8P79
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![BU of 8p79 by Molmil](/molmil-images/mine/8p79) | Cryo-EM structure of CAK with averaged inhibitor density | Descriptor: | CDK-activating kinase assembly factor MAT1, Cyclin-H, Cyclin-dependent kinase 7 | Authors: | Cushing, V.I, Koh, A.F, Feng, J, Jurgaityte, K, Bahl, A.K, Ali, S, Kotecha, A, Greber, B.J. | Deposit date: | 2023-05-30 | Release date: | 2024-03-20 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (1.7 Å) | Cite: | High-resolution cryo-EM of the human CDK-activating kinase for structure-based drug design. Nat Commun, 15, 2024
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6YGL
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7OK9
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8PEE
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![BU of 8pee by Molmil](/molmil-images/mine/8pee) | ABCB1 L335C mutant (mABCB1) in the inward facing state bound to AAC | Descriptor: | (4S,11S,18S)-4-[[(2,4-dinitrophenyl)disulfanyl]methyl]-11,18-dimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, ATP-dependent translocase ABCB1, ... | Authors: | Parey, K, Januliene, D, Gewering, T, Moeller, A. | Deposit date: | 2023-06-13 | Release date: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Tracing the substrate translocation mechanism in P-glycoprotein. Elife, 12, 2024
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5NLV
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![BU of 5nlv by Molmil](/molmil-images/mine/5nlv) | Brag2 Sec7-PH (390-763) | Descriptor: | IQ motif and SEC7 domain-containing protein 1 | Authors: | Nawrotek, A, Cherfils, J. | Deposit date: | 2017-04-05 | Release date: | 2017-09-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Multiple interactions between an Arf/GEF complex and charged lipids determine activation kinetics on the membrane. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7TOL
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![BU of 7tol by Molmil](/molmil-images/mine/7tol) | X-ray crystal structure of glycerol dibiphytanyl glycerol tetraether - macrocyclic archaeol synthase (GDGT-MAS) from Methanocaldococcus jannaschii with archaeal lipid, 5'deoxyadenosine, and methionine bound | Descriptor: | 3-PHOSPHORYL-[1,2-DI-PHYTANYL]GLYCEROL, 3-[GLYCEROLYLPHOSPHONYL]-[1,2-DI-PHYTANYL]GLYCEROL, 5'-DEOXYADENOSINE, ... | Authors: | Lloyd, C.T, Booker, S.J, Boal, A.K. | Deposit date: | 2022-01-24 | Release date: | 2022-08-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery, structure and mechanism of a tetraether lipid synthase. Nature, 609, 2022
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6TCC
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![BU of 6tcc by Molmil](/molmil-images/mine/6tcc) | Crystal structure of Salmo salar RidA-1 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Ricagno, S, Visentin, C, Di Pisa, F, Digiovanni, S, Oberti, L, Degani, G, Popolo, L, Bartorelli, A. | Deposit date: | 2019-11-05 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Two novel fish paralogs provide insights into the Rid family of imine deaminases active in pre-empting enamine/imine metabolic damage. Sci Rep, 10, 2020
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7S8B
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![BU of 7s8b by Molmil](/molmil-images/mine/7s8b) | Cryo-EM structure of human TRPV6 in complex with channel blocker ruthenium red | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CALCIUM ION, ... | Authors: | Nadezhdin, K.D, Neuberger, A, Sobolevsky, A.I. | Deposit date: | 2021-09-17 | Release date: | 2021-11-17 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (2.43 Å) | Cite: | Structural mechanisms of TRPV6 inhibition by ruthenium red and econazole. Nat Commun, 12, 2021
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8G5E
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![BU of 8g5e by Molmil](/molmil-images/mine/8g5e) | Crystal Structure of SETDB1 Tudor domain in complex with UNC6535 | Descriptor: | Histone-lysine N-methyltransferase SETDB1, N~4~-[6-(dimethylamino)hexyl]-N~2~-[5-(dimethylamino)pentyl]-6,7-dimethoxyquinazoline-2,4-diamine, UNKNOWN ATOM OR ION | Authors: | Beldar, S, Dong, A, Brown, P.J, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | Deposit date: | 2023-02-13 | Release date: | 2023-02-22 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Crystal Structure of SETDB1 Tudor domain in complex with UNC6535 To be published
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8UMB
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4X7C
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6YPX
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![BU of 6ypx by Molmil](/molmil-images/mine/6ypx) | Human histidine triad nucleotide-binding protein 2 (hHINT2) refined to 2.11 A in C2221 space group | Descriptor: | CACODYLATE ION, GLYCEROL, Histidine triad nucleotide-binding protein 2, ... | Authors: | Dolot, R.D, Wlodarczyk, A, Bujacz, G.D, Nawrot, B.C. | Deposit date: | 2020-04-16 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Biochemical, crystallographic and biophysical characterization of histidine triad nucleotide-binding protein 2 with different ligands including a non-hydrolyzable analog of Ap4A. Biochim Biophys Acta Gen Subj, 1865, 2021
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5NNG
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![BU of 5nng by Molmil](/molmil-images/mine/5nng) | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated SRPK1 peptide (K585ac) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, VAG(ALY)YS(ALY)EFFY | Authors: | Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Structural Genomics Consortium (SGC) | Deposit date: | 2017-04-08 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains. Mol. Cell, 73, 2019
