3TIY
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![BU of 3tiy by Molmil](/molmil-images/mine/3tiy) | CDK2 in complex with NSC 35676 | Descriptor: | 1,2-ETHANEDIOL, 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one, Cyclin-dependent kinase 2 | Authors: | Alam, R, Schonbrunn, E. | Deposit date: | 2011-08-22 | Release date: | 2012-08-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem, 13, 2012
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3GPE
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![BU of 3gpe by Molmil](/molmil-images/mine/3gpe) | Crystal Structure Analysis of PKC (alpha)-C2 domain complexed with Ca2+ and PtdIns(4,5)P2 | Descriptor: | CALCIUM ION, PHOSPHATE ION, Protein kinase C alpha type, ... | Authors: | Ferrer-Orta, C, Querol-Audi, J, Fita, I, Verdaguer, N. | Deposit date: | 2009-03-23 | Release date: | 2009-05-05 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and mechanistic insights into the association of PKCalpha-C2 domain to PtdIns(4,5)P2. Proc.Natl.Acad.Sci.USA, 106, 2009
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4G90
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![BU of 4g90 by Molmil](/molmil-images/mine/4g90) | Crystal structure of Ribonuclease A in complex with 5e | Descriptor: | 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine, Ribonuclease pancreatic | Authors: | Chatzileontiadou, D.S.M, Kantsadi, A.L, Leonidas, D.D. | Deposit date: | 2012-07-23 | Release date: | 2012-11-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Triazole pyrimidine nucleosides as inhibitors of Ribonuclease A. Synthesis, biochemical, and structural evaluation. Bioorg.Med.Chem., 20, 2012
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3RGN
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![BU of 3rgn by Molmil](/molmil-images/mine/3rgn) | Crystal structure of spin-labeled BtuB W371R1 | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, MAGNESIUM ION, S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate, ... | Authors: | Freed, D.M, Horanyi, P.S, Wiener, M.C, Cafiso, D.S. | Deposit date: | 2011-04-08 | Release date: | 2011-10-26 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Molecular Origin of Electron Paramagnetic Resonance Line Shapes on β-Barrel Membrane Proteins: The Local Solvation Environment Modulates Spin-Label Configuration Biochemistry, 50, 2011
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4FTQ
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![BU of 4ftq by Molmil](/molmil-images/mine/4ftq) | Crystal Structure of the CHK1 | Descriptor: | 5-{7-ethyl-6-[(3S)-tetrahydrofuran-3-yloxy]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl}pyridine-2-carbonitrile, GLYCEROL, ISOPROPYL ALCOHOL, ... | Authors: | Kang, Y.N, Stuckey, J.A, Chang, P, Russell, A.J. | Deposit date: | 2012-06-27 | Release date: | 2012-08-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of the CHK1 To be Published
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3RQJ
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![BU of 3rqj by Molmil](/molmil-images/mine/3rqj) | Structure of the neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((1S,2R)-2-(3-Fluorophenyl)cyclopropylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Delker, S.L, Poulos, T.L. | Deposit date: | 2011-04-28 | Release date: | 2012-05-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase. Bioorg.Med.Chem., 21, 2013
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3R8L
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![BU of 3r8l by Molmil](/molmil-images/mine/3r8l) | CDK2 in complex with inhibitor L3-4 | Descriptor: | (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-03-24 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening To be Published
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4FVY
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![BU of 4fvy by Molmil](/molmil-images/mine/4fvy) | Structure of rat nNOS heme domain in complex with N(omega)-hydroxy- N(omega)-methyl-L-arginine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, Nitric oxide synthase, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2012-06-29 | Release date: | 2013-05-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Methylated N(omega)-Hydroxy-l-arginine Analogues as Mechanistic Probes for the Second Step of the Nitric Oxide Synthase-Catalyzed Reaction Biochemistry, 52, 2013
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3CS4
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![BU of 3cs4 by Molmil](/molmil-images/mine/3cs4) | Structure-based design of a superagonist ligand for the vitamin D nuclear receptor | Descriptor: | (1S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydroxy-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-9,10-secoandrosta-5,7,10-triene-1,3-diol, Vitamin D3 receptor | Authors: | Hourai, S, Rodriguez, L.C, Antony, P, Reina-San-Martin, B, Ciesielski, F, Magnier, B.C, Schoonjans, K, Mourino, A, Rochel, N, Moras, D. | Deposit date: | 2008-04-09 | Release date: | 2008-05-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based design of a superagonist ligand for the vitamin d nuclear receptor. Chem.Biol., 15, 2008
