1A1N
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![BU of 1a1n by Molmil](/molmil-images/mine/1a1n) | MHC CLASS I MOLECULE B*3501 COMPLEXED WITH PEPTIDE VPLRPMTY FROM THE NEF PROTEIN (75-82) OF HIV1 | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, BW-53 B*5301 alpha chain, ... | Authors: | Smith, K.J, Reid, S.W, Stuart, D.I, Mcmichael, A.J, Jones, E.Y, Bell, J.I. | Deposit date: | 1997-12-11 | Release date: | 1998-04-08 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | An altered position of the alpha 2 helix of MHC class I is revealed by the crystal structure of HLA-B*3501. Immunity, 4, 1996
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3UP8
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![BU of 3up8 by Molmil](/molmil-images/mine/3up8) | Crystal structure of a putative 2,5-diketo-D-gluconic acid reductase B | Descriptor: | ACETATE ION, Putative 2,5-diketo-D-gluconic acid reductase B | Authors: | Eswaramoorthy, S, Chamala, S, Evans, B, Foti, R, Gizzi, A, Hillerich, B, Kar, A, LaFleur, J, Seidel, R, Villigas, G, Zencheck, W, Almo, S.C, Swaminathan, S, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2011-11-17 | Release date: | 2011-12-14 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Crystal structure of a putative 2,5-diketo-D-gluconic acid reductase B To be Published
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4MQT
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![BU of 4mqt by Molmil](/molmil-images/mine/4mqt) | Structure of active human M2 muscarinic acetylcholine receptor bound to the agonist iperoxo and allosteric modulator LY2119620 | Descriptor: | 3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carboxamide, 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium, Muscarinic acetylcholine receptor M2, ... | Authors: | Kruse, A.C, Ring, A.M, Manglik, A, Hu, J, Hu, K, Eitel, K, Huebner, H, Pardon, E, Valant, C, Sexton, P.M, Christopoulos, A, Felder, C.C, Gmeiner, P, Steyaert, J, Weis, W.I, Garcia, K.C, Wess, J, Kobilka, B.K. | Deposit date: | 2013-09-16 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.7 Å) | Cite: | Activation and allosteric modulation of a muscarinic acetylcholine receptor. Nature, 504, 2013
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1MQZ
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![BU of 1mqz by Molmil](/molmil-images/mine/1mqz) | NMR solution structure of type-B lantibiotics mersacidin bound to lipid II in DPC micelles | Descriptor: | LANTIBIOTIC MERSACIDIN | Authors: | Hsu, S.-T, Breukink, E, Bierbaum, G, Sahl, H.-G, de Kruijff, B, Kaptein, R, van Nuland, N.A, Bonvin, A.M. | Deposit date: | 2002-09-17 | Release date: | 2003-03-11 | Last modified: | 2024-07-10 | Method: | SOLUTION NMR | Cite: | NMR Study of Mersacidin and Lipid II Interaction in Dodecylphosphocholine Micelles. Conformational Changes are a Key to Antimicrobial Activity J.Biol.Chem., 278, 2003
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1MQY
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![BU of 1mqy by Molmil](/molmil-images/mine/1mqy) | NMR solution structure of type-B lantibiotics mersacidin in DPC micelles | Descriptor: | LANTIBIOTIC MERSACIDIN | Authors: | Hsu, S.-T, Breukink, E, Bierbaum, G, Sahl, H.-G, de Kruijff, B, Kaptein, R, van Nuland, N.A, Bonvin, A.M. | Deposit date: | 2002-09-17 | Release date: | 2003-03-11 | Last modified: | 2024-07-10 | Method: | SOLUTION NMR | Cite: | NMR Study of Mersacidin and Lipid II Interaction in Dodecylphosphocholine Micelles. Conformational Changes are a Key to Antimicrobial Activity J.Biol.Chem., 278, 2003
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2BGA
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![BU of 2bga by Molmil](/molmil-images/mine/2bga) | Bacillus cereus metallo-beta-lactamase (BcII) Arg (121) Cys mutant. Solved at pH7 using 20 Micromolar ZnSO4 in the buffer. 1mM DTT was used as a reducing agent. Cys221 is oxidized. | Descriptor: | AZIDE ION, BETA-LACTAMASE II, GLYCEROL, ... | Authors: | Davies, A.M, Rasia, R.M, Vila, A.J, Sutton, B.J, Fabiane, S.M. | Deposit date: | 2004-12-17 | Release date: | 2005-03-31 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Effect of Ph on the Active Site of an Arg121Cys Mutant of the Metallo-Beta-Lactamase from Bacillus Cereus: Implications for the Enzyme Mechanism Biochemistry, 44, 2005
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3LJ3
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![BU of 3lj3 by Molmil](/molmil-images/mine/3lj3) | PI3-kinase-gamma with a pyrrolopyridine-benzofuran inhibitor | Descriptor: | (2Z)-4,6-dihydroxy-2-{[1-methyl-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene}-1-benzofuran-3(2H)-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Bard, J, Svenson, K. | Deposit date: | 2010-01-25 | Release date: | 2010-04-14 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Discovery and optimization of 2-(4-substituted-pyrrolo[2,3-b]pyridin-3-yl)methylene-4-hydroxybenzofuran-3(2H)-ones as potent and selective ATP-competitive inhibitors of the mammalian target of rapamycin (mTOR). Bioorg.Med.Chem.Lett., 20, 2010
