6LZC
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![BU of 6lzc by Molmil](/molmil-images/mine/6lzc) | crystal structure of Human Methionine aminopeptidase (HsMetAP1b) in complex with KV-P2-4H-05 | Descriptor: | COBALT (II) ION, GLYCEROL, MAGNESIUM ION, ... | Authors: | Sandeep, C.B, Addlagatta, A. | Deposit date: | 2020-02-18 | Release date: | 2021-02-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Selective inhibition of Helicobacter pylori methionine aminopeptidase by azaindole hydroxamic acid derivatives: Design, synthesis, in vitro biochemical and structural studies. Bioorg.Chem., 115, 2021
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7F2L
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![BU of 7f2l by Molmil](/molmil-images/mine/7f2l) | Crystal structure of PDE4D catalytic domain complexed with compound 18a | Descriptor: | (~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | Deposit date: | 2021-06-11 | Release date: | 2021-10-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.10111427 Å) | Cite: | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety. J.Med.Chem., 64, 2021
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7F2M
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![BU of 7f2m by Molmil](/molmil-images/mine/7f2m) | Crystal structure of PDE4D catalytic domain complexed with compound 18d | Descriptor: | (~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | Deposit date: | 2021-06-11 | Release date: | 2021-10-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.20004153 Å) | Cite: | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety. J.Med.Chem., 64, 2021
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7F2K
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![BU of 7f2k by Molmil](/molmil-images/mine/7f2k) | Crystal structure of PDE4D catalytic domain complexed with compound 17a | Descriptor: | (~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | Deposit date: | 2021-06-11 | Release date: | 2021-10-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.10001969 Å) | Cite: | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety. J.Med.Chem., 64, 2021
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5SZF
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![BU of 5szf by Molmil](/molmil-images/mine/5szf) | 2A10 FAB fragment 2.54 Angstoms | Descriptor: | 2A10 antibody FAB fragment heavy chain, 2A10 antibody FAB fragment light chain, SULFATE ION | Authors: | Jackson, C.J, Fisher, C. | Deposit date: | 2016-08-13 | Release date: | 2017-07-26 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | T-dependent B cell responses to Plasmodium induce antibodies that form a high-avidity multivalent complex with the circumsporozoite protein. PLoS Pathog., 13, 2017
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2BK5
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![BU of 2bk5 by Molmil](/molmil-images/mine/2bk5) | Human Monoamine Oxidase B: I199F mutant in complex with isatin | Descriptor: | AMINE OXIDASE [FLAVIN-CONTAINING] B, FLAVIN-ADENINE DINUCLEOTIDE, ISATIN | Authors: | Binda, C, Edmondson, D.E, Mattevi, A, Hubalek, F, Khalil, A, Li, M, Castagnoli, N. | Deposit date: | 2005-02-10 | Release date: | 2005-02-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Demonstration of Isoleucine 199 as a Structural Determinant for the Selective Inhibition of Human Monoamine Oxidase B by Specific Reversible Inhibitors. J.Biol.Chem., 280, 2005
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2Z2O
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![BU of 2z2o by Molmil](/molmil-images/mine/2z2o) | |
6MHN
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![BU of 6mhn by Molmil](/molmil-images/mine/6mhn) | Photoactive Yellow Protein with covalently bound 3-chloro-4-hydroxycinnamic acid chromophore | Descriptor: | (2E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoic acid, Photoactive yellow protein | Authors: | Thomson, B.D, Both, J, Wu, Y, Parrish, R.M, Martinez, T, Boxer, S.G. | Deposit date: | 2018-09-18 | Release date: | 2019-05-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Perturbation of Short Hydrogen Bonds in Photoactive Yellow Protein via Noncanonical Amino Acid Incorporation. J.Phys.Chem.B, 123, 2019
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2WMJ
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![BU of 2wmj by Molmil](/molmil-images/mine/2wmj) | Crystal structure of the catalytic module of a family 98 glycoside hydrolase from Streptococcus pneumoniae SP3-BS71 (Sp3GH98) in complex with the B-trisaccharide blood group antigen. | Descriptor: | FUCOLECTIN-RELATED PROTEIN, alpha-L-fucopyranose-(1-2)-[alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose | Authors: | Higgins, M.A, Whitworth, G.E, El Warry, N, Randriantsoa, M, Samain, E, Burke, R.D, Vocadlo, D.J, Boraston, A.B. | Deposit date: | 2009-06-30 | Release date: | 2009-07-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Differential Recognition and Hydrolysis of Host Carbohydrate-Antigens by Streptococcus Pneumoniae Family 98 Glycoside Hydrolases. J.Biol.Chem., 284, 2009
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2VNO
