8D4Z
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![BU of 8d4z by Molmil](/molmil-images/mine/8d4z) | Crystal structure of USP7 in complex with allosteric inhibitor FX1-3763 | Descriptor: | 1-({(7M)-7-[1-(azetidin-3-yl)-6-chloro-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione, GLYCEROL, Ubiquitin carboxyl-terminal hydrolase 7 | Authors: | Bell, J.A. | Deposit date: | 2022-06-03 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Novel USP7 inhibitors demonstrate potent anti-cancer activity in models of AML, synergy with BCL2 inhibition, and a differentiated mechanism of action To Be Published
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7TUZ
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![BU of 7tuz by Molmil](/molmil-images/mine/7tuz) | Cryo-EM structure of 7alpha,25-dihydroxycholesterol-bound EBI2/GPR183 in complex with Gi protein | Descriptor: | (2S,4aS,4bS,7R,8S,8aS,9R,10aR)-7-[(2R,3R)-7-hydroxy-3,7-dimethyloctan-2-yl]-4a,7,8-trimethyltetradecahydrophenanthrene-2,9-diol, G-protein coupled receptor 183, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Chen, H, Hung, W, Li, X. | Deposit date: | 2022-02-03 | Release date: | 2022-04-13 | Last modified: | 2022-07-20 | Method: | ELECTRON MICROSCOPY (3.12 Å) | Cite: | Structures of oxysterol sensor EBI2/GPR183, a key regulator of the immune response. Structure, 30, 2022
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7NRY
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![BU of 7nry by Molmil](/molmil-images/mine/7nry) | Re-refinement of MAPKAP kinase-2/inhibitor complex 3fyj | Descriptor: | (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one, CHLORIDE ION, MALONIC ACID, ... | Authors: | Croll, T.I, Read, R.J. | Deposit date: | 2021-03-04 | Release date: | 2022-02-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Adaptive Cartesian and torsional restraints for interactive model rebuilding. Acta Crystallogr D Struct Biol, 77, 2021
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6BY4
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![BU of 6by4 by Molmil](/molmil-images/mine/6by4) | Single-State 14-mer UUCG Tetraloop calculated from Exact NOEs | Descriptor: | RNA (5'-R(P*GP*GP*CP*AP*CP*UP*UP*CP*GP*GP*UP*GP*CP*C)-3') | Authors: | Nichols, P.J, Henen, M.A, Born, A, Strotz, D, Guntert, P, Vogeli, B. | Deposit date: | 2017-12-19 | Release date: | 2018-06-13 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | High-resolution small RNA structures from exact nuclear Overhauser enhancement measurements without additional restraints. Commun Biol, 1, 2018
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7BYN
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![BU of 7byn by Molmil](/molmil-images/mine/7byn) | Cryo-EM structure of human KCNQ4 with linopirdine | Descriptor: | 1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one, Calmodulin-3, Green fluorescent protein,Potassium voltage-gated channel subfamily KQT member 4, ... | Authors: | Shen, H, Li, T, Yue, Z. | Deposit date: | 2020-04-23 | Release date: | 2020-12-02 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural Basis for the Modulation of Human KCNQ4 by Small-Molecule Drugs. Mol.Cell, 81, 2021
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6BY5
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![BU of 6by5 by Molmil](/molmil-images/mine/6by5) | Two-State 14-mer UUCG Tetraloop calculated from Exact NOEs (State one: Conformers 1-5, State Two: Conformers 6-10) | Descriptor: | RNA (5'-R(P*GP*GP*CP*AP*CP*UP*UP*CP*GP*GP*UP*GP*CP*C)-3') | Authors: | Nichols, P.J, Henen, M.A, Born, A, Strotz, D, Guntert, P, Vogeli, B. | Deposit date: | 2017-12-19 | Release date: | 2018-06-13 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | High-resolution small RNA structures from exact nuclear Overhauser enhancement measurements without additional restraints. Commun Biol, 1, 2018
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7ODJ
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![BU of 7odj by Molmil](/molmil-images/mine/7odj) | Exo-mannosidase from Cellvibrio mixtus bound to N-alkyl mannocyclophellitol aziridine | Descriptor: | (1R,2S,3R,4S,5R,6R)-5-(8-azidooctylamino)-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, ACETATE ION, Man5A, ... | Authors: | McGregor, N.G.S, Davies, G.J. | Deposit date: | 2021-04-29 | Release date: | 2022-02-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Synthesis of broad-specificity activity-based probes for exo -beta-mannosidases. Org.Biomol.Chem., 20, 2022
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7BLO
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![BU of 7blo by Molmil](/molmil-images/mine/7blo) | VPS26 dimer region of metazoan membrane-assembled retromer:SNX3 complex modelled with human proteins | Descriptor: | 2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5-(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL BUTANOATE, C-term (residues 493-54) of Wls (fitted sequence corresponds to hDMT1-II), Sorting nexin-3, ... | Authors: | Leneva, N, Kovtun, O, Morado, D.R, Briggs, J.A.G, Owen, D.J. | Deposit date: | 2021-01-18 | Release date: | 2021-03-03 | Last modified: | 2021-04-07 | Method: | ELECTRON MICROSCOPY (9.5 Å) | Cite: | Architecture and mechanism of metazoan retromer:SNX3 tubular coat assembly. Sci Adv, 7, 2021