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1Q3W
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![BU of 1q3w by Molmil](/molmil-images/mine/1q3w) | GSK-3 Beta complexed with Alsterpaullone | Descriptor: | 9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-6-ONE, GLYCOGEN SYNTHASE KINASE-3 BETA | Authors: | Bertrand, J.A, Thieffine, S, Vulpetti, A, Cristiani, C, Valsasina, B, Knapp, S, Kalisz, H.M, Flocco, M. | Deposit date: | 2003-08-01 | Release date: | 2003-10-21 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural Characterization of the Gsk-3Beta Active Site Using Selective and Non-selective ATP-Mimetic Inhibitors J.Mol.Biol., 333, 2003
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3C3D
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![BU of 3c3d by Molmil](/molmil-images/mine/3c3d) | Crystal structure of 2-phospho-(S)-lactate transferase from Methanosarcina mazei in complex with Fo and phosphate. Northeast Structural Genomics Consortium target MaR46 | Descriptor: | 1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol, 2-phospho-L-lactate transferase, PHOSPHATE ION | Authors: | Forouhar, F, Abashidze, M, Xu, H, Grochowski, L.L, Seetharaman, J, Hussain, M, Kuzin, A.P, Chen, Y, Zhou, W, Xiao, R, Acton, T.B, Montelione, G.T, Galinier, A, White, R.H, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2008-01-28 | Release date: | 2008-02-19 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Molecular insights into the biosynthesis of the f420 coenzyme. J.Biol.Chem., 283, 2008
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3HKU
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![BU of 3hku by Molmil](/molmil-images/mine/3hku) | Human carbonic anhydrase II in complex with topiramate | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate | Authors: | Paul, B, Poulsen, S.-A, Hofmann, A. | Deposit date: | 2009-05-25 | Release date: | 2009-10-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | S-glycosyl primary sulfonamides--a new structural class for selective inhibition of cancer-associated carbonic anhydrases. J.Med.Chem., 52, 2009
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1ZX4
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![BU of 1zx4 by Molmil](/molmil-images/mine/1zx4) | Structure of ParB bound to DNA | Descriptor: | CITRIC ACID, Plasmid Partition par B protein, parS-small DNA centromere site | Authors: | Schumacher, M.A, Funnell, B.E. | Deposit date: | 2005-06-06 | Release date: | 2005-11-29 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (2.98 Å) | Cite: | Structures of ParB bound to DNA reveal mechanism of partition complex formation. Nature, 438, 2005
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2Q85
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![BU of 2q85 by Molmil](/molmil-images/mine/2q85) | |
4NOX
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![BU of 4nox by Molmil](/molmil-images/mine/4nox) | Structure of the nine-bladed beta-propeller of eIF3b | Descriptor: | CHLORIDE ION, Eukaryotic translation initiation factor 3 subunit B | Authors: | Liu, Y, Neumann, P, Kuhle, B, Monecke, T, Ficner, R. | Deposit date: | 2013-11-20 | Release date: | 2014-09-17 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.722 Å) | Cite: | Translation initiation factor eIF3b contains a nine-bladed beta-propeller and interacts with the 40S ribosomal subunit Structure, 22, 2014
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4IDT
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![BU of 4idt by Molmil](/molmil-images/mine/4idt) | Crystal Structure of NIK with 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine (T28) | Descriptor: | 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine, Mitogen-activated protein kinase kinase kinase 14 | Authors: | Liu, J, Sudom, A, Wang, Z. | Deposit date: | 2012-12-13 | Release date: | 2013-04-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Inhibiting NF-KB-inducing kinase (NIK): Discovery, structure-based design, synthesis, structure activity relationship, and co-crystal structures Bioorg.Med.Chem.Lett., 23, 2013
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3TTO
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![BU of 3tto by Molmil](/molmil-images/mine/3tto) | Crystal structure of Leuconostoc mesenteroides NRRL B-1299 N-terminally truncated dextransucrase DSR-E in triclinic form | Descriptor: | CALCIUM ION, Dextransucrase, GLYCEROL | Authors: | Brison, Y, Pijning, T, Fabre, E, Mourey, L, Morel, S, Potocki-Veronese, G, Monsan, P, Tranier, S, Remaud-Simeon, M, Dijkstra, B.W. | Deposit date: | 2011-09-15 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Functional and structural characterization of alpha-(1-2) branching sucrase derived from DSR-E glucansucrase J.Biol.Chem., 287, 2012
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2WTW
