2FDA
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![BU of 2fda by Molmil](/molmil-images/mine/2fda) | Crystal Structure of the Catalytic Domain of Human Coagulation Factor XIa in Complex with alpha-Ketothiazole Arginine Derived Ligand | Descriptor: | BICARBONATE ION, Coagulation factor XI, N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE, ... | Authors: | Jin, L, Pandey, P, Babine, R.E, Weaver, D.T, Abdel-Meguid, S.S, Strickler, J.E. | Deposit date: | 2005-12-13 | Release date: | 2006-04-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synthesis, SAR exploration, and X-ray crystal structures of factor XIa inhibitors containing an alpha-ketothiazole arginine Bioorg.Med.Chem.Lett., 16, 2006
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3EFW
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![BU of 3efw by Molmil](/molmil-images/mine/3efw) | Structure of AuroraA with pyridyl-pyrimidine urea inhibitor | Descriptor: | 1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea, SULFATE ION, Serine/threonine-protein kinase 6 | Authors: | Bellon, S.F, Cee, V, Hughes, P, Geuns-Meyer, S, Whittington, D. | Deposit date: | 2008-09-10 | Release date: | 2008-12-23 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase. Bioorg.Med.Chem.Lett., 19, 2009
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7LAM
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![BU of 7lam by Molmil](/molmil-images/mine/7lam) | Crystal structure of Campylobacter jejuni Cj0843c lytic transglycosylase in complex with N,N',N''-triacetylchitotriose | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, CITRIC ACID, ... | Authors: | van den Akker, F, Kumar, V. | Deposit date: | 2021-01-06 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Turnover Chemistry and Structural Characterization of the Cj0843c Lytic Transglycosylase of Campylobacter jejuni . Biochemistry, 60, 2021
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7LAQ
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![BU of 7laq by Molmil](/molmil-images/mine/7laq) | |
3RNV
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![BU of 3rnv by Molmil](/molmil-images/mine/3rnv) | |
3C5U
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![BU of 3c5u by Molmil](/molmil-images/mine/3c5u) | P38 ALPHA map kinase complexed with a benzothiazole based inhibitor | Descriptor: | 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine, Mitogen-activated protein kinase 14 | Authors: | Sack, J.S. | Deposit date: | 2008-02-01 | Release date: | 2008-03-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Benzothiazole based inhibitors of p38alpha MAP kinase. Bioorg.Med.Chem.Lett., 18, 2008
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4NSX
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![BU of 4nsx by Molmil](/molmil-images/mine/4nsx) | Crystal Structure of the Utp21 tandem WD Domain | Descriptor: | CITRATE ANION, U3 small nucleolar RNA-associated protein 21 | Authors: | Zhang, C, Ye, K. | Deposit date: | 2013-11-29 | Release date: | 2014-02-19 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of Utp21 Tandem WD Domain Provides Insight into the Organization of the UTPB Complex Involved in Ribosome Synthesis Plos One, 9, 2014
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4WOT
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![BU of 4wot by Molmil](/molmil-images/mine/4wot) | ROCK2 IN COMPLEX WITH 1426382-07-1 | Descriptor: | Rho-associated protein kinase 2, methyl 3-[({2'-(aminomethyl)-5'-[(3-fluoropyridin-4-yl)carbamoyl]biphenyl-3-yl}carbonyl)amino]-4-fluorobenzoate | Authors: | Augustin, M, Krapp, S, Boland, S, Defert, O, Bourin, A, Alen, J, Leysen, D. | Deposit date: | 2014-10-16 | Release date: | 2015-05-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Design, synthesis, and biological evaluation of novel, highly active soft ROCK inhibitors. J. Med. Chem., 58, 2015
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8SKN
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![BU of 8skn by Molmil](/molmil-images/mine/8skn) | Crystal structure of compound 3-bound human Dynamin-1-like protein GTPase-BSE fusion | Descriptor: | 1,2-ETHANEDIOL, Dynamin-1-like protein GTPase-BSE fusion, N-[4-(azetidin-1-yl)-2-(4-methylphenyl)quinolin-6-yl]-2-methylpropanamide | Authors: | Ma, B. | Deposit date: | 2023-04-20 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Discovery of Potent Allosteric DRP1 Inhibitors by Disrupting Protein-Protein Interaction with MiD49. Acs Med.Chem.Lett., 14, 2023
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2HF6
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![BU of 2hf6 by Molmil](/molmil-images/mine/2hf6) | Solution structure of human zeta-COP | Descriptor: | Coatomer subunit zeta-1 | Authors: | Yu, W, Jin, C, Xia, B. | Deposit date: | 2006-06-23 | Release date: | 2007-06-12 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Solution structure of human zeta-COP: direct evidences for structural similarity between COP I and clathrin-adaptor coats J.Mol.Biol., 386, 2009
