4CAU
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![BU of 4cau by Molmil](/molmil-images/mine/4cau) | THREE-DIMENSIONAL STRUCTURE OF DENGUE VIRUS SEROTYPE 1 COMPLEXED WITH 2 HMAB 14C10 FAB | Descriptor: | ENVELOPE PROTEIN E, FAB 14C10 | Authors: | Teoh, E.P, Kukkaro, P, Teo, E.W, Lim, A.P, Tan, T.T, Yip, A, Schul, W, Aung, M, Kostyuchenko, V.A, Leo, Y.S, Chan, S.H, Smith, K.G, Chan, A.H, Zou, G, Ooi, E.E, Kemeny, D.M, Tan, G.K, Ng, J.K, Ng, M.L, Alonso, S, Fisher, D, Shi, P.Y, Hanson, B.J, Lok, S.M, Macary, P.A. | Deposit date: | 2013-10-09 | Release date: | 2013-10-16 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (7 Å) | Cite: | The Structural Basis for Serotype-Specific Neutralization of Dengue Virus by a Human Antibody. Sci.Trans.Med, 4, 2012
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4NW5
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![BU of 4nw5 by Molmil](/molmil-images/mine/4nw5) | |
4J3D
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![BU of 4j3d by Molmil](/molmil-images/mine/4j3d) | Pseudomonas aeruginosa LpxC in complex with a hydroxamate inhibitor | Descriptor: | N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethynyl)benzoyl]-L-glutamamide, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION | Authors: | Lahiri, S. | Deposit date: | 2013-02-05 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Exploring the UDP pocket of LpxC through amino acid analogs. Bioorg.Med.Chem.Lett., 23, 2013
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3EFI
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![BU of 3efi by Molmil](/molmil-images/mine/3efi) | Carbonic anhydrase activators: Kinetic and X-ray crystallographic study for the interaction of d- and l-tryptophan with the mammalian isoforms I-XIV | Descriptor: | Carbonic anhydrase 2, MERCURIBENZOIC ACID, TRYPTOPHAN, ... | Authors: | Temperini, C, Innocenti, A, Scozzafava, A, Supuran, C.T. | Deposit date: | 2008-09-09 | Release date: | 2008-09-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Carbonic anhydrase activators: kinetic and X-ray crystallographic study for the interaction of D- and L-tryptophan with the mammalian isoforms I-XIV Bioorg.Med.Chem., 16, 2008
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3CS7
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![BU of 3cs7 by Molmil](/molmil-images/mine/3cs7) | FACTOR XA IN COMPLEX WITH THE INHIBITOR 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one | Descriptor: | 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one, CALCIUM ION, Coagulation factor X | Authors: | Alexander, R.S. | Deposit date: | 2008-04-09 | Release date: | 2008-07-08 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Achieving structural diversity using the perpendicular conformation of alpha-substituted phenylcyclopropanes to mimic the bioactive conformation of ortho-substituted biphenyl P4 moieties: discovery of novel, highly potent inhibitors of Factor Xa. Bioorg.Med.Chem.Lett., 18, 2008
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4O7U
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![BU of 4o7u by Molmil](/molmil-images/mine/4o7u) | Etherocomplex of Enteroccocus faecalis thymidylate synthase with 5-hydroxymethilene-6-hydrofolic acid and the phtalimidic inhibitor SS7 | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]oxy}-3,5-dimethylphenyl acetate, 5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID, ... | Authors: | Mangani, S, Pozzi, C. | Deposit date: | 2013-12-26 | Release date: | 2014-12-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | X-ray crystal structures of Enterococcus faecalis thymidylate synthase with folate binding site inhibitors. Eur.J.Med.Chem., 123, 2016
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4OQ5
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![BU of 4oq5 by Molmil](/molmil-images/mine/4oq5) | Crystal Structure of Human MCL-1 Bound to Inhibitor 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid | Descriptor: | 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Petros, A.M, Swann, S.L, Song, D, Swinger, K, Park, C, Zhang, H, Wendt, M.D, Kunzer, A.R, Souers, A.J, Sun, C. | Deposit date: | 2014-02-07 | Release date: | 2014-03-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | Fragment-based discovery of potent inhibitors of the anti-apoptotic MCL-1 protein. Bioorg.Med.Chem.Lett., 24, 2014
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3B3P
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![BU of 3b3p by Molmil](/molmil-images/mine/3b3p) | Structure of neuronal nos heme domain in complex with a inhibitor (+-)-n1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-n2-(4'-chlorobenzyl)ethane-1,2-diamine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine, ... | Authors: | Igarashi, J, Li, H, Poulos, T.L. | Deposit date: | 2007-10-22 | Release date: | 2008-11-04 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors. J.Med.Chem., 52, 2009
