6PRZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6prz by Molmil](/molmil-images/mine/6prz) | XFEL beta2 AR structure by ligand exchange from Alprenolol to Alprenolol. | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol, CHOLESTEROL, ... | Authors: | Ishchenko, A, Stauch, B, Han, G.W, Batyuk, A, Shiriaeva, A, Li, C, Zatsepin, N.A, Weierstall, U, Liu, W, Nango, E, Nakane, T, Tanaka, R, Tono, K, Joti, Y, Iwata, S, Moraes, I, Gati, C, Cherezov, C. | Deposit date: | 2019-07-12 | Release date: | 2019-11-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Toward G protein-coupled receptor structure-based drug design using X-ray lasers. Iucrj, 6, 2019
|
|
6P78
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6p78 by Molmil](/molmil-images/mine/6p78) | queuine lyase from Clostridium spiroforme bound to SAM and queuine | Descriptor: | 2-amino-5-({[(1S,4S,5S)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, IRON/SULFUR CLUSTER, Queuine lyase, ... | Authors: | Almo, S.C, Grove, T.L. | Deposit date: | 2019-06-05 | Release date: | 2019-09-18 | Last modified: | 2019-12-18 | Method: | X-RAY DIFFRACTION (1.726 Å) | Cite: | Discovery of novel bacterial queuine salvage enzymes and pathways in human pathogens. Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
5J14
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j14 by Molmil](/molmil-images/mine/5j14) | Crystal structure of endoglycoceramidase I from Rhodococ-cus equi in complex with GM3 | Descriptor: | N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)STEARAMIDE, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose, Putative secreted endoglycosylceramidase, ... | Authors: | Chen, L. | Deposit date: | 2016-03-28 | Release date: | 2016-04-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.915 Å) | Cite: | Structural Insights into the Broad Substrate Specificity of a Novel Endoglycoceramidase I Belonging to a New Subfamily of GH5 Glycosidases J. Biol. Chem., 292, 2017
|
|
5YL2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5yl2 by Molmil](/molmil-images/mine/5yl2) | Crystal structure of T2R-TTL-Y28 complex | Descriptor: | (E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Yang, J.H, Yang, T, Wen, J.L, Chen, L.J. | Deposit date: | 2017-10-16 | Release date: | 2018-04-18 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | The compound millepachine and its derivatives inhibit tubulin polymerization by irreversibly binding to the colchicine-binding site in beta-tubulin. J. Biol. Chem., 2018
|
|
6J8E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6j8e by Molmil](/molmil-images/mine/6j8e) | Human Nav1.2-beta2-KIIIA ternary complex | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Pan, X, Li, Z, Huang, X, Huang, G, Yan, N. | Deposit date: | 2019-01-18 | Release date: | 2019-02-27 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Molecular basis for pore blockade of human Na+channel Nav1.2 by the mu-conotoxin KIIIA. Science, 363, 2019
|
|
6P25
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6p25 by Molmil](/molmil-images/mine/6p25) | Structure of S. cerevisiae protein O-mannosyltransferase Pmt1-Pmt2 complex bound to the sugar donor and a peptide acceptor | Descriptor: | (3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-en-1-yl dihydrogen phosphate, 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Bai, L, Li, H. | Deposit date: | 2019-05-21 | Release date: | 2019-07-10 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structure of the eukaryotic protein O-mannosyltransferase Pmt1-Pmt2 complex. Nat.Struct.Mol.Biol., 26, 2019
|
|
6PCH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pch by Molmil](/molmil-images/mine/6pch) | E. coli 50S ribosome bound to compound 21 | Descriptor: | (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone, 23S ribosomal RNA, 50S ribosomal protein L13, ... | Authors: | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | Deposit date: | 2019-06-17 | Release date: | 2020-06-17 | Last modified: | 2020-10-07 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Synthetic group A streptogramin antibiotics that overcome Vat resistance. Nature, 586, 2020
|
|
3RND
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rnd by Molmil](/molmil-images/mine/3rnd) | |
3S0O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3s0o by Molmil](/molmil-images/mine/3s0o) | CDK2 in complex with inhibitor RC-1-138 | Descriptor: | Cyclin-dependent kinase 2, [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-2-yl)methanone | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-05-13 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