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3AWD
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![BU of 3awd by Molmil](/molmil-images/mine/3awd) | Crystal structure of gox2181 | Descriptor: | CADMIUM ION, MAGNESIUM ION, Putative polyol dehydrogenase | Authors: | Adam Yuan, Y, Yuan, Z. | Deposit date: | 2011-03-18 | Release date: | 2012-02-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Biochemical and structural analysis of Gox2181, a new member of the SDR superfamily from Gluconobacter oxydans. Biochem.Biophys.Res.Commun., 415, 2011
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7YWY
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![BU of 7ywy by Molmil](/molmil-images/mine/7ywy) | |
1DTT
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![BU of 1dtt by Molmil](/molmil-images/mine/1dtt) | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH PETT-2 (PETT130A94) | Descriptor: | HIV-1 RT A-CHAIN, HIV-1 RT B-CHAIN, N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA | Authors: | Ren, J, Diprose, J, Warren, J, Esnouf, R.M, Bird, L.E, Ikemizu, S, Slater, M, Milton, J, Balzarini, J, Stuart, D.I, Stammers, D.K. | Deposit date: | 2000-01-13 | Release date: | 2000-04-02 | Last modified: | 2014-11-12 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Phenylethylthiazolylthiourea (PETT) non-nucleoside inhibitors of HIV-1 and HIV-2 reverse transcriptases. Structural and biochemical analyses. J.Biol.Chem., 275, 2000
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1DTQ
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![BU of 1dtq by Molmil](/molmil-images/mine/1dtq) | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH PETT-1 (PETT131A94) | Descriptor: | HIV-1 RT A-CHAIN, HIV-1 RT B-CHAIN, N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOMETHYL-PYRIDYL]-THIOUREA | Authors: | Ren, J, Diprose, J, Warren, J, Esnouf, R.M, Bird, L.E, Ikemizu, S, Slater, M, Milton, J, Balzarini, J, Stuart, D.I, Stammers, D.K. | Deposit date: | 2000-01-13 | Release date: | 2000-03-20 | Last modified: | 2014-11-12 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Phenylethylthiazolylthiourea (PETT) non-nucleoside inhibitors of HIV-1 and HIV-2 reverse transcriptases. Structural and biochemical analyses. J.Biol.Chem., 275, 2000
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1EP4
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![BU of 1ep4 by Molmil](/molmil-images/mine/1ep4) | Crystal structure of HIV-1 reverse transcriptase in complex with S-1153 | Descriptor: | 5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE, HIV-1 REVERSE TRANSCRIPTASE | Authors: | Ren, J, Nichols, C, Bird, L.E, Fujiwara, T, Suginoto, H, Stuart, D.I, Stammers, D.K. | Deposit date: | 2000-03-27 | Release date: | 2000-09-27 | Last modified: | 2014-11-12 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Binding of the second generation non-nucleoside inhibitor S-1153 to HIV-1 reverse transcriptase involves extensive main chain hydrogen bonding. J.Biol.Chem., 275, 2000
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7AW0
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![BU of 7aw0 by Molmil](/molmil-images/mine/7aw0) | MerTK kinase domain in complex with purine inhibitor | Descriptor: | 2-(cyclopentyloxy)-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine, Tyrosine-protein kinase Mer | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Clarke, M, Disch, J, Goldberg, K, Guilinger, J, Hennessy, E.J, Jetson, R, Ginkunja, D, Hardaker, E, Keefe, A, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S, Zhang, Y. | Deposit date: | 2020-11-06 | Release date: | 2021-03-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.893 Å) | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy. J.Med.Chem., 64, 2021
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5TKB
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![BU of 5tkb by Molmil](/molmil-images/mine/5tkb) | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 4D IN COMPLEX WITH A TETRAFLUORANLINE COMPOUND | Descriptor: | ETHANOL, MAGNESIUM ION, N-[(2R)-2,3-dihydroxy-2-methylpropyl]-8-(methylamino)-6-[(2,3,5,6-tetrafluorophenyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide, ... | Authors: | Sack, J.S. | Deposit date: | 2016-10-06 | Release date: | 2016-12-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Identification of imidazo[1,2-b]pyridazine TYK2 pseudokinase ligands as potent and selective allosteric inhibitors of TYK2 signalling. Medchemcomm, 8, 2017
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5TKD
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![BU of 5tkd by Molmil](/molmil-images/mine/5tkd) | CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH 6-[(3,5-DIMETHYLPHE NYL)AMINO]-8- (METHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBO XAMIDE | Descriptor: | 6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION | Authors: | Muckelbauer, J.K. | Deposit date: | 2016-10-06 | Release date: | 2016-12-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Identification of imidazo[1,2-b]pyridazine TYK2 pseudokinase ligands as potent and selective allosteric inhibitors of TYK2 signalling. Medchemcomm, 8, 2017