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4PNC
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![BU of 4pnc by Molmil](/molmil-images/mine/4pnc) | E. COLI METHIONINE AMINOPEPTIDASE IN COMPLEX WITH INHIBITOR 7-METHOXY-2-METHYLEN-3,4-DIHYDRONAPHTHALEN-1(2H)-ONE | Descriptor: | (2S)-7-methoxy-2-methyl-3,4-dihydronaphthalen-1(2H)-one, COBALT (II) ION, Methionine aminopeptidase, ... | Authors: | Scheidig, A.J, Altmeyer, M, Klein, C.D. | Deposit date: | 2014-05-23 | Release date: | 2014-07-23 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Beta-aminoketones as prodrugs for selective irreversible inhibitors of type-1 methionine aminopeptidases. Bioorg.Med.Chem.Lett., 24, 2014
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4HEV
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![BU of 4hev by Molmil](/molmil-images/mine/4hev) | Clostridium Botulinum Serotype A Light Chain Inhibited By Adamantane Hydroxamate | Descriptor: | Botulinum neurotoxin type A light chain, N-hydroxy-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide, ZINC ION | Authors: | Silvaggi, N.R, Allen, K.N. | Deposit date: | 2012-10-04 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Evaluation of adamantane hydroxamates as botulinum neurotoxin inhibitors: synthesis, crystallography, modeling, kinetic and cellular based studies. Bioorg.Med.Chem., 21, 2013
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4RXY
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4OQ6
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![BU of 4oq6 by Molmil](/molmil-images/mine/4oq6) | Crystal Structure of Human MCL-1 Bound to Inhibitor 4-hydroxy-4'-propylbiphenyl-3-carboxylic acid | Descriptor: | 4-hydroxy-4'-propylbiphenyl-3-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Petros, A.M, Swann, S.L, Song, D, Swinger, K, Park, C, Zhang, H, Wendt, M.D, Kunzer, A.R, Souers, A.J, Sun, C. | Deposit date: | 2014-02-07 | Release date: | 2014-03-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Fragment-based discovery of potent inhibitors of the anti-apoptotic MCL-1 protein. Bioorg.Med.Chem.Lett., 24, 2014
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4U5L
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![BU of 4u5l by Molmil](/molmil-images/mine/4u5l) | IMPORTIN-ALPHA MINOR NLS SITE INHIBITOR | Descriptor: | Importin subunit alpha-1, N~2~-[4-(pyridin-3-yl)benzyl]-L-lysinamide | Authors: | Stewart, M, Valkov, E, Holvey, R.S. | Deposit date: | 2014-07-25 | Release date: | 2015-05-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Selective Targeting of the TPX2 Site of Importin-alpha Using Fragment-Based Ligand Design. Chemmedchem, 10, 2015
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4U5V
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![BU of 4u5v by Molmil](/molmil-images/mine/4u5v) | IMPORTIN-ALPHA MINOR NLS SITE INHIBITOR | Descriptor: | Importin subunit alpha-1, N~2~-{[5-(pyridin-3-yl)thiophen-2-yl]methyl}-L-lysinamide | Authors: | Stewart, M, Valkov, E, Holvey, R.S. | Deposit date: | 2014-07-25 | Release date: | 2015-05-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.968 Å) | Cite: | Selective Targeting of the TPX2 Site of Importin-alpha Using Fragment-Based Ligand Design. Chemmedchem, 10, 2015
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4HKK
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![BU of 4hkk by Molmil](/molmil-images/mine/4hkk) | Complex structure of human tankyrase 2 with apigenin | Descriptor: | 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, DI(HYDROXYETHYL)ETHER, SULFATE ION, ... | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | Deposit date: | 2012-10-15 | Release date: | 2012-10-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Screening and structural analysis of flavones inhibiting tankyrases. J.Med.Chem., 56, 2013
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4HLK
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![BU of 4hlk by Molmil](/molmil-images/mine/4hlk) | Crystal structure of Tankyrase 2 in complex with 4'-methylflavone | Descriptor: | 2-(4-methylphenyl)-4H-chromen-4-one, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | Deposit date: | 2012-10-17 | Release date: | 2012-10-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Screening and structural analysis of flavones inhibiting tankyrases. J.Med.Chem., 56, 2013
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4HLM
