3OY1
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![BU of 3oy1 by Molmil](/molmil-images/mine/3oy1) | Highly Selective c-Jun N-Terminal Kinase (JNK) 2 and 3 Inhibitors with In Vitro CNS-like Pharmacokinetic Properties | Descriptor: | 5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, Mitogen-activated protein kinase 10 | Authors: | Probst, G.D, Bowers, S, Sealy, J.M, Truong, A, Neitz, J, Hom, R.K, Galemmo Jr, R.A, Konradi, A.W, Sham, H.L, Quincy, D, Pan, H, Yao, N. | Deposit date: | 2010-09-22 | Release date: | 2011-08-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Highly selective c-Jun N-terminal kinase (JNK) 2 and 3 inhibitors with in vitro CNS-like pharmacokinetic properties prevent neurodegeneration. Bioorg.Med.Chem.Lett., 21, 2011
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3P0B
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2HD5
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![BU of 2hd5 by Molmil](/molmil-images/mine/2hd5) | USP2 in complex with ubiquitin | Descriptor: | Polyubiquitin, Ubiquitin carboxyl-terminal hydrolase 2, ZINC ION | Authors: | Renatus, M, Kroemer, M. | Deposit date: | 2006-06-20 | Release date: | 2006-08-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural Basis of Ubiquitin Recognition by the Deubiquitinating Protease USP2. Structure, 14, 2006
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2GT3
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![BU of 2gt3 by Molmil](/molmil-images/mine/2gt3) | |
3P3G
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![BU of 3p3g by Molmil](/molmil-images/mine/3p3g) | Crystal Structure of the Escherichia coli LpxC/LPC-009 complex | Descriptor: | 4-ethynyl-N-[(1S,2R)-2-hydroxy-1-(oxocarbamoyl)propyl]benzamide, DIMETHYL SULFOXIDE, N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide, ... | Authors: | Lee, C.-J, Zhou, P. | Deposit date: | 2010-10-04 | Release date: | 2011-01-05 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Species-specific and inhibitor-dependent conformations of LpxC: implications for antibiotic design. Chem.Biol., 18, 2011
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4ITO
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![BU of 4ito by Molmil](/molmil-images/mine/4ito) | Human CA II inhibition by novel sulfonamide | Descriptor: | 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Aggarwal, M, McKenna, R. | Deposit date: | 2013-01-18 | Release date: | 2014-03-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.162 Å) | Cite: | Human CA II inhibition by novel sulfonamide To be Published
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3PAB
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![BU of 3pab by Molmil](/molmil-images/mine/3pab) | Crystal Structure of H2-Kb in complex with a mutant of the chicken ovalbumin epitope OVA-E1 | Descriptor: | Beta-2-microglobulin, H-2 class I histocompatibility antigen, K-B alpha chain, ... | Authors: | Wesselingh, R, Gras, S, Guillonneau, C, Turner, S.J, Rossjohn, J. | Deposit date: | 2010-10-19 | Release date: | 2011-10-19 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Affinity thresholds for naive CD8+ CTL activation by peptides and engineered influenza A viruses J.Immunol., 187, 2011
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3P9M
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![BU of 3p9m by Molmil](/molmil-images/mine/3p9m) | Crystal Structure of H2-Kb in complex with a mutant of the chicken ovalbumin epitope OVA-G4 | Descriptor: | Beta-2-microglobulin, H-2 class I histocompatibility antigen, K-B alpha chain, ... | Authors: | Wesselingh, R, Gras, S, Guillonneau, C, Turner, S.J, Rossjohn, J. | Deposit date: | 2010-10-18 | Release date: | 2011-10-19 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Affinity thresholds for naive CD8+ CTL activation by peptides and engineered influenza A viruses J.Immunol., 187, 2011
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2GYX
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![BU of 2gyx by Molmil](/molmil-images/mine/2gyx) | Crystal structure of DB884- D(CGCGAATTCGCG)2 complex at 1.86 A resolution. | Descriptor: | 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', MAGNESIUM ION, N,N'-(1H-PYRROLE-2,5-DIYLDI-4,1-PHENYLENE)DIBENZENECARBOXIMIDAMIDE | Authors: | Lee, M.P.H, Neidle, S. | Deposit date: | 2006-05-10 | Release date: | 2007-05-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Induced fit conformational changes of a "reversed amidine" heterocycle: optimized interactions in a DNA minor groove complex. J.Am.Chem.Soc., 129, 2007