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3EN1
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![BU of 3en1 by Molmil](/molmil-images/mine/3en1) | Crystal structure of Toluene 2,3-Dioxygenase | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Benzene 1,2-dioxygenase subunit alpha, Benzene 1,2-dioxygenase subunit beta, ... | Authors: | Friemann, R, Lee, K, Brown, E.N, Gibson, D.T, Eklund, H, Ramaswamy, S. | Deposit date: | 2008-09-25 | Release date: | 2009-03-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structures of the multicomponent Rieske non-heme iron toluene 2,3-dioxygenase enzyme system Acta Crystallogr.,Sect.D, 65, 2009
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3CY2
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![BU of 3cy2 by Molmil](/molmil-images/mine/3cy2) | Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a beta carboline ligand II | Descriptor: | (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Filippakopoulos, P, Bullock, A, Fedorov, O, Huber, K, Bracher, F, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2008-04-25 | Release date: | 2008-07-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | 7,8-Dichloro-1-oxo-beta-carbolines as a Versatile Scaffold for the Development of Potent and Selective Kinase Inhibitors with Unusual Binding Modes J.Med.Chem., 55, 2012
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3R8P
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![BU of 3r8p by Molmil](/molmil-images/mine/3r8p) | CDK2 in complex with inhibitor NSK-MC1-6 | Descriptor: | (5R)-5-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-03-24 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening To be Published
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3TGS
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![BU of 3tgs by Molmil](/molmil-images/mine/3tgs) | Crystal structure of HIV-1 clade C strain C1086 gp120 core in complex with NBD-556 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 clade C1086 gp120 core, N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide | Authors: | Kwon, Y.D, Kwong, P.D. | Deposit date: | 2011-08-17 | Release date: | 2012-04-04 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Unliganded HIV-1 gp120 core structures assume the CD4-bound conformation with regulation by quaternary interactions and variable loops. Proc.Natl.Acad.Sci.USA, 109, 2012
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2ZXW
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![BU of 2zxw by Molmil](/molmil-images/mine/2zxw) | Bovine heart cytochrome c oxidase at the fully oxidized state (1-s X-ray exposure dataset) | 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: | Aoyama, H, Muramoto, K, Shinzawa-Itoh, K, Hirata, K, Yamashita, E, Tsukihara, T, Ogura, T, Yoshikawa, S. | Deposit date: | 2009-01-08 | Release date: | 2009-02-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A peroxide bridge between Fe and Cu ions in the O2 reduction site of fully oxidized cytochrome c oxidase could suppress the proton pump Proc.Natl.Acad.Sci.USA, 106, 2009
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4JSM
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![BU of 4jsm by Molmil](/molmil-images/mine/4jsm) | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-(((5-(((3-fluorophenethyl)amino)methyl)pyridin-3-yl)oxy)methyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-03-22 | Release date: | 2013-08-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures. Bioorg.Med.Chem., 21, 2013
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4J53
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![BU of 4j53 by Molmil](/molmil-images/mine/4j53) | Crystal structure of PLK1 in complex with TAK-960 | Descriptor: | 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide, ACETATE ION, Serine/threonine-protein kinase PLK1, ... | Authors: | Hosfield, D.J, Skene, R.J. | Deposit date: | 2013-02-07 | Release date: | 2013-05-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of TAK-960: An orally available small molecule inhibitor of polo-like kinase 1 (PLK1). Bioorg.Med.Chem.Lett., 23, 2013
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3TIU
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![BU of 3tiu by Molmil](/molmil-images/mine/3tiu) | Crystal structure of SARS coronavirus main protease complexed with an alpha,beta-unsaturated ethyl ester inhibitor SG82 | Descriptor: | DIMETHYL SULFOXIDE, ETHYL (5S,8S,11R)-8-BENZYL-5-(3-TERT-BUTOXY-3-OXOPROPYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE, SARS coronavirus main protease | Authors: | Zhu, L, Hilgenfeld, R. | Deposit date: | 2011-08-22 | Release date: | 2012-08-22 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Crystal structures of SARS-Cov main protease complexed with a series of peptidic unsaturated esters To be Published
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3AG3