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4X8R
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![BU of 4x8r by Molmil](/molmil-images/mine/4x8r) | CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM Rhodobacter sphaeroides (Rsph17029_2138, TARGET EFI-510205) WITH BOUND Glucuronate | Descriptor: | PHOSPHATE ION, TRAP dicarboxylate transporter, DctP subunit, ... | Authors: | Yadava, U, Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-12-10 | Release date: | 2014-12-24 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM Rhodobacter sphaeroides (Rsph17029_2138, TARGET EFI-510205) WITH BOUND Glucuronate To be published
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6YRO
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![BU of 6yro by Molmil](/molmil-images/mine/6yro) | Streptococcus suis SadP mutant - N285D | Descriptor: | GLYCEROL, SODIUM ION, SadP | Authors: | Papageorgiou, A.C, Haataja, S. | Deposit date: | 2020-04-20 | Release date: | 2020-08-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | The binding mechanism of the virulence factor Streptococcus suis adhesin P subtype to globotetraosylceramide is associated with systemic disease. J.Biol.Chem., 295, 2020
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5NLK
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![BU of 5nlk by Molmil](/molmil-images/mine/5nlk) | Crystal structure of CREBBP bromodomain complexd with US13A | Descriptor: | CREB-binding protein, ~{N}-[3-acetamido-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]phenyl]furan-2-carboxamide | Authors: | Zhu, J, Caflisch, A. | Deposit date: | 2017-04-04 | Release date: | 2018-02-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple). ACS Cent Sci, 4, 2018
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8UM7
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7P5E
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![BU of 7p5e by Molmil](/molmil-images/mine/7p5e) | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Davies, T.G, Cleasby, A. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.874 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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8P4J
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![BU of 8p4j by Molmil](/molmil-images/mine/8p4j) | Alpha-1-antitrypsin - Sydney variant (G192C) | Descriptor: | Alpha-1-antitrypsin | Authors: | Kamuda, K, Lomas, D.A, Irving, J.A. | Deposit date: | 2023-05-22 | Release date: | 2024-04-03 | Last modified: | 2024-07-17 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | A novel pathological mutant reveals the role of torsional flexibility in the serpin breach in adoption of an aggregation-prone intermediate. Febs J., 291, 2024
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6GXS
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![BU of 6gxs by Molmil](/molmil-images/mine/6gxs) | Crystal structure of CV39L lectin from Chromobacterium violaceum at 1.8 A resolution | Descriptor: | 1,2-ETHANEDIOL, CV39L lectin, DI(HYDROXYETHYL)ETHER, ... | Authors: | Sykorova, P, Novotna, J, Demo, G, Pompidor, G, Dubska, E, Komarek, J, Fujdiarova, E, Haronikova, L, Varrot, A, Imberty, A, Shilova, N, Bovin, N, Pokorna, M, Wimmerova, M. | Deposit date: | 2018-06-27 | Release date: | 2019-12-04 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Characterization of novel lectins from Burkholderia pseudomallei and Chromobacterium violaceum with seven-bladed beta-propeller fold. Int.J.Biol.Macromol., 152, 2020
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6GY3
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![BU of 6gy3 by Molmil](/molmil-images/mine/6gy3) | Crystal Structure of C. glutamicum AmtR bound to glnA operator DNA | Descriptor: | AmtR protein, DNA (5'-D(*GP*TP*CP*TP*AP*TP*AP*GP*AP*TP*CP*GP*AP*TP*AP*GP*AP*C)-3'), DNA (5'-D(*GP*TP*CP*TP*AP*TP*CP*GP*AP*TP*CP*TP*AP*TP*AP*GP*AP*C)-3') | Authors: | Sevvana, M, Muller, Y.A. | Deposit date: | 2018-06-28 | Release date: | 2019-07-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | The role of DNA flexibility in transcription regulator AmtR-DNA interaction To be published
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7RUA
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![BU of 7rua by Molmil](/molmil-images/mine/7rua) | Metazoan pre-targeting GET complex (cBUGG-out) | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, ATPase GET3, Golgi to ER traffic protein 4 homolog, ... | Authors: | Keszei, A.F.A, Yip, M.C.J, Shao, S. | Deposit date: | 2021-08-16 | Release date: | 2021-12-15 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structural insights into metazoan pretargeting GET complexes. Nat.Struct.Mol.Biol., 28, 2021
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7P5I
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![BU of 7p5i by Molmil](/molmil-images/mine/7p5i) | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Davies, T.G, Cleasby, A. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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8UMA
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![BU of 8uma by Molmil](/molmil-images/mine/8uma) | |
3K2S
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![BU of 3k2s by Molmil](/molmil-images/mine/3k2s) | Solution structure of double super helix model | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, Apolipoprotein A-I, CHOLESTEROL | Authors: | Wu, Z, Gogonea, V, Lee, X, Wagner, M.A, Li, X.-M, Huang, Y, Undurti, A, May, R.P, Haertlein, M, Moulin, M, Gutsche, I, Zaccai, G, Didonato, J.A, Hazen, L.S. | Deposit date: | 2009-09-30 | Release date: | 2010-04-07 | Last modified: | 2024-02-21 | Method: | SOLUTION SCATTERING | Cite: | Double superhelix model of high density lipoprotein. J.Biol.Chem., 284, 2009
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