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![BU of 4hlm by Molmil](/molmil-images/mine/4hlm) | Crystal structure of Tankyrase 2 in complex with 3',4'-Dihydroxyflavone | Descriptor: | 2-(3,4-dihydroxyphenyl)-4H-chromen-4-one, GLYCEROL, SULFATE ION, ... | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | Deposit date: | 2012-10-17 | Release date: | 2012-10-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Screening and structural analysis of flavones inhibiting tankyrases. J.Med.Chem., 56, 2013
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4HMH
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![BU of 4hmh by Molmil](/molmil-images/mine/4hmh) | Crystal structure of tankyrase 2 in complex with 7,3-dihydroxyflavone | Descriptor: | 7-hydroxy-2-(3-hydroxyphenyl)-4H-chromen-4-one, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | Deposit date: | 2012-10-18 | Release date: | 2012-10-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Screening and structural analysis of flavones inhibiting tankyrases. J.Med.Chem., 56, 2013
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4WIC
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![BU of 4wic by Molmil](/molmil-images/mine/4wic) | Immediate-early 1 protein (IE1) of rhesus macaque cytomegalovirus | Descriptor: | RhUL123 | Authors: | Klingl, S, Scherer, M, Sevvana, M, Muller, Y.A, Stamminger, T. | Deposit date: | 2014-09-25 | Release date: | 2015-07-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Controlled crystal dehydration triggers a space-group switch and shapes the tertiary structure of cytomegalovirus immediate-early 1 (IE1) protein. Acta Crystallogr.,Sect.D, 71, 2015
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4HLF
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![BU of 4hlf by Molmil](/molmil-images/mine/4hlf) | Crystal structure of Tankyrase 2 in complex with 7,3',4'-Trihydroxyflavone | Descriptor: | 2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | Deposit date: | 2012-10-17 | Release date: | 2012-10-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Screening and structural analysis of flavones inhibiting tankyrases. J.Med.Chem., 56, 2013
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4HLG
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![BU of 4hlg by Molmil](/molmil-images/mine/4hlg) | Crystal structure of Tankyrase 2 in complex with 3'-hydroxyflavone | Descriptor: | 2-(3-hydroxyphenyl)-4H-chromen-4-one, GLYCEROL, SULFATE ION, ... | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | Deposit date: | 2012-10-17 | Release date: | 2012-10-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Screening and structural analysis of flavones inhibiting tankyrases. J.Med.Chem., 56, 2013
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4HKI
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![BU of 4hki by Molmil](/molmil-images/mine/4hki) | Tankyrase 2 in complex with flavone | Descriptor: | 2-PHENYL-4H-CHROMEN-4-ONE, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | Deposit date: | 2012-10-15 | Release date: | 2012-10-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Screening and structural analysis of flavones inhibiting tankyrases. J.Med.Chem., 56, 2013
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4HLH
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![BU of 4hlh by Molmil](/molmil-images/mine/4hlh) | Crystal structure of Tankyrase 2 in complex with 4'-fluoroflavone | Descriptor: | 2-(4-fluorophenyl)-4H-chromen-4-one, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | Deposit date: | 2012-10-17 | Release date: | 2012-10-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Screening and structural analysis of flavones inhibiting tankyrases. J.Med.Chem., 56, 2013
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4HL5
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![BU of 4hl5 by Molmil](/molmil-images/mine/4hl5) | Complex structure of human tankyrase 2 with 7-hydroxy -4'-methoxyflavone | Descriptor: | 7-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one, DI(HYDROXYETHYL)ETHER, SULFATE ION, ... | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | Deposit date: | 2012-10-16 | Release date: | 2012-10-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Screening and structural analysis of flavones inhibiting tankyrases. J.Med.Chem., 56, 2013
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4HKN
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![BU of 4hkn by Molmil](/molmil-images/mine/4hkn) | Complex structure of human tankyrase 2 with luteolin | Descriptor: | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, SULFATE ION, Tankyrase-2, ... | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | Deposit date: | 2012-10-15 | Release date: | 2012-10-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Screening and structural analysis of flavones inhibiting tankyrases. J.Med.Chem., 56, 2013
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