|
|
3RXW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rxw by Molmil](/molmil-images/mine/3rxw) | KPC-2 carbapenemase in complex with PSR3-226 | Descriptor: | (2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanoic acid, CITRIC ACID, Carbepenem-hydrolyzing beta-lactamase KPC | Authors: | Ke, W, van den Akker, F. | Deposit date: | 2011-05-10 | Release date: | 2012-03-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Crystal structures of KPC-2 {beta}-lactamase in complex with 3-nitrophenyl boronic acid and the penam sulfone PSR-3-226. Antimicrob.Agents Chemother., 56, 2012
|
|
6P8T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6p8t by Molmil](/molmil-images/mine/6p8t) | Acinetobacter baumannii tRNA synthetase in complex with compound 1 | Descriptor: | MAGNESIUM ION, N-benzyl-2-(cyclohex-1-en-1-yl)ethan-1-amine, Phenylalanine--tRNA ligase alpha subunit, ... | Authors: | Kahne, D, Baidin, V, Owens, T.W. | Deposit date: | 2019-06-07 | Release date: | 2020-11-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Simple Secondary Amines Inhibit Growth of Gram-Negative Bacteria through Highly Selective Binding to Phenylalanyl-tRNA Synthetase. J.Am.Chem.Soc., 143, 2021
|
|
3RV9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rv9 by Molmil](/molmil-images/mine/3rv9) | Structure of a M. tuberculosis Salicylate Synthase, MbtI, in Complex with an Inhibitor with Ethyl R-Group | Descriptor: | 3-{[(1Z)-1-carboxybut-1-en-1-yl]oxy}-2-hydroxybenzoic acid, Isochorismate synthase/isochorismate-pyruvate lyase mbtI | Authors: | Chi, G, Bulloch, E.M.M, Manos-Turvey, A, Payne, R.J, Lott, J.S, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2011-05-06 | Release date: | 2012-05-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Implications of binding mode and active site flexibility for inhibitor potency against the salicylate synthase from Mycobacterium tuberculosis Biochemistry, 51, 2012
|
|
6HOR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hor by Molmil](/molmil-images/mine/6hor) | Human protein kinase CK2 alpha in complex with feruloylmethane | Descriptor: | (~{E})-4-(3-methoxy-4-oxidanyl-phenyl)but-3-en-2-one, 1,2-ETHANEDIOL, Casein kinase II subunit alpha, ... | Authors: | Battistutta, R, Lolli, G. | Deposit date: | 2018-09-18 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Biochemical and cellular mechanism of protein kinase CK2 inhibition by deceptive curcumin. Febs J., 287, 2020
|
|
3S1F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3s1f by Molmil](/molmil-images/mine/3s1f) | Asp169Glu mutant of maize cytokinin oxidase/dehydrogenase complexed with N6-isopentenyladenine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cytokinin dehydrogenase 1, ... | Authors: | Kopecny, D, Briozzo, P, Morera, S. | Deposit date: | 2011-05-15 | Release date: | 2012-05-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Kinetic and structural investigation of the cytokinin oxidase/dehydrogenase active site. Febs J., 283, 2016
|
|
6IX9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ix9 by Molmil](/molmil-images/mine/6ix9) | The structure of LepI C52A in complex with SAM and leporin C | Descriptor: | (6R,6aS,10S,10aR)-10-methyl-4-phenyl-6-[(1E)-prop-1-en-1-yl]-2,6,6a,7,8,9,10,10a-octahydro-1H-[2]benzopyrano[4,3-c]pyridin-1-one, CHLORIDE ION, GLYCEROL, ... | Authors: | Cai, Y, Ohashi, M, Hai, Y, Tang, Y, Zhou, J. | Deposit date: | 2018-12-09 | Release date: | 2019-07-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.776 Å) | Cite: | Structural basis for stereoselective dehydration and hydrogen-bonding catalysis by the SAM-dependent pericyclase LepI. Nat.Chem., 11, 2019
|
|
3S00
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3s00 by Molmil](/molmil-images/mine/3s00) | CDK2 in complex with inhibitor L4-14 | Descriptor: | Cyclin-dependent kinase 2, [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](5-chlorothiophen-2-yl)methanone | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-05-12 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
|
|
6J06
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6j06 by Molmil](/molmil-images/mine/6j06) | Crystal structure of intracellular B30.2 domain of BTN3A1 in complex with HMBPP-08 | Descriptor: | (2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate, Butyrophilin subfamily 3 member A1, CALCIUM ION, ... | Authors: | Yang, Y.Y, Liu, W.D, Cai, N.N, Chen, C.C, Guo, R.T, Zhang, Y.H. | Deposit date: | 2018-12-21 | Release date: | 2019-04-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | A Structural Change in Butyrophilin upon Phosphoantigen Binding Underlies Phosphoantigen-Mediated V gamma 9V delta 2 T Cell Activation. Immunity, 50, 2019