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![BU of 2wtw by Molmil](/molmil-images/mine/2wtw) | Aurora-A Inhibitor Structure (2nd crystal form) | Descriptor: | 4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID, SERINE/THREONINE-PROTEIN KINASE 6 AURORA/IPL1-RELATED KINASE 1, BREAST TUMOR-AMPLIFIED KINASE, ... | Authors: | Kosmopoulou, M, Bayliss, R. | Deposit date: | 2009-09-24 | Release date: | 2010-01-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.302 Å) | Cite: | Crystal Structure of an Aurora-A Mutant that Mimics Aurora-B Bound to Mln8054: Insights Into Selectivity and Drug Design. Biochem.J., 427, 2010
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1Q9D
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![BU of 1q9d by Molmil](/molmil-images/mine/1q9d) | Fructose-1,6-bisphosphatase Complexed with a New Allosteric Site Inhibitor (I-State) | Descriptor: | 3-(4-HYDROXYBENZYL)-2-[1-({[2-(4-HYDROXYPHENYL)ETHYL]AMINO}CARBONYL)BUTYL]-4-OXO-3,6,11,11A-TETRAHYDRO-4H-PYRAZINO[1,2-B]ISOQUINOLIN-2-IUM-1-OLATE, 6-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase, ... | Authors: | Honzatko, R.B, Choe, J.Y. | Deposit date: | 2003-08-25 | Release date: | 2003-12-02 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Inhibition of fructose-1,6-bisphosphatase by a new class of allosteric effectors J.Biol.Chem., 278, 2003
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2GUM
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![BU of 2gum by Molmil](/molmil-images/mine/2gum) | |
1P84
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![BU of 1p84 by Molmil](/molmil-images/mine/1p84) | HDBT inhibited Yeast Cytochrome bc1 Complex | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, ... | Authors: | Palsdottir, H, Lojero, C.G, Trumpower, B.L, Hunte, C. | Deposit date: | 2003-05-06 | Release date: | 2003-07-29 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of the yeast cytochrome bc1 complex with a hydroxyquinone anion Qo site inhibitor bound J.Biol.Chem., 278, 2003
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3D5M
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![BU of 3d5m by Molmil](/molmil-images/mine/3d5m) | Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor | Descriptor: | N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzis othiazol-7-yl}methyl)methanesulfonamide, RNA-directed RNA polymerase | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | Deposit date: | 2008-05-16 | Release date: | 2009-05-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase. Bioorg.Med.Chem.Lett., 18, 2008
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2NUN
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![BU of 2nun by Molmil](/molmil-images/mine/2nun) | The structure of the type III effector AvrB complexed with ADP | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE-5'-DIPHOSPHATE, Avirulence B protein | Authors: | Singer, A.U, Desveaux, D, Wu, A.J, McNulty, B, Dangl, J.L, Sondek, J. | Deposit date: | 2006-11-09 | Release date: | 2007-05-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Type III Effector Activation via Nucleotide Binding, Phosphorylation, and Host Target Interaction. Plos Pathog., 3, 2007
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3D28
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![BU of 3d28 by Molmil](/molmil-images/mine/3d28) | Crystal structure of hcv ns5b polymerase with a novel benzisothiazole inhibitor | Descriptor: | (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one, RNA-directed RNA polymerase | Authors: | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | Deposit date: | 2008-05-07 | Release date: | 2009-05-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase. Bioorg.Med.Chem.Lett., 18, 2008
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2OF2
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![BU of 2of2 by Molmil](/molmil-images/mine/2of2) | crystal structure of furanopyrimidine 8 bound to lck | Descriptor: | 2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE, Proto-oncogene tyrosine-protein kinase LCK | Authors: | Martin, M.W. | Deposit date: | 2007-01-02 | Release date: | 2007-02-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of novel 2,3-diarylfuro[2,3-b]pyridin-4-amines as potent and selective inhibitors of Lck: Synthesis, SAR, and pharmacokinetic properties. Bioorg.Med.Chem.Lett., 17, 2007
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1DLE
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![BU of 1dle by Molmil](/molmil-images/mine/1dle) | FACTOR B SERINE PROTEASE DOMAIN | Descriptor: | COMPLEMENT FACTOR B | Authors: | Jing, H, Xu, Y, Carson, M, Moore, D, Macon, K.J, Volanakis, J.E, Narayana, S.V. | Deposit date: | 1999-12-09 | Release date: | 2000-12-13 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | New structural motifs on the chymotrypsin fold and their potential roles in complement factor B. EMBO J., 19, 2000
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1VTQ