a Pan-Bromodomain and Extra Terminal (BET) Bromodomain Oral Candidate. J.Med.Chem., 65, 2022
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7R26
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![BU of 7r26 by Molmil](/molmil-images/mine/7r26) | PI3K delta in complex with SD5 | Descriptor: | 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Gutmann, S, Rummel, G, Shrestha, B. | Deposit date: | 2022-02-04 | Release date: | 2022-05-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor. J.Med.Chem., 65, 2022
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7R2B
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![BU of 7r2b by Molmil](/molmil-images/mine/7r2b) | PI3Kdelta in complex with an inhibitor | Descriptor: | (4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Gutmann, S, Rummel, G, Shrestha, B. | Deposit date: | 2022-02-04 | Release date: | 2022-05-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor. J.Med.Chem., 65, 2022
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6OLD
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![BU of 6old by Molmil](/molmil-images/mine/6old) | CSP1-cyc(Dap6E10) | Descriptor: | Competence-stimulating peptide type 1 | Authors: | Yang, Y. | Deposit date: | 2019-04-16 | Release date: | 2020-01-08 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Designing cyclic competence-stimulating peptide (CSP) analogs with pan-group quorum-sensing inhibition activity inStreptococcus pneumoniae. Proc.Natl.Acad.Sci.USA, 117, 2020
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7QNX
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![BU of 7qnx by Molmil](/molmil-images/mine/7qnx) | The receptor binding domain of SARS-CoV-2 spike glycoprotein in complex with Beta-55 and EY6A Fabs | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-55 heavy chain, Beta-55 light chain, ... | Authors: | Zhou, D, Ren, J, Stuart, D.I. | Deposit date: | 2021-12-23 | Release date: | 2022-01-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.92 Å) | Cite: | SARS-CoV-2 Omicron-B.1.1.529 leads to widespread escape from neutralizing antibody responses. Cell, 185, 2022
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4YDD
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![BU of 4ydd by Molmil](/molmil-images/mine/4ydd) | Crystal structure of the perchlorate reductase PcrAB from Azospira suillum PS | 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: | Tsai, C.-L, Youngblut, M.D, Tainer, J.A. | Deposit date: | 2015-02-21 | Release date: | 2016-03-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Perchlorate Reductase Is Distinguished by Active Site Aromatic Gate Residues. J.Biol.Chem., 291, 2016
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8HUQ
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![BU of 8huq by Molmil](/molmil-images/mine/8huq) | X-ray structure of human PPAR alpha ligand binding domain-elafibranor-SRC1 coactivator peptide co-crystals obtained by soaking | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 2-[2,6-dimethyl-4-[(~{E})-3-(4-methylsulfanylphenyl)-3-oxidanylidene-prop-1-enyl]phenoxy]-2-methyl-propanoic acid, GLYCEROL, ... | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Honda, A, Oyama, T, Ishii, I. | Deposit date: | 2022-12-24 | Release date: | 2023-08-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Functional and Structural Insights into the Human PPAR alpha / delta / gamma Targeting Preferences of Anti-NASH Investigational Drugs, Lanifibranor, Seladelpar, and Elafibranor. Antioxidants, 12, 2023
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8W6B
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8TM0
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![BU of 8tm0 by Molmil](/molmil-images/mine/8tm0) | |
1KVZ
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![BU of 1kvz by Molmil](/molmil-images/mine/1kvz) | Solution Structure of Cytotoxic RC-RNase4 | Descriptor: | RC-RNase4 | Authors: | Hsu, C.-H, Liao, Y.-D, Chen, L.-W, Wu, S.-H, Chen, C. | Deposit date: | 2002-01-28 | Release date: | 2002-07-28 | Last modified: | 2022-12-21 | Method: | SOLUTION NMR | Cite: | Solution Structure of the Cytotoxic RNase 4 from the Oocytes of Bullfrog Rana Catesbeiana J.MOL.BIOL., 326, 2003