|
|
6PDC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pdc by Molmil](/molmil-images/mine/6pdc) | Crystal structure of MYST acetyltransferase domain in complex with inhibitor 42 | Descriptor: | 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(prop-2-en-1-yl)oxy]benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ... | Authors: | Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B. | Deposit date: | 2019-06-18 | Release date: | 2020-04-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents. J.Med.Chem., 63, 2020
|
|
3S1D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3s1d by Molmil](/molmil-images/mine/3s1d) | Glu381Ser mutant of maize cytokinin oxidase/dehydrogenase complexed with N6-isopentenyladenosine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cytokinin dehydrogenase 1, DI(HYDROXYETHYL)ETHER, ... | Authors: | Kopecny, D, Briozzo, P, Morera, S. | Deposit date: | 2011-05-15 | Release date: | 2012-05-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Kinetic and structural investigation of the cytokinin oxidase/dehydrogenase active site. Febs J., 283, 2016
|
|
5YLS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5yls by Molmil](/molmil-images/mine/5yls) | Crystal structure of T2R-TTL-Y50 complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, E-3-(3-azanyl-4-methoxy-phenyl)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one, ... | Authors: | Yang, J.H, Chen, L.J. | Deposit date: | 2017-10-18 | Release date: | 2018-04-11 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The compound millepachine and its derivatives inhibit tubulin polymerization by irreversibly binding to the colchicine-binding site in beta-tubulin. J. Biol. Chem., 293, 2018
|
|
5W7S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5w7s by Molmil](/molmil-images/mine/5w7s) | Crystal structure of OxaC in complex with sinefungin and meleagrin | Descriptor: | (3E,7aR,12aS)-6-hydroxy-3-[(1H-imidazol-4-yl)methylidene]-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione, OxaC, SINEFUNGIN | Authors: | Newmister, S.A, Romminger, S, Schmidt, J.J, Williams, R.M, Smith, J.L, Berlinck, R.G.S, Sherman, D.H. | Deposit date: | 2017-06-20 | Release date: | 2018-06-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.948 Å) | Cite: | Unveiling sequential late-stage methyltransferase reactions in the meleagrin/oxaline biosynthetic pathway. Org. Biomol. Chem., 16, 2018
|
|
5W8T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5w8t by Molmil](/molmil-images/mine/5w8t) | Crystal structure of MERS-CoV papain-like protease in complex with the C-terminal domain of human ISG15 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ORF1ab, Ubiquitin-like protein ISG15, ... | Authors: | Daczkowski, C.M, Goodwin, O.Y, Dzimianski, J.V, Farhat, J.J, Pegan, S.D. | Deposit date: | 2017-06-22 | Release date: | 2017-09-27 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (2.758 Å) | Cite: | Structurally Guided Removal of DeISGylase Biochemical Activity from Papain-Like Protease Originating from Middle East Respiratory Syndrome Coronavirus. J. Virol., 91, 2017
|
|
3SDD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3sdd by Molmil](/molmil-images/mine/3sdd) | |
5JO2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jo2 by Molmil](/molmil-images/mine/5jo2) | Crystal structure of abscisic acid-bound abscisic acid receptor PYL3 in complex with type 2C protein phosphatase HAB1 | 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: | Weng, J.K, Noel, J.P. | Deposit date: | 2016-05-01 | Release date: | 2016-09-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Co-evolution of Hormone Metabolism and Signaling Networks Expands Plant Adaptive Plasticity. Cell, 166, 2016
|
|
5J7Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j7z by Molmil](/molmil-images/mine/5j7z) | Crystal structure of endoglycoceramidase I from Rhodococ-cus equi in complex with GM1 | Descriptor: | N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)STEARAMIDE, Putative secreted endoglycosylceramidase, SODIUM ION, ... | Authors: | Chen, L. | Deposit date: | 2016-04-07 | Release date: | 2016-04-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural Insights into the Broad Substrate Specificity of a Novel Endoglycoceramidase I Belonging to a New Subfamily of GH5 Glycosidases. J. Biol. Chem., 292, 2017
|
|