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2H11
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![BU of 2h11 by Molmil](/molmil-images/mine/2h11) | Amino-terminal Truncated Thiopurine S-Methyltransferase Complexed with S-Adenosyl-L-Homocysteine | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, S-ADENOSYL-L-HOMOCYSTEINE, THIOCYANATE ION, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2006-05-15 | Release date: | 2006-11-21 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structural basis of allele variation of human thiopurine-S-methyltransferase. Proteins, 67, 2007
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4JN1
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![BU of 4jn1 by Molmil](/molmil-images/mine/4jn1) | An Antidote for Dabigatran | Descriptor: | GLYCEROL, anti-dabigatran Fab1, heavy chain, ... | Authors: | Schiele, F, Nar, H. | Deposit date: | 2013-03-14 | Release date: | 2013-03-27 | Last modified: | 2013-07-24 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | A specific antidote for dabigatran: functional and structural characterization. Blood, 121, 2013
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4JN2
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![BU of 4jn2 by Molmil](/molmil-images/mine/4jn2) | An Antidote for Dabigatran | Descriptor: | GLYCEROL, N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alanine, anti dabigatran Fab | Authors: | Schiele, F, Nar, H. | Deposit date: | 2013-03-14 | Release date: | 2013-03-27 | Last modified: | 2015-03-11 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | A specific antidote for dabigatran: functional and structural characterization. Blood, 121, 2013
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3LEF
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![BU of 3lef by Molmil](/molmil-images/mine/3lef) | Crystal structure of HIV epitope-scaffold 4E10_S0_1Z6NA_001 | Descriptor: | 1,2-ETHANEDIOL, Uncharacterized protein 4E10_S0_1Z6NA_001 (T18) | Authors: | Holmes, M.A. | Deposit date: | 2010-01-14 | Release date: | 2010-09-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Computational Design of Epitope-Scaffolds Allows Induction of Antibodies Specific for a Poorly Immunogenic HIV Vaccine Epitope. Structure, 18, 2010
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4HGI
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![BU of 4hgi by Molmil](/molmil-images/mine/4hgi) | Crystal structure of P450 BM3 5F5 heme domain variant complexed with styrene (dataset II) | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bifunctional P-450/NADPH-P450 reductase, DI(HYDROXYETHYL)ETHER, ... | Authors: | Shehzad, A, Panneerselvam, S, Bocola, M, Mueller-Dieckmann, J, Wilmanns, M, Schwaneberg, U. | Deposit date: | 2012-10-08 | Release date: | 2013-05-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | P450 BM3 crystal structures reveal the role of the charged surface residue Lys/Arg184 in inversion of enantioselective styrene epoxidation. Chem.Commun.(Camb.), 49, 2013
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3P9L
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![BU of 3p9l by Molmil](/molmil-images/mine/3p9l) | Crystal Structure of H2-Kb in complex with the chicken ovalbumin epitope OVA | Descriptor: | Beta-2-microglobulin, CALCIUM ION, H-2 class I histocompatibility antigen, ... | Authors: | Wesselingh, R, Gras, S, Guillonneau, C, Turner, S.J, Rossjohn, J. | Deposit date: | 2010-10-18 | Release date: | 2011-10-19 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Affinity thresholds for naive CD8+ CTL activation by peptides and engineered influenza A viruses J.Immunol., 187, 2011
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2GVJ
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![BU of 2gvj by Molmil](/molmil-images/mine/2gvj) | Crystal Structure of Human NMPRTase in complex with FK866 | Descriptor: | (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide, Nicotinamide phosphoribosyltransferase | Authors: | Khan, J.A, Tao, X, Tong, L. | Deposit date: | 2006-05-02 | Release date: | 2006-06-20 | Last modified: | 2016-11-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Molecular basis for the inhibition of human NMPRTase, a novel target for anticancer agents. Nat.Struct.Mol.Biol., 13, 2006