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1PUQ
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![BU of 1puq by Molmil](/molmil-images/mine/1puq) | Solution Structure of the MutT Pyrophosphohydrolase Complexed with Mg(2+) and 8-oxo-dGMP, a Tightly-bound Product | Descriptor: | 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE, MAGNESIUM ION, Mutator mutT protein | Authors: | Massiah, M.A, Saraswat, V, Azurmendi, H.F, Mildvan, A.S. | Deposit date: | 2003-06-25 | Release date: | 2003-08-26 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Solution structure and NH exchange studies of the MutT pyrophosphohydrolase complexed with Mg(2+) and 8-oxo-dGMP, a tightly bound product. Biochemistry, 42, 2003
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1PUS
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![BU of 1pus by Molmil](/molmil-images/mine/1pus) | Solution Structure of the MutT Pyrophosphohydrolase Complexed with Mg(2+) and 8-oxo-dGMP, a Tightly-bound Product | Descriptor: | 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE, MAGNESIUM ION, Mutator mutT protein | Authors: | Massiah, M.A, Saraswat, V, Azurmendi, H.F, Mildvan, A.S. | Deposit date: | 2003-06-25 | Release date: | 2003-08-26 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Solution structure and NH exchange studies of the MutT pyrophosphohydrolase complexed with Mg(2+) and 8-oxo-dGMP, a tightly bound product. Biochemistry, 42, 2003
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1INN
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![BU of 1inn by Molmil](/molmil-images/mine/1inn) | CRYSTAL STRUCTURE OF D. RADIODURANS LUXS, P21 | Descriptor: | AUTOINDUCER-2 PRODUCTION PROTEIN LUXS, METHIONINE, ZINC ION | Authors: | Lewis, H.A, Furlong, E.B, Bergseid, M.G, Sanderson, W.E, Buchanan, S.G. | Deposit date: | 2001-05-14 | Release date: | 2001-06-08 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A structural genomics approach to the study of quorum sensing: crystal structures of three LuxS orthologs. Structure, 9, 2001
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1PPX
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![BU of 1ppx by Molmil](/molmil-images/mine/1ppx) | Solution Structure of the MutT Pyrophosphohydrolase Complexed with Mg(2+) and 8-oxo-dGMP, a Tightly-bound Product | Descriptor: | 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE, MAGNESIUM ION, Mutator mutT protein | Authors: | Massiah, M.A, Saraswat, V, Azurmendi, H.F, Mildvan, A.S. | Deposit date: | 2003-06-17 | Release date: | 2003-08-26 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure and NH exchange studies of the MutT pyrophosphohydrolase complexed with Mg(2+) and 8-oxo-dGMP, a tightly bound product. Biochemistry, 42, 2003
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1PUN
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![BU of 1pun by Molmil](/molmil-images/mine/1pun) | Solution Structure of the MutT Pyrophosphohydrolase Complexed with Mg(2+) and 8-oxo-dGMP, a Tightly-bound Product | Descriptor: | 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE, MAGNESIUM ION, Mutator mutT protein | Authors: | Massiah, M.A, Saraswat, V, Azurmendi, H.F, Mildvan, A.S. | Deposit date: | 2003-06-25 | Release date: | 2003-08-26 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure and NH exchange studies of the MutT pyrophosphohydrolase complexed with Mg(2+) and 8-oxo-dGMP, a tightly bound product. Biochemistry, 42, 2003
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1J6W
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![BU of 1j6w by Molmil](/molmil-images/mine/1j6w) | CRYSTAL STRUCTURE OF HAEMOPHILUS INFLUENZAE LUXS | Descriptor: | AUTOINDUCER-2 PRODUCTION PROTEIN LUXS, METHIONINE, ZINC ION | Authors: | Lewis, H.A, Furlong, E.B, Bergseid, M.G, Sanderson, W.E, Buchanan, S.G. | Deposit date: | 2001-05-14 | Release date: | 2001-06-08 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A structural genomics approach to the study of quorum sensing: crystal structures of three LuxS orthologs. Structure, 9, 2001
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1J6X
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![BU of 1j6x by Molmil](/molmil-images/mine/1j6x) | CRYSTAL STRUCTURE OF HELICOBACTER PYLORI LUXS | Descriptor: | AUTOINDUCER-2 PRODUCTION PROTEIN LUXS, METHIONINE, ZINC ION | Authors: | Lewis, H.A, Furlong, E.B, Bergseid, M.G, Sanderson, W.E, Buchanan, S.G. | Deposit date: | 2001-05-14 | Release date: | 2001-06-08 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | A structural genomics approach to the study of quorum sensing: crystal structures of three LuxS orthologs. Structure, 9, 2001
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