7T6B
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![BU of 7t6b by Molmil](/molmil-images/mine/7t6b) | Structure of S1PR2-heterotrimeric G13 signaling complex | Descriptor: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Li, X, Chen, H. | Deposit date: | 2021-12-13 | Release date: | 2022-04-06 | Last modified: | 2022-06-29 | Method: | ELECTRON MICROSCOPY (3.19 Å) | Cite: | Structure of S1PR2-heterotrimeric G 13 signaling complex. Sci Adv, 8, 2022
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5ZCH
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![BU of 5zch by Molmil](/molmil-images/mine/5zch) | Crystal structure of OsPP2C50 I267W:OsPYL/RCAR3 with (+)-ABA | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, Abscisic acid receptor PYL3, MAGNESIUM ION, ... | Authors: | Lee, S, Han, S. | Deposit date: | 2018-02-17 | Release date: | 2019-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.474 Å) | Cite: | Comprehensive survey of the VxG Phi L motif of PP2Cs from Oryza sativa reveals the critical role of the fourth position in regulation of ABA responsiveness. Plant Mol.Biol., 101, 2019
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5YU9
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![BU of 5yu9 by Molmil](/molmil-images/mine/5yu9) | Crystal structure of EGFR 696-1022 T790M in complex with Ibrutinib | Descriptor: | 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, CHLORIDE ION, Epidermal growth factor receptor | Authors: | Yan, X.E, Yun, C.H. | Deposit date: | 2017-11-21 | Release date: | 2017-12-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Ibrutinib targets mutant-EGFR kinase with a distinct binding conformation. Oncotarget, 7, 2016
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5YXB
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![BU of 5yxb by Molmil](/molmil-images/mine/5yxb) | A ligand binding to FXR | Descriptor: | 2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate, Bile acid receptor, Peptide from Nuclear receptor coactivator 2 | Authors: | Yi, L, Yong, L. | Deposit date: | 2017-12-04 | Release date: | 2019-03-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | A ligand binding to FXR To Be Published
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5ZYA
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![BU of 5zya by Molmil](/molmil-images/mine/5zya) | SF3b spliceosomal complex bound to E7107 | Descriptor: | PHD finger-like domain-containing protein 5A, POTASSIUM ION, Splicing factor 3B subunit 1, ... | Authors: | Finci, L.I, Larsen, N.A. | Deposit date: | 2018-05-23 | Release date: | 2018-06-20 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.95 Å) | Cite: | The cryo-EM structure of the SF3b spliceosome complex bound to a splicing modulator reveals a pre-mRNA substrate competitive mechanism of action Genes Dev., 32, 2018
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5ZWF
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![BU of 5zwf by Molmil](/molmil-images/mine/5zwf) | Covalent bond formation between histidine of Vitamin D receptor (VDR) and a full agonist having a enone with a beta methyl group via conjugate addition reaction | Descriptor: | (E,7R)-7-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-2-en-4-one, 13-meric peptide from DRIP205 NR2 BOX peptide, Vitamin D3 receptor | Authors: | Yoshizawa, M, Itoh, T, Anami, Y, Kato, A, Yoshimoto, N, Yamamoto, K. | Deposit date: | 2018-05-15 | Release date: | 2018-07-18 | Last modified: | 2018-08-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of the Histidine Residue in Vitamin D Receptor That Covalently Binds to Electrophilic Ligands J. Med. Chem., 61, 2018
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7R2E
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![BU of 7r2e by Molmil](/molmil-images/mine/7r2e) | Structure of human Senp7 with SUMO2 | Descriptor: | Sentrin-specific protease 7, Small ubiquitin-related modifier 3, prop-2-en-1-amine | Authors: | Reverter, D, Li, Y. | Deposit date: | 2022-02-04 | Release date: | 2022-12-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Structural Basis for the SUMO2 Isoform Specificity of SENP7. J.Mol.Biol., 434, 2022
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7R7P
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![BU of 7r7p by Molmil](/molmil-images/mine/7r7p) | Immature HIV-1 CACTD-SP1 lattice with Bevirimat (BVM) and Inositol hexakisphosphate (IP6) | Descriptor: | 3alpha-[(3-carboxy-3-methylbutanoyl)oxy]-8alpha,9beta,10alpha,13alpha,17alpha,19beta-lup-20(29)-en-28-oic acid, Gag polyprotein, INOSITOL HEXAKISPHOSPHATE | Authors: | Sarkar, S, Zadrozny, K.K, Zadorozhnyi, R, Russell, R.W, Quinn, C.M, Kleinpeter, A, Ablan, S, Meshkin, H, Perilla, J.R, Ganser-Pornillos, B.K, Pornillos, O, Freed, E.O, Gronenborn, A.M, Polenova, T. | Deposit date: | 2021-06-25 | Release date: | 2023-02-15 | Last modified: | 2024-05-15 | Method: | SOLID-STATE NMR | Cite: | Structural basis of HIV-1 maturation inhibitor binding and activity. Nat Commun, 14, 2023
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5I1Q