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![BU of 2vno by Molmil](/molmil-images/mine/2vno) | Family 51 carbohydrate binding module from a family 98 glycoside hydrolase produced by Clostridium perfringens in complex with blood group B-trisaccharide ligand. | Descriptor: | CALCIUM ION, CPE0329, alpha-L-fucopyranose-(1-2)-[beta-D-galactopyranose-(1-3)]beta-D-galactopyranose | Authors: | Gregg, K.J, Finn, R, Abbott, D.W, Boraston, A.B. | Deposit date: | 2008-02-05 | Release date: | 2008-02-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Divergent Modes of Glycan Recognition by a New Family of Carbohydrate-Binding Modules J.Biol.Chem., 283, 2008
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1XEQ
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![BU of 1xeq by Molmil](/molmil-images/mine/1xeq) | Crystal tructure of RNA binding domain of influenza B virus non-structural protein | Descriptor: | BROMIDE ION, Nonstructural protein NS1 | Authors: | Khan, J.A, Yin, C, Krug, R.M, Montelione, G.T, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2004-09-11 | Release date: | 2005-09-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Conserved surface features form the double-stranded RNA binding site of non-structural protein 1 (NS1) from influenza A and B viruses. J.Biol.Chem., 282, 2007
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1N69
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![BU of 1n69 by Molmil](/molmil-images/mine/1n69) | Crystal structure of human saposin B | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, SAPOSIN B | Authors: | Ahn, V.E, Faull, K.F, Whitelegge, J.P, Fluharty, A.L, Prive, G.G. | Deposit date: | 2002-11-08 | Release date: | 2003-01-07 | Last modified: | 2021-06-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal Structure of saposin B reveals a dimeric shell for lipid binding Proc.Natl.Acad.Sci.USA, 100, 2003
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7WYM
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![BU of 7wym by Molmil](/molmil-images/mine/7wym) | Structure of the SARS-COV-2 main protease with 337 inhibitor | Descriptor: | 3C-like proteinase nsp5, N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide | Authors: | Qin, B, Hou, P, Gao, X, Cui, S. | Deposit date: | 2022-02-16 | Release date: | 2022-06-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Acrylamide fragment inhibitors that induce unprecedented conformational distortions in enterovirus 71 3C and SARS-CoV-2 main protease. Acta Pharm Sin B, 12, 2022
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4EJN
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![BU of 4ejn by Molmil](/molmil-images/mine/4ejn) | Crystal structure of autoinhibited form of AKT1 in complex with N-(4-(5-(3-acetamidophenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)-3-fluorobenzamide | Descriptor: | 1,2-ETHANEDIOL, 2-BUTANOL, N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamide, ... | Authors: | Eathiraj, S. | Deposit date: | 2012-04-06 | Release date: | 2012-05-23 | Last modified: | 2013-01-02 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Discovery and optimization of a series of 3-(3-phenyl-3H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amines: orally bioavailable, selective, and potent ATP-independent Akt inhibitors. J.Med.Chem., 55, 2012
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3CBJ
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![BU of 3cbj by Molmil](/molmil-images/mine/3cbj) | Chagasin-Cathepsin B complex | Descriptor: | Cathepsin B, Chagasin, PHOSPHATE ION | Authors: | Redzynia, I, Bujacz, G.D, Abrahamson, M, Ljunggren, A, Jaskolski, M, Mort, J.S. | Deposit date: | 2008-02-22 | Release date: | 2008-05-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Displacement of the occluding loop by the parasite protein, chagasin, results in efficient inhibition of human cathepsin B. J.Biol.Chem., 283, 2008
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2C70
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![BU of 2c70 by Molmil](/molmil-images/mine/2c70) | Functional Role of the Aromatic Cage in Human Monoamine Oxidase B: Structures and Catalytic Properties of Tyr435 Mutant Proteins | Descriptor: | AMINE OXIDASE (FLAVIN-CONTAINING) B, FLAVIN-ADENINE DINUCLEOTIDE, P-NITRO-BENZYLAMINE | Authors: | Li, M, Binda, C, Mattevi, A, Edmondson, D.E. | Deposit date: | 2005-11-17 | Release date: | 2006-04-19 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Functional Role of the Aromatic Cage in Human Monoamine Oxidase B: Structures and Catalytic Properties of Tyr435 Mutant Proteins Biochemistry, 45, 2006
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2IBJ
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![BU of 2ibj by Molmil](/molmil-images/mine/2ibj) | Structure of House Fly Cytochrome B5 | Descriptor: | Cytochrome b5, MAGNESIUM ION, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Terzyan, S, Zhang, X.C, Benson, D.R, Wang, L. | Deposit date: | 2006-09-11 | Release date: | 2007-02-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Comparison of cytochromes b(5) from insects and vertebrates. Proteins, 67, 2007