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3HPK
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![BU of 3hpk by Molmil](/molmil-images/mine/3hpk) | |
3LD8
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![BU of 3ld8 by Molmil](/molmil-images/mine/3ld8) | Structure of JMJD6 and Fab Fragments | Descriptor: | Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6, FE (III) ION, GLYCEROL, ... | Authors: | Hong, X, Zang, J, White, J, Kappler, J.W, Wang, C, Zhang, G. | Deposit date: | 2010-01-12 | Release date: | 2010-08-04 | Last modified: | 2012-06-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Interaction of JMJD6 with single-stranded RNA. Proc.Natl.Acad.Sci.USA, 107, 2010
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3LDB
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![BU of 3ldb by Molmil](/molmil-images/mine/3ldb) | Structure of JMJD6 complexd with ALPHA-KETOGLUTARATE and Fab Fragment. | Descriptor: | 2-OXOGLUTARIC ACID, Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6, FE (III) ION, ... | Authors: | Hong, X, Zang, J, White, J, Kappler, J.W, Wang, C, Zhang, G. | Deposit date: | 2010-01-12 | Release date: | 2010-08-04 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Interaction of JMJD6 with single-stranded RNA. Proc.Natl.Acad.Sci.USA, 107, 2010
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6NZT
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![BU of 6nzt by Molmil](/molmil-images/mine/6nzt) | |
8B9P
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![BU of 8b9p by Molmil](/molmil-images/mine/8b9p) | ACE2 in complex with bicyclic peptide inhibitor | Descriptor: | 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one, ALA-CYS-GLY-ARG-GLN-PHE-CYS-HIS-THR-LEU-MET-PRO-ARG-HIS-LEU-CYS-ALA-NH2, Processed angiotensin-converting enzyme 2 | Authors: | Brear, P, Lulla, A, Harman, M, Dods, R, Chen, L, Bezerra, G, Demydchuk, Y, Stanway, S, Hyvonen, M. | Deposit date: | 2022-10-06 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2. J.Med.Chem., 66, 2023
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8BN1
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![BU of 8bn1 by Molmil](/molmil-images/mine/8bn1) | The structures of Ace2 in complex with bicyclic peptide inhibitor | Descriptor: | 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one, ALA-CYS-VAL-ARG-SER-4PH-CYS-SER-SER-LEU-LEU-PRO-ARG-ILE-HIS-CYS-ALA-NH2, Processed angiotensin-converting enzyme 2, ... | Authors: | Brear, P, Lulla, A, Harman, M, Dods, R, Chen, L, Bezerra, G, Demydchuk, Y, Stanway, S, Hyvonen, M. | Deposit date: | 2022-11-11 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2. J.Med.Chem., 66, 2023
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6L0X
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![BU of 6l0x by Molmil](/molmil-images/mine/6l0x) | The First Tudor Domain of PHF20L1 | Descriptor: | CITRIC ACID, GLYCEROL, PHD finger protein 20-like protein 1 | Authors: | Lv, M.Q, Gao, J. | Deposit date: | 2019-09-27 | Release date: | 2020-09-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Conformational Selection in Ligand Recognition by the First Tudor Domain of PHF20L1. J Phys Chem Lett, 11, 2020
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8BFW
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![BU of 8bfw by Molmil](/molmil-images/mine/8bfw) | The structures of Ace2 in complex with bicyclic peptide inhibitor | Descriptor: | 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one, ALA-CYS-VAL-ARG-SER-HIS-CYS-SER-SER-LEU-LEU-PRO-ARG-ILE-HIS-CYS-ALA-NH2, Processed angiotensin-converting enzyme 2 | Authors: | Brear, P, Lulla, A, Harman, M, Dods, R, Chen, L, Bezerra, G, Demydchuk, Y, Stanway, S, Hyvonen, M. | Deposit date: | 2022-10-27 | Release date: | 2023-10-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2. J.Med.Chem., 66, 2023
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