2VTP
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![BU of 2vtp by Molmil](/molmil-images/mine/2vtp) | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | Descriptor: | CELL DIVISION PROTEIN KINASE 2, {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | Deposit date: | 2008-05-15 | Release date: | 2008-08-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. J.Med.Chem., 51, 2008
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5UPT
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![BU of 5upt by Molmil](/molmil-images/mine/5upt) | Acyl-CoA synthetase PtmA2 from Streptomyces platensis in complex with SBNP468 ligand | Descriptor: | (7alpha,8alpha,10alpha,13alpha)-7,16-dihydroxykauran-18-oic acid, Acyl-CoA synthetase PtmA2, CHLORIDE ION, ... | Authors: | Osipiuk, J, Hatzos-Skintges, C, Endres, M, Babnigg, G, Rudolf, J.D, Chang, C.Y, Ma, M, Shen, B, Phillips Jr, G.N, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | Deposit date: | 2017-02-03 | Release date: | 2017-02-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Natural separation of the acyl-CoA ligase reaction results in a non-adenylating enzyme. Nat. Chem. Biol., 14, 2018
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5UQP
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![BU of 5uqp by Molmil](/molmil-images/mine/5uqp) | The crystal structure of cupin protein from Rhodococcus jostii RHA1 | Descriptor: | CHLORIDE ION, Cupin, SULFATE ION, ... | Authors: | Tan, K, Li, H, Clancy, S, Phillips Jr, G.N, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | Deposit date: | 2017-02-08 | Release date: | 2017-02-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The crystal structure of cupin protein from Rhodococcus jostii RHA1 To Be Published
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4UWF
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![BU of 4uwf by Molmil](/molmil-images/mine/4uwf) | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | Descriptor: | (8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3 | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | Deposit date: | 2014-08-12 | Release date: | 2014-11-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxobutyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors. J.Med.Chem., 58, 2015
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6CTZ
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![BU of 6ctz by Molmil](/molmil-images/mine/6ctz) | Structure of the GDP and kanamycin complex of APH(2")-IIia | Descriptor: | CHLORIDE ION, GUANOSINE-5'-DIPHOSPHATE, Gentamicin resistance protein, ... | Authors: | Smith, C.A, Vakulenko, S.B. | Deposit date: | 2018-03-23 | Release date: | 2019-03-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Structural basis for the diversity of the mechanism of nucleotide hydrolysis by the aminoglycoside-2''-phosphotransferases Acta Crystallogr.,Sect.D, 75, 2019
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1AK9
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![BU of 1ak9 by Molmil](/molmil-images/mine/1ak9) | SUBTILISIN MUTANT 8321 | Descriptor: | CALCIUM ION, ISOPROPYL ALCOHOL, SODIUM ION, ... | Authors: | Whitlow, M, Howard, A.J, Wood, J.F. | Deposit date: | 1997-05-30 | Release date: | 1997-11-12 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Large increases in general stability for subtilisin BPN' through incremental changes in the free energy of unfolding. Biochemistry, 28, 1989
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3ZK8
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![BU of 3zk8 by Molmil](/molmil-images/mine/3zk8) | CRYSTAL STRUCTURE OF PNEUMOCOCCAL SURFACE ANTIGEN PSAA E205Q IN THE METAL-FREE, OPEN STATE | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MANGANESE ABC TRANSPORTER SUBSTRATE-BINDING LIPOPROTEIN | Authors: | Counago, R.M, Ween, M.P, Bajaj, M, Zuegg, J, Cooper, M.A, McEwan, A.G, Paton, J.C, Kobe, B, McDevitt, C.A. | Deposit date: | 2013-01-22 | Release date: | 2013-11-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Imperfect coordination chemistry facilitates metal ion release in the Psa permease. Nat. Chem. Biol., 10, 2014
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6CZD
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![BU of 6czd by Molmil](/molmil-images/mine/6czd) | Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with adenosine diphosphate | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP-dependent dethiobiotin synthetase BioD, MAGNESIUM ION | Authors: | Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W. | Deposit date: | 2018-04-09 | Release date: | 2018-10-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Precipitant-ligand exchange technique reveals the ADP binding mode in Mycobacterium tuberculosis dethiobiotin synthetase. Acta Crystallogr D Struct Biol, 74, 2018