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5MHE
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![BU of 5mhe by Molmil](/molmil-images/mine/5mhe) | |
4GUK
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![BU of 4guk by Molmil](/molmil-images/mine/4guk) | New crystal form structure of human NCS1 | Descriptor: | (2S,4R,6R,6AS)-4-(2-AMINO-6-OXO-1,6-DIHYDROPURIN-9-YL)-6-(HYDROXYMETHYL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-2-YLPHOSPHONI C ACID, 1,2-ETHANEDIOL, 3,6,9,12,15-PENTAOXAHEPTADECANE, ... | Authors: | Fan, C, Lolis, E. | Deposit date: | 2012-08-29 | Release date: | 2013-12-25 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | new crystal form structure of human NCS1 To be Published
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7YPY
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![BU of 7ypy by Molmil](/molmil-images/mine/7ypy) | Bovine heart cytochrome c oxidase in fully oxidized state at 1.5 angstrom resolution | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Shimada, A, Tsukihara, T. | Deposit date: | 2022-08-05 | Release date: | 2022-09-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The Mg2+-containing water cluster of mammalian cytochrome c oxidase collects four pumping proton equivalents in each catalytic cycle. J. Biol. Chem., 291, 2016
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7BLQ
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![BU of 7blq by Molmil](/molmil-images/mine/7blq) | Vps26 dimer region of the fungal membrane-assembled retromer:Grd19 complex. | Descriptor: | 2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5-(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL BUTANOATE, Sorting nexin-3, The C-terminal portion of Kex2 cargo, ... | Authors: | Leneva, N, Kovtun, O, Morado, D.R, Briggs, J.A.G, Owen, D.J. | Deposit date: | 2021-01-18 | Release date: | 2021-03-03 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (9.2 Å) | Cite: | Architecture and mechanism of metazoan retromer:SNX3 tubular coat assembly. Sci Adv, 7, 2021
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7B9Y
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![BU of 7b9y by Molmil](/molmil-images/mine/7b9y) | Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 64a | Descriptor: | 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,24(28),25-hexaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F. | Deposit date: | 2020-12-15 | Release date: | 2021-03-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors. J.Med.Chem., 64, 2021
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7BA0
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![BU of 7ba0 by Molmil](/molmil-images/mine/7ba0) | Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 63 | Descriptor: | 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,28-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.2.2.113,17.04,9]nonacosa-1(26),13(29),14,16,24,27-hexaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F. | Deposit date: | 2020-12-15 | Release date: | 2021-03-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors. J.Med.Chem., 64, 2021
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5JNA
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![BU of 5jna by Molmil](/molmil-images/mine/5jna) | Crystal structure for the complex of human carbonic anhydrase IV and topiramate | Descriptor: | ACETATE ION, Carbonic anhydrase 4, GLYCEROL, ... | Authors: | Chen, Z, Waheed, A, Di Cera, E, Sly, W.S. | Deposit date: | 2016-04-29 | Release date: | 2017-05-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV. Eur. Biophys. J., 47, 2018
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7B9Z
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![BU of 7b9z by Molmil](/molmil-images/mine/7b9z) | Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 35-(E) | Descriptor: | 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,20,24(28),25-heptaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5, isothiocyanate | Authors: | Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F. | Deposit date: | 2020-12-15 | Release date: | 2021-03-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors. J.Med.Chem., 64, 2021
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3G34
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![BU of 3g34 by Molmil](/molmil-images/mine/3g34) | CTX-M-9 class A beta-lactamase complexed with compound 11 (1CE) | Descriptor: | 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, Beta-lactamase CTX-M-9a, DIMETHYL SULFOXIDE, ... | Authors: | Chen, Y, Shoichet, B.K. | Deposit date: | 2009-02-01 | Release date: | 2009-03-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Molecular docking and ligand specificity in fragment-based inhibitor discovery Nat.Chem.Biol., 5, 2009