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![BU of 5i1q by Molmil](/molmil-images/mine/5i1q) | Second bromodomain of TAF1 bound to a pyrrolopyridone compound | Descriptor: | 3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide, Transcription initiation factor TFIID subunit 1 | Authors: | Tang, Y, Poy, F, Bellon, S.F. | Deposit date: | 2016-01-09 | Release date: | 2016-06-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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6BK3
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![BU of 6bk3 by Molmil](/molmil-images/mine/6bk3) | Crystal structure of Os79 from O. sativa in complex with UDP and deoxynivalenol-3-glucoside (glucose moitey not resolved) | Descriptor: | (3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one, UDP-glycosyltransferase 79, URIDINE-5'-DIPHOSPHATE | Authors: | Wetterhorn, K, Gabardi, K, Rayment, I. | Deposit date: | 2017-11-07 | Release date: | 2017-11-29 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Determinants and Expansion of Specificity in a Trichothecene UDP-Glucosyltransferase from Oryza sativa. Biochemistry, 56, 2017
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7SNU
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![BU of 7snu by Molmil](/molmil-images/mine/7snu) | Crystal structure of ShHTL7 from Striga hermonthica in complex with strigolactone antagonist RG6 | Descriptor: | 2-{(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol, ACETATE ION, GLYCEROL, ... | Authors: | Arellano-Saab, A, Stogios, P.J, Skarina, T, Yim, V, Savchenko, A, McCourt, P. | Deposit date: | 2021-10-28 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | A novel strigolactone receptor antagonist provides insights into the structural inhibition, conditioning, and germination of the crop parasite Striga. J.Biol.Chem., 298, 2022
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5GWO
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![BU of 5gwo by Molmil](/molmil-images/mine/5gwo) | Crystal structure of RCAR3:PP2C S265F/I267M with (+)-ABA | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, ABA receptor RCAR3, MAGNESIUM ION, ... | Authors: | Han, S, Lee, S. | Deposit date: | 2016-09-12 | Release date: | 2017-09-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.816 Å) | Cite: | Modulation of ABA Signaling by Altering VxG Phi L Motif of PP2Cs in Oryza sativa. Mol Plant, 10, 2017
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5ZWE
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![BU of 5zwe by Molmil](/molmil-images/mine/5zwe) | Covalent bond formation between histidine of Vitamin D receptor (VDR) and a full agonist having a vinyl ketone group via conjugate addition reaction | Descriptor: | (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hept-1-en-3-one, 13-meric peptide from DRIP205 NR2 BOX peptide, Vitamin D3 receptor | Authors: | Yoshizawa, M, Itoh, T, Anami, Y, Kato, A, Yoshimoto, N, Yamamoto, K. | Deposit date: | 2018-05-15 | Release date: | 2018-07-18 | Last modified: | 2018-08-08 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Identification of the Histidine Residue in Vitamin D Receptor That Covalently Binds to Electrophilic Ligands J. Med. Chem., 61, 2018
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5ZPU
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![BU of 5zpu by Molmil](/molmil-images/mine/5zpu) | LFS829 in complex with CRM1-Ran-RanBP1 | Descriptor: | (Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol, CHLORIDE ION, Exportin-1,Exportin-1, ... | Authors: | Sun, Q, Lei, Y. | Deposit date: | 2018-04-16 | Release date: | 2019-04-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | To be published To Be Published
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6BI8
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![BU of 6bi8 by Molmil](/molmil-images/mine/6bi8) | |
6PR6
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![BU of 6pr6 by Molmil](/molmil-images/mine/6pr6) | S. aureus dihydrofolate reductase co-crystallized with para-tolyl-dihydropthalazine inhibitor and NADP(H) | Descriptor: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(4-methylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Bourne, C.R, Thomas, L.M. | Deposit date: | 2019-07-10 | Release date: | 2020-06-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Eur.J.Med.Chem., 200, 2020
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6PR8
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![BU of 6pr8 by Molmil](/molmil-images/mine/6pr8) | S. aureus dihydrofoate reductase co-crystallized with 3,5-dimethylphenyl-dihydropthalazine inhibitor and NADP(H) | Descriptor: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,5-dimethylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Bourne, C.R, Thomas, L.M. | Deposit date: | 2019-07-10 | Release date: | 2020-06-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Eur.J.Med.Chem., 200, 2020
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6PR7