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1RRK
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![BU of 1rrk by Molmil](/molmil-images/mine/1rrk) | Crystal Structure Analysis of the Bb segment of Factor B | Descriptor: | COBALT (II) ION, Complement factor B, IODIDE ION, ... | Authors: | Ponnuraj, K, Xu, Y, Macon, K, Moore, D, Volanakis, J.E, Narayana, S.V. | Deposit date: | 2003-12-08 | Release date: | 2004-12-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural analysis of engineered Bb fragment of complement factor B: insights into the activation mechanism of the alternative pathway C3-convertase. Mol.Cell, 14, 2004
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1RS0
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![BU of 1rs0 by Molmil](/molmil-images/mine/1rs0) | Crystal Structure Analysis of the Bb segment of Factor B complexed with Di-isopropyl-phosphate (DIP) | Descriptor: | Complement factor B, DIISOPROPYL PHOSPHONATE, IODIDE ION, ... | Authors: | Ponnuraj, K, Xu, Y, Macon, K, Moore, D, Volanakis, J.E, Narayana, S.V. | Deposit date: | 2003-12-09 | Release date: | 2004-12-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural analysis of engineered Bb fragment of complement factor B: insights into the activation mechanism of the alternative pathway C3-convertase. Mol.Cell, 14, 2004
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1SYV
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![BU of 1syv by Molmil](/molmil-images/mine/1syv) | HLA-B*4405 complexed to the dominant self ligand EEFGRAYGF | Descriptor: | Beta-2-microglobulin, MHC class I antigen, major histocompatibility complex, ... | Authors: | Zernich, D, Purcell, A.W, Macdonald, W.A, Kjer-Nielsen, L, Ely, L.K, Laham, N, Crockford, T, Mifsud, N.A, Tait, B.D, Holdsworth, R, Brooks, A.G, Bottomley, S.P, Beddoe, T, Peh, C.A, Rossjohn, J, McCluskey, J. | Deposit date: | 2004-04-02 | Release date: | 2004-10-19 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Natural HLA class I polymorphism controls the pathway of antigen presentation and susceptibility to viral evasion J.Exp.Med., 200, 2004
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2BYB
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![BU of 2byb by Molmil](/molmil-images/mine/2byb) | Human Monoamine Oxidase B in complex with Deprenyl | Descriptor: | AMINE OXIDASE [FLAVIN-CONTAINING] B, DEPRENYL, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Binda, C, De Colibus, L, Edmondson, D.E, Mattevi, A. | Deposit date: | 2005-07-29 | Release date: | 2005-08-09 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Three-Dimensional Structure of Human Monoamine Oxidase a (Mao A): Relation to the Structures of Rat Mao a and Human Mao B Proc.Natl.Acad.Sci.USA, 102, 2005
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2WI5
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![BU of 2wi5 by Molmil](/molmil-images/mine/2wi5) | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | Descriptor: | 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | Deposit date: | 2009-05-08 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 52, 2009
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1Z5T
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![BU of 1z5t by Molmil](/molmil-images/mine/1z5t) | Crystal Structure of [d(CGCGAA(Z3dU)(Z3dU)CGCG)]2, Z3dU:5-(3-aminopropyl)-2'-deoxyuridine, in presence of thallium I. | Descriptor: | 5'-D(*CP*GP*CP*GP*AP*AP*(ZDU)P*(ZDU)P*CP*GP*CP*G)-3', SPERMINE, THALLIUM (I) ION | Authors: | Moulaei, T, Maehigashi, T, Lountos, G.T, Komeda, S, Watkins, D, Stone, M.P, Marky, L.A, Li, J.S, Gold, B, Williams, L.D. | Deposit date: | 2005-03-19 | Release date: | 2005-07-26 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure of B-DNA with cations tethered in the major groove. Biochemistry, 44, 2005
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2PRI
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![BU of 2pri by Molmil](/molmil-images/mine/2pri) | BINDING OF 2-DEOXY-GLUCOSE-6-PHOSPHATE TO GLYCOGEN PHOSPHORYLASE B | Descriptor: | 2-deoxy-6-O-phosphono-alpha-D-glucopyranose, GLYCOGEN PHOSPHORYLASE B, PYRIDOXAL-5'-PHOSPHATE | Authors: | Oikonomakos, N.G, Zographos, S.E, Johnson, L.N, Papageorgiou, A.C, Acharya, K.R. | Deposit date: | 1998-12-11 | Release date: | 1998-12-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The binding of 2-deoxy-D-glucose 6-phosphate to glycogen phosphorylase b: kinetic and crystallographic studies. J.Mol.Biol., 254, 1995
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3KSQ
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![BU of 3ksq by Molmil](/molmil-images/mine/3ksq) | Discovery of C-Imidazole Azaheptapyridine FPT Inhibitors | Descriptor: | FARNESYL DIPHOSPHATE, Farnesyltransferase, CAAX box, ... | Authors: | Zhu, H.Y, Cooper, A.B, Njoroge, G, Kirschmeier, P, Strickland, C, Hruza, A, Girijavallabhan, V.M. | Deposit date: | 2009-11-23 | Release date: | 2010-01-26 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of C-imidazole azaheptapyridine FPT inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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