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184L
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![BU of 184l by Molmil](/molmil-images/mine/184l) | |
5UZS
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![BU of 5uzs by Molmil](/molmil-images/mine/5uzs) | Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and P200 | Descriptor: | 1,2-ETHANEDIOL, 3-(2-{[(4-chlorophenyl)carbamoyl]amino}propan-2-yl)-N-hydroxybenzene-1-carboximidamide, DI(HYDROXYETHYL)ETHER, ... | Authors: | Maltseva, N, Kim, Y, Mulligan, R, Makowska-Grzyska, M, Gu, M, Gollapalli, D.R, Hedstrom, L, Joachimiak, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2017-02-27 | Release date: | 2017-03-22 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2.367 Å) | Cite: | Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from
Clostridium perfringens
Complexed with IMP and P200 To Be Published
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2W05
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![BU of 2w05 by Molmil](/molmil-images/mine/2w05) | Structure of CDK2 in complex with an imidazolyl pyrimidine, compound 5b | Descriptor: | CELL DIVISION PROTEIN KINASE 2, N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE | Authors: | Anderson, M, Andrews, D.M, Barker, A.J, Brassington, C.A, Breed, J, Byth, K.F, Culshaw, J.D, Finlay, M.R, Fisher, E, Green, C.P, Heaton, D.W, Nash, I.A, Newcombe, N.J, Oakes, S.E, Pauptit, R.A, Roberts, A, Stanway, J.J, Thomas, A.P, Tucker, J.A, Weir, H.M. | Deposit date: | 2008-08-08 | Release date: | 2008-10-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Imidazoles: Sar and Development of a Potent Class of Cyclin-Dependent Kinase Inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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6PPF
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![BU of 6ppf by Molmil](/molmil-images/mine/6ppf) | Bacterial 45SRbgA ribosomal particle class B | Descriptor: | 23S rRNA, 50S ribosomal protein L13, 50S ribosomal protein L14, ... | Authors: | Ortega, J, Seffouh, A, Jain, N, Jahagirdar, D, Basu, K, Razi, A, Ni, X, Guarne, A, Britton, R.A. | Deposit date: | 2019-07-06 | Release date: | 2019-09-18 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structural consequences of the interaction of RbgA with a 50S ribosomal subunit assembly intermediate. Nucleic Acids Res., 47, 2019
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5V0N
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![BU of 5v0n by Molmil](/molmil-images/mine/5v0n) | BACE1 in complex with inhibitor 5g | Descriptor: | Beta-secretase 1, GLYCEROL, N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide, ... | Authors: | Mesecar, A, Ghosh, A, Yen, Y.-C. | Deposit date: | 2017-02-28 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.155 Å) | Cite: | Design, synthesis, and X-ray structural studies of BACE-1 inhibitors containing substituted 2-oxopiperazines as P1'-P2' ligands. Bioorg. Med. Chem. Lett., 27, 2017
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133D
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![BU of 133d by Molmil](/molmil-images/mine/133d) | THE CRYSTAL STRUCTURE OF N4-METHYLCYTOSINE.GUANOSIN BASE-PAIRS IN THE SYNTHETIC HEXANUCLEOTIDE D(CGCGM(4)CG) | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*(C34)P*G)-3') | Authors: | Cervi, A.R, Guy, A, Leonard, G.A, Teoule, R, Hunter, W.N. | Deposit date: | 1993-07-29 | Release date: | 1994-01-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The crystal structure of N4-methylcytosine.guanosine base-pairs in the synthetic hexanucleotide d(CGCGm4CG). Nucleic Acids Res., 21, 1993
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1A3L
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![BU of 1a3l by Molmil](/molmil-images/mine/1a3l) | |
4W7J
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![BU of 4w7j by Molmil](/molmil-images/mine/4w7j) | |
1AEE
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![BU of 1aee by Molmil](/molmil-images/mine/1aee) | SPECIFICITY OF LIGAND BINDING TO A BURIED POLAR CAVITY AT THE ACTIVE SITE OF CYTOCHROME C PEROXIDASE (ANILINE) | Descriptor: | ANILINE, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Musah, R.A, Jensen, G.M, Fitzgerald, M.M, Mcree, D.E, Goodin, D.B. | Deposit date: | 1997-02-24 | Release date: | 1997-09-04 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Artificial protein cavities as specific ligand-binding templates: characterization of an engineered heterocyclic cation-binding site that preserves the evolved specificity of the parent protein. J.Mol.Biol., 315, 2002
