6Z4Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6z4y by Molmil](/molmil-images/mine/6z4y) | Crystal structure of Aurora A (STK6) in complex with macrocycle ODS2003208 | Descriptor: | 1,2-ETHANEDIOL, 6-(2-methoxyethoxy)-11-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one, Aurora kinase A, ... | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-05-26 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Crystal structure of Aurora A (STK6) in complex with macrocycle ODS2003208 To Be Published
|
|
6Z56
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6z56 by Molmil](/molmil-images/mine/6z56) | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003208 | Descriptor: | 6-(2-methoxyethoxy)-11-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one, DIMETHYL SULFOXIDE, Serine/threonine-protein kinase haspin | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-05-26 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003208 To Be Published
|
|
6Z59
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6z59 by Molmil](/molmil-images/mine/6z59) | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003816 | Descriptor: | 11-oxa-8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one, SODIUM ION, Serine/threonine-protein kinase haspin | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-05-26 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003816 To Be Published
|
|
8VZ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vz7 by Molmil](/molmil-images/mine/8vz7) | |
4WNK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4wnk by Molmil](/molmil-images/mine/4wnk) | Crystal Structure of Bovine G Protein Coupled-Receptor Kinase 5 in Complex with CCG215022 | Descriptor: | (4S)-4-{4-fluoro-3-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide, G protein-coupled receptor kinase 5, SULFATE ION | Authors: | Homan, K.T, Tesmer, J.J.G. | Deposit date: | 2014-10-13 | Release date: | 2015-06-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Crystal Structure of G Protein-coupled Receptor Kinase 5 in Complex with a Rationally Designed Inhibitor. J.Biol.Chem., 290, 2015
|
|
3SM8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3sm8 by Molmil](/molmil-images/mine/3sm8) | |
4WQA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4wqa by Molmil](/molmil-images/mine/4wqa) | Thiosulfate dehydrogenase (TsdA) from Allochromatium vinosum - tetrathionate co-crystallization | Descriptor: | 1,2-ETHANEDIOL, HEME C, IODIDE ION, ... | Authors: | Brito, J.A, Denkmann, K, Pereira, I.A.C, Dahl, C, Archer, M. | Deposit date: | 2014-10-21 | Release date: | 2015-02-18 | Last modified: | 2015-04-15 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Thiosulfate Dehydrogenase (TsdA) from Allochromatium vinosum: STRUCTURAL AND FUNCTIONAL INSIGHTS INTO THIOSULFATE OXIDATION. J.Biol.Chem., 290, 2015
|
|
6Y1Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y1z by Molmil](/molmil-images/mine/6y1z) | Mouse serotonin 5HT3 receptor in complex with palonosetron | Descriptor: | (3~{a}~{S})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zarkadas, E, Perot, J, Nury, H. | Deposit date: | 2020-02-14 | Release date: | 2020-03-04 | Last modified: | 2022-09-14 | Method: | ELECTRON MICROSCOPY (2.82 Å) | Cite: | The Binding of Palonosetron and Other Antiemetic Drugs to the Serotonin 5-HT3 Receptor. Structure, 28, 2020
|
|
7LEJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lej by Molmil](/molmil-images/mine/7lej) | Crystal structure of the second bromodomain (BD2) of human BRDT bound to Volasertib | Descriptor: | Bromodomain testis-specific protein, N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide | Authors: | Chan, A, Karim, M.R, Schonbrunn, E. | Deposit date: | 2021-01-14 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 64, 2021
|
|
8DNJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dnj by Molmil](/molmil-images/mine/8dnj) | Crystal structure of human KRAS G12C covalently bound with AstraZeneca WO2020/178282A1 compound 76 | Descriptor: | 1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | Authors: | Mohr, C. | Deposit date: | 2022-07-11 | Release date: | 2022-08-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors. J.Comput.Aided Mol.Des., 36, 2022
|
|
7BGC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bgc by Molmil](/molmil-images/mine/7bgc) | human butyrylcholinesterase in complex with a tacrine-methylanacardate hybrid inhibitor | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Nachon, F, Salerno, A, Bolognesi, M.L. | Deposit date: | 2021-01-06 | Release date: | 2021-04-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Sustainable Drug Discovery of Multi-Target-Directed Ligands for Alzheimer's Disease. J.Med.Chem., 64, 2021
|
|
8FJ6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fj6 by Molmil](/molmil-images/mine/8fj6) | LSD1-CoREST in complex with T108, long soaking | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-2,4-dioxo-5-{3-[3-(phenylcarbamoyl)phenyl]propanoyl}-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate | Authors: | Caroli, J, Mattevi, A. | Deposit date: | 2022-12-19 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.63 Å) | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1 to be published
|
|
8AHQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
8FRV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8frv by Molmil](/molmil-images/mine/8frv) | LSD1-CoREST in complex with T17, short soaking | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-[3-(dimethylcarbamoyl)phenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | Authors: | Caroli, J, Mattevi, A. | Deposit date: | 2023-01-09 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1 To be published
|
|
8FRQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8frq by Molmil](/molmil-images/mine/8frq) | LSD1-CoREST in complex with T14, long soaking | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(4aS)-7,8-dimethyl-5-(3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}propanoyl)-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | Authors: | Caroli, J, Mattevi, A. | Deposit date: | 2023-01-08 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1 to be published
|
|
8FRI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fri by Molmil](/molmil-images/mine/8fri) | LSD1-CoREST in complex with AW4, short soaking | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-([1~1~,2~1~:2~3~,3~1~-terphenyl]-1~4~-yl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name) | Authors: | Caroli, J, Mattevi, A. | Deposit date: | 2023-01-07 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1 To Be Published
|
|
8FSK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fsk by Molmil](/molmil-images/mine/8fsk) | LSD1-CoREST in complex with T18, short soaking | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-(3-benzamidophenyl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | Authors: | Caroli, J, Mattevi, A. | Deposit date: | 2023-01-10 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (3.13 Å) | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1 To Be Published
|
|
6MVN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mvn by Molmil](/molmil-images/mine/6mvn) | LasR LBD L130F:3OC10HSL complex | Descriptor: | 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide, Transcriptional regulator LasR | Authors: | Bassler, B.L, Paczkowski, J.E. | Deposit date: | 2018-10-26 | Release date: | 2019-01-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural determinants driving homoserine lactone ligand selection in thePseudomonas aeruginosaLasR quorum-sensing receptor. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
|
|
7B7Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b7q by Molmil](/molmil-images/mine/7b7q) | CooS-V with oxidized hybrid cluster | Descriptor: | 3,5-dioxa-7-thia-1-thionia-2$l^{2},4$l^{2},6$l^{3},8$l^{2}-tetraferrabicyclo[4.2.0]octane, Carbon monoxide dehydrogenase, DI(HYDROXYETHYL)ETHER, ... | Authors: | Jeoung, J.H, Dobbek, H. | Deposit date: | 2020-12-11 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | A Morphing [4Fe-3S-nO]-Cluster within a Carbon Monoxide Dehydrogenase Scaffold. Angew.Chem.Int.Ed.Engl., 61, 2022
|
|
8ALL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8all by Molmil](/molmil-images/mine/8all) | NMR structure of holo-acp | Descriptor: | 4'-PHOSPHOPANTETHEINE, Hybrid non ribosomal peptide synthetase-polyketide synthase | Authors: | Collin, S, Weissman, K.J, Chagot, B, Gruez, A. | Deposit date: | 2022-08-01 | Release date: | 2023-03-22 | Last modified: | 2023-03-29 | Method: | SOLUTION NMR | Cite: | Decrypting the programming of beta-methylation in virginiamycin M biosynthesis. Nat Commun, 14, 2023
|
|
8K2K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8k2k by Molmil](/molmil-images/mine/8k2k) | Crystal structure of Group 3 Oligosaccharide/Monosaccharide-releasing beta-N-acetylgalactosaminidase NgaDssm in complex with GalNAc-thiazoline | Descriptor: | (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, CHLORIDE ION, GLYCEROL, ... | Authors: | Sumida, T, Fushinobu, S. | Deposit date: | 2023-07-12 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Genetic and functional diversity of beta-N-acetylgalactosamine-targeting glycosidases expanded by deep-sea metagenome analysis. Nat Commun, 15, 2024
|
|
7AG5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ag5 by Molmil](/molmil-images/mine/7ag5) | Structure of the Laspartomycin C double mutant G4D D-allo-Thr9D-Dap in complex with Geranyl phosphate | Descriptor: | (~{E})-13-methyltetradec-2-enoic acid, CALCIUM ION, Geranyl phosphate, ... | Authors: | Zeronian, M.R, Pearce, N.M, Wood, T.M, Martin, N.I, Janssen, B.J.C. | Deposit date: | 2020-09-21 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Mechanistic insights into the C55-P targeting lipopeptide antibiotics revealed by structure-activity studies and high-resolution crystal structures Chem Sci, 13, 2022
|
|
4H7U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4h7u by Molmil](/molmil-images/mine/4h7u) | Crystal structure of pyranose dehydrogenase from Agaricus meleagris, wildtype | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PHOSPHATE ION, ... | Authors: | Tan, T.C, Spadiut, O, Divne, C. | Deposit date: | 2012-09-20 | Release date: | 2013-08-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The 1.6 A crystal structure of pyranose dehydrogenase from Agaricus meleagris rationalizes substrate specificity and reveals a flavin intermediate. Plos One, 8, 2013
|
|
8PBU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8pbu by Molmil](/molmil-images/mine/8pbu) | Mutant K1482M of the dihydroorotase domain of human CAD protein bound to the inhibitor fluoorotate | Descriptor: | 5-FLUORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, CAD protein, FORMIC ACID, ... | Authors: | del Cano-Ochoa, F, Ramon-Maiques, S. | Deposit date: | 2023-06-09 | Release date: | 2023-11-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Beyond genetics: Deciphering the impact of missense variants in CAD deficiency. J Inherit Metab Dis, 46, 2023
|
|
8PBK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8pbk by Molmil](/molmil-images/mine/8pbk) | Mutant R1722W of the dihydroorotase domain of human CAD protein bound to the inhibitor fluoorotate | Descriptor: | 5-FLUORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, CAD protein, FORMIC ACID, ... | Authors: | del Cano-Ochoa, F, Ramon-Maiques, S. | Deposit date: | 2023-06-09 | Release date: | 2023-11-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Beyond genetics: Deciphering the impact of missense variants in CAD deficiency. J Inherit Metab Dis, 46, 2023
|
|