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6YUL
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![BU of 6yul by Molmil](/molmil-images/mine/6yul) | CK2 alpha bound to Macrocycle | Descriptor: | 7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid, Casein kinase II subunit alpha, SULFATE ION | Authors: | Kraemer, A, Hanke, T, Kurz, C, Celik, I, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-27 | Release date: | 2020-07-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Optimization of pyrazolo[1,5-a]pyrimidines lead to the identification of a highly selective casein kinase 2 inhibitor. Eur.J.Med.Chem., 208, 2020
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5K5E
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![BU of 5k5e by Molmil](/molmil-images/mine/5k5e) | Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | De la Mora, E, Dighe, S.N, Deora, G.S, Ross, B.P, Nachon, F, Brazzolotto, X. | Deposit date: | 2016-05-23 | Release date: | 2016-07-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening. J.Med.Chem., 59, 2016
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4CAV
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![BU of 4cav by Molmil](/molmil-images/mine/4cav) | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a benzofuran ligand R0-09-4879 | Descriptor: | 3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine, CHLORIDE ION, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, ... | Authors: | Robinson, D.A, Fang, W, Raimi, O.G, Blair, D.E, Harrison, J, Ruda, G.F, Lockhart, D.E.A, Torrie, L.S, Wyatt, P.G, Gilbert, I.H, Van Aalten, D.M.F. | Deposit date: | 2013-10-09 | Release date: | 2014-09-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | N-Myristoyltransferase is a Cell Wall Target in Aspergillus Fumigatus. Acs Chem.Biol., 10, 2015
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5JOG
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![BU of 5jog by Molmil](/molmil-images/mine/5jog) | CRYSTAL STRUCTURE OF CSN5(2-257) IN COMPLEX WITH CNS5i-3 | Descriptor: | 3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide, COP9 signalosome complex subunit 5, ZINC ION | Authors: | Renatus, M, Wiesmann, C. | Deposit date: | 2016-05-02 | Release date: | 2016-11-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Targeted inhibition of the COP9 signalosome for treatment of cancer. Nat Commun, 7, 2016
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5N87
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![BU of 5n87 by Molmil](/molmil-images/mine/5n87) | TTK kinase domain in complex with NTRC 0066-0 | Descriptor: | 2,5,8,11-TETRAOXATRIDECANE, Dual specificity protein kinase TTK, SODIUM ION, ... | Authors: | Uitdehaag, J, Willemsen-Seegers, N, Sterrenburg, J.G, de Man, J, Buijsman, R.C, Zaman, G.J.R. | Deposit date: | 2017-02-23 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity. J. Mol. Biol., 429, 2017
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3SPW
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![BU of 3spw by Molmil](/molmil-images/mine/3spw) | Structure of Osh4p/Kes1p in complex with phosphatidylinositol 4-phosphate | Descriptor: | (2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, Protein KES1 | Authors: | Delfosse, V, de Saint-Jean, M, Douguet, D, Antonny, B, Drin, G, Bourguet, W. | Deposit date: | 2011-07-04 | Release date: | 2011-11-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Osh4p exchanges sterols for phosphatidylinositol 4-phosphate between lipid bilayers. J.Cell Biol., 195, 2011
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3O5A
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![BU of 3o5a by Molmil](/molmil-images/mine/3o5a) | Crystal Structure of partially reduced Periplasmic Nitrate Reductase from Cupriavidus necator using Ionic Liquids | Descriptor: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, CHLORIDE ION, DIOXOTHIOMOLYBDENUM(VI) ION, ... | Authors: | Coelho, C, Trincao, J, Romao, M.J. | Deposit date: | 2010-07-28 | Release date: | 2011-04-06 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | The crystal structure of Cupriavidus necator nitrate reductase in oxidized and partially reduced states J.Mol.Biol., 408, 2011
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8AHQ
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![BU of 8ahq by Molmil](/molmil-images/mine/8ahq) | VirD/holo-ACP5b of Streptomyces virginiae complex | Descriptor: | 1,2-ETHANEDIOL, 4'-PHOSPHOPANTETHEINE, CHLORIDE ION, ... | Authors: | Collin, S, Gruez, A. | Deposit date: | 2022-07-22 | Release date: | 2023-03-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Decrypting the programming of beta-methylation in virginiamycin M biosynthesis. Nat Commun, 14, 2023
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