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5UUS
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![BU of 5uus by Molmil](/molmil-images/mine/5uus) | SrtF sortase from Corynebacterium diphtheriae | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Osipiuk, J, Gornicki, P, Ton-That, H, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2017-02-17 | Release date: | 2017-03-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | SrtF sortase from Corynebacterium diphtheriae to be published
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4UWG
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![BU of 4uwg by Molmil](/molmil-images/mine/4uwg) | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | Descriptor: | (8S)-2-(morpholin-4-yl)-9-[2-(propan-2-yloxy)ethyl]-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SULFATE ION | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | Deposit date: | 2014-08-12 | Release date: | 2014-11-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxobutyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors. J.Med.Chem., 58, 2015
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2VTM
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![BU of 2vtm by Molmil](/molmil-images/mine/2vtm) | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | Descriptor: | CELL DIVISION PROTEIN KINASE 2, PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | Deposit date: | 2008-05-15 | Release date: | 2008-08-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. J.Med.Chem., 51, 2008
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183L
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![BU of 183l by Molmil](/molmil-images/mine/183l) | |
4V7J
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![BU of 4v7j by Molmil](/molmil-images/mine/4v7j) | Structure of RelE nuclease bound to the 70S ribosome (precleavage state) | Descriptor: | 30S ribosomal protein S10, 30S ribosomal protein S11, 30S ribosomal protein S12, ... | Authors: | Neubauer, C, Gao, Y.-G, Andersen, K.R, Dunham, C.M, Kelley, A.C, Hentschel, J, Gerdes, K, Ramakrishnan, V, Brodersen, D.E. | Deposit date: | 2009-11-02 | Release date: | 2014-07-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | The structural basis for mRNA recognition and cleavage by the ribosome-dependent endonuclease RelE. Cell(Cambridge,Mass.), 139, 2009
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2VU3
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![BU of 2vu3 by Molmil](/molmil-images/mine/2vu3) | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | Descriptor: | 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide, CELL DIVISION PROTEIN KINASE 2 | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | Deposit date: | 2008-05-20 | Release date: | 2008-08-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. J.Med.Chem., 51, 2008
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4V9G
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![BU of 4v9g by Molmil](/molmil-images/mine/4v9g) | RC-LH1-PufX dimer complex from Rhodobacter sphaeroides | Descriptor: | BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, FE (II) ION, ... | Authors: | Qian, P, Papiz, M.Z, Jackson, P.J, Brindley, A.A, Ng, I.W, Olsen, J.D, Dickman, M.J, Bullough, P.A, Hunter, C.N. | Deposit date: | 2013-02-21 | Release date: | 2014-07-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (7.78 Å) | Cite: | Three-Dimensional Structure of the Rhodobacter sphaeroides RC-LH1-PufX Complex: Dimerization and Quinone Channels Promoted by PufX. Biochemistry, 52, 2013
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2VV9
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![BU of 2vv9 by Molmil](/molmil-images/mine/2vv9) | CDK2 in complex with an imidazole piperazine | Descriptor: | 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol, CELL DIVISION PROTEIN KINASE 2 | Authors: | Acton, D.G, Anderson, M, Andrews, D.M, Barker, A.J, Brassington, C.A, Finlay, M.R, Fisher, E, Gerhardt, S, Graham, M.A, Green, C.P, Heaton, D.W, Loddick, S.A, Morgentin, R, Read, J, Roberts, A, Stanway, J, Tucker, J.A, Weir, H.M. | Deposit date: | 2008-06-04 | Release date: | 2008-08-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Imidazole Piperazines: Sar and Development of a Potent Class of Cyclin-Dependent Kinase Inhibitors with a Novel Binding Mode. Bioorg.Med.Chem.Lett., 18, 2008
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