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2H3T
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![BU of 2h3t by Molmil](/molmil-images/mine/2h3t) | trans-(4-aminomethyl)phenylazobenzoic acid-aPP bound to DPC micelles | Descriptor: | (3-{(E)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC ACID, Pancreatic hormone | Authors: | Jurt, S, Aemissegger, A, Guentert, P, Zerbe, O, Hilvert, D. | Deposit date: | 2006-05-23 | Release date: | 2006-09-12 | Last modified: | 2022-03-09 | Method: | SOLUTION NMR | Cite: | A Photoswitchable Miniprotein Based on the Sequence of Avian Pancreatic Polypeptide Angew.Chem.Int.Ed.Engl., 45, 2006
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4J7U
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![BU of 4j7u by Molmil](/molmil-images/mine/4j7u) | Crystal structure of human sepiapterin reductase in complex with sulfathiazole | Descriptor: | 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Groenlund Pedersen, M, Pojer, F, Johnsson, K. | Deposit date: | 2013-02-14 | Release date: | 2013-06-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Tetrahydrobiopterin biosynthesis as an off-target of sulfa drugs. Science, 340, 2013
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4JI9
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![BU of 4ji9 by Molmil](/molmil-images/mine/4ji9) | JAK2 kinase (JH1 domain) in complex with TG101209 | Descriptor: | N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide, Tyrosine-protein kinase JAK2 | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2013-03-05 | Release date: | 2013-08-07 | Last modified: | 2013-08-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 2-Amino-[1,2,4]triazolo[1,5-a]pyridines as JAK2 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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2H4B
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![BU of 2h4b by Molmil](/molmil-images/mine/2h4b) | cis-4-aminomethylphenylazobenzoic acid-avian pancreatic polypeptide | Descriptor: | (3-{(Z)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC ACID, Pancreatic hormone | Authors: | Jurt, S, Aemissegger, A, Guentert, P, Zerbe, O, Hilvert, D. | Deposit date: | 2006-05-24 | Release date: | 2006-09-12 | Last modified: | 2022-03-09 | Method: | SOLUTION NMR | Cite: | A Photoswitchable Miniprotein Based on the Sequence of Avian Pancreatic Polypeptide Angew.Chem.Int.Ed.Engl., 45, 2006
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3LG7
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![BU of 3lg7 by Molmil](/molmil-images/mine/3lg7) | Crystal structure of HIV epitope-scaffold 4E10_S0_1EZ3A_002_C | Descriptor: | 4E10_S0_1EZ3A_002_C (T246), SULFATE ION | Authors: | Holmes, M.A. | Deposit date: | 2010-01-19 | Release date: | 2010-09-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Computational Design of Epitope-Scaffolds Allows Induction of Antibodies Specific for a Poorly Immunogenic HIV Vaccine Epitope. Structure, 18, 2010
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2HL6
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![BU of 2hl6 by Molmil](/molmil-images/mine/2hl6) | Structure of homologously expressed Ferrulate esterase of Aspergillus niger in complex with CAPS | Descriptor: | 1,2-ETHANEDIOL, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, Feruloyl esterase A, ... | Authors: | Parsiegla, G, Herpoel-Gimbert, I, Dubots, J. | Deposit date: | 2006-07-06 | Release date: | 2006-10-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Respective importance of protein folding and glycosylation in the thermal stability of recombinant feruloyl esterase A Febs Lett., 580, 2006
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1VJ2
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![BU of 1vj2 by Molmil](/molmil-images/mine/1vj2) | |
1VKB
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![BU of 1vkb by Molmil](/molmil-images/mine/1vkb) | |
1VKY
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![BU of 1vky by Molmil](/molmil-images/mine/1vky) | |