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![BU of 6pr7 by Molmil](/molmil-images/mine/6pr7) | S. aureus dihydrofolate reductase co-crystallized with benzyl-dihydropthalazine inhibitor and NADP(H) | Descriptor: | (2E)-1-[(1S)-1-benzylphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Bourne, C.R, Thomas, L.M. | Deposit date: | 2019-07-10 | Release date: | 2020-06-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Eur.J.Med.Chem., 200, 2020
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6PR9
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![BU of 6pr9 by Molmil](/molmil-images/mine/6pr9) | S. aureus dihydrofolate reductase co-crystallized with 1-ethylpropyl-dihydropthalazine inhibitor and NADP(H) | Descriptor: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(pentan-3-yl)-3,4-dihydrophthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Bourne, C.R, Thomas, L.M. | Deposit date: | 2019-07-10 | Release date: | 2020-06-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Eur.J.Med.Chem., 200, 2020
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6PUK
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![BU of 6puk by Molmil](/molmil-images/mine/6puk) | Structure of human MAIT A-F7 TCR in complex with human MR1-JYM72 | Descriptor: | 1,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-D-ribo-hexitol, ACETATE ION, Beta-2-microglobulin, ... | Authors: | Awad, W, Keller, A.N, Rossjohn, J. | Deposit date: | 2019-07-18 | Release date: | 2020-02-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | The molecular basis underpinning the potency and specificity of MAIT cell antigens. Nat.Immunol., 21, 2020
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6PZ4
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![BU of 6pz4 by Molmil](/molmil-images/mine/6pz4) | co-crystal structure of BACE with inhibitor AM-6494 | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | Huang, X. | Deposit date: | 2019-07-31 | Release date: | 2019-10-23 | Last modified: | 2020-03-25 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of AM-6494: A Potent and Orally Efficacious beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitor with in Vivo Selectivity over BACE2. J.Med.Chem., 63, 2020
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6QA7
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![BU of 6qa7 by Molmil](/molmil-images/mine/6qa7) | Glycogen Phosphorylase b in complex with 29 | Descriptor: | (5~{S},7~{R},8~{S},9~{S},10~{R})-7-(hydroxymethyl)-2-naphthalen-1-yl-8,9,10-tris(oxidanyl)-6-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one, Glycogen phosphorylase, muscle form, ... | Authors: | Kyriakis, E, Stravodimos, G.A, Skamnaki, V.T, Leonidas, D.D. | Deposit date: | 2018-12-18 | Release date: | 2019-06-26 | Last modified: | 2019-07-24 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Glucopyranosylidene-spiro-imidazolinones, a New Ring System: Synthesis and Evaluation as Glycogen Phosphorylase Inhibitors by Enzyme Kinetics and X-ray Crystallography. J.Med.Chem., 62, 2019
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6QA6
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![BU of 6qa6 by Molmil](/molmil-images/mine/6qa6) | Glycogen Phosphorylase b in complex with 30 | Descriptor: | (5~{S},7~{R},8~{S},9~{S},10~{R})-7-(hydroxymethyl)-2-naphthalen-2-yl-8,9,10-tris(oxidanyl)-6-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one, DIMETHYL SULFOXIDE, Glycogen phosphorylase, ... | Authors: | Kyriakis, E, Stravodimos, G.A, Skamnaki, V.T, Leonidas, D.D. | Deposit date: | 2018-12-18 | Release date: | 2019-06-26 | Last modified: | 2019-07-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Glucopyranosylidene-spiro-imidazolinones, a New Ring System: Synthesis and Evaluation as Glycogen Phosphorylase Inhibitors by Enzyme Kinetics and X-ray Crystallography. J.Med.Chem., 62, 2019
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6PWL
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![BU of 6pwl by Molmil](/molmil-images/mine/6pwl) | ADC-7 in complex with boronic acid transition state inhibitor LP06 | Descriptor: | (7Z)-7-(2-amino-1,3-thiazol-4-yl)-1,1,3-trihydroxy-10,10-dimethyl-1,6-dioxo-2,9-dioxa-5,8-diaza-1lambda~5~-phospha-3-boraundec-7-en-11-oic acid, Beta-lactamase, GLYCINE | Authors: | Curtis, B.C, Powers, R.A, Wallar, B.J. | Deposit date: | 2019-07-23 | Release date: | 2020-10-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Structural Insights into Inhibition of the Acinetobacter-Derived Cephalosporinase ADC-7 by Ceftazidime and Its Boronic Acid Transition State Analog. Antimicrob.Agents Chemother., 64, 2020
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6PUH
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![BU of 6puh by Molmil](/molmil-images/mine/6puh) | Structure of human MAIT A-F7 TCR in complex with human MR1-Ribityl-less | Descriptor: | 6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione, Beta-2-microglobulin, Human TCR alpha chain, ... | Authors: | Awad, W, Keller, A.N, Rossjohn, J. | Deposit date: | 2019-07-18 | Release date: | 2020-02-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | The molecular basis underpinning the potency and specificity of MAIT cell antigens. Nat.Immunol., 21, 2020
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