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![BU of 3ag3 by Molmil](/molmil-images/mine/3ag3) | Bovine Heart Cytochrome c Oxidase in the Nitric Oxide-bound Fully Reduced State at 100 K | 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: | Muramoto, K, Ohta, K, Shinzawa-Itoh, K, Kanda, K, Taniguchi, M, Nabekura, H, Yamashita, E, Tsukihara, T, Yoshikawa, S. | Deposit date: | 2010-03-19 | Release date: | 2010-04-28 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Bovine cytochrome c oxidase structures enable O2 reduction with minimization of reactive oxygens and provide a proton-pumping gate Proc.Natl.Acad.Sci.USA, 107, 2010
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3ABL
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![BU of 3abl by Molmil](/molmil-images/mine/3abl) | Bovine heart cytochrome c oxidase at the fully oxidized state (15-s X-ray exposure dataset) | 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: | Aoyama, H, Muramoto, K, Shinzawa-Itoh, K, Yamashita, E, Tsukihara, T, Ogura, T, Yoshikawa, S. | Deposit date: | 2009-12-16 | Release date: | 2010-01-19 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A peroxide bridge between Fe and Cu ions in the O2 reduction site of fully oxidized cytochrome c oxidase could suppress the proton pump Proc.Natl.Acad.Sci.USA, 106, 2009
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4I5M
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![BU of 4i5m by Molmil](/molmil-images/mine/4i5m) | Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain | Descriptor: | 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Serine/threonine-protein kinase PLK2 | Authors: | Aubele, D.L, Hom, R.K, Adler, M, Galemmo Jr, R.A, Bowers, S, Truong, A.P, Pan, H, Beroza, P, Neitz, R.J, Yao, N, Lin, M, Tonn, G, Zhang, H, Bova, M.P, Ren, Z, Tam, D, Ruslim, L, Baker, J, Diep, L, Fitzgerald, K, Hoffman, J, Motter, R, Fauss, D, Tanaka, P, Dappen, M, Jagodzinski, J, Chan, W, Konradi, A.W, Latimer, L, Zhu, Y.L, Artis, D.R, Sham, H.L, Anderson, J.P, Bergeron, M. | Deposit date: | 2012-11-28 | Release date: | 2013-12-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain. Chemmedchem, 8, 2013
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3TNS
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![BU of 3tns by Molmil](/molmil-images/mine/3tns) | Crystal structure of SARS coronavirus main protease complexed with an alpha, beta-unsaturated ethyl ester inhibitor SG83 | Descriptor: | ETHYL (5S,8S,11R)-8-BENZYL-5-(2-TERT-BUTOXY-2-OXOETHYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE, SARS coronavirus main protease | Authors: | Zhu, L, Hilgenfeld, R. | Deposit date: | 2011-09-01 | Release date: | 2012-09-05 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Crystal structures of SARS-Cov main protease complexed with a series of peptidic unsaturated esters To be Published
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3HAC
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![BU of 3hac by Molmil](/molmil-images/mine/3hac) | The structure of DPP-4 in complex with piperidine fused imidazopyridine 34 | Descriptor: | (7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Scapin, G. | Deposit date: | 2009-05-01 | Release date: | 2009-07-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Aminopiperidine-fused imidazoles as dipeptidyl peptidase-IV inhibitors Bioorg.Med.Chem.Lett., 19, 2009
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3TK5
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![BU of 3tk5 by Molmil](/molmil-images/mine/3tk5) | Factor Xa in complex with D102-4380 | Descriptor: | 4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid, CALCIUM ION, Factor X heavy chain, ... | Authors: | Suzuki, M, Mochizuki, A, Nagata, T, Takano, H, Kanno, H, Kishida, M, Ohta, T. | Deposit date: | 2011-08-25 | Release date: | 2012-08-29 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Zwitter ionic potent durable orally active Factor Xa inhibitor. To be Published
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3TYO
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![BU of 3tyo by Molmil](/molmil-images/mine/3tyo) | Structure of neuronal nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(2-((furan-2-ylmethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2011-09-26 | Release date: | 2012-03-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.927 Å) | Cite: | Intramolecular hydrogen bonding: A potential strategy for more bioavailable inhibitors of neuronal nitric oxide synthase. Bioorg.Med.Chem., 20, 2012
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4JPC
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![BU of 4jpc by Molmil](/molmil-images/mine/4jpc) | Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors | Descriptor: | 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A, Smith, D. | Deposit date: | 2013-03-19 | Release date: | 2013-04-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Spirocyclic beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors: from hit to lowering of cerebrospinal fluid (CSF) amyloid beta in a higher species. J.Med.Chem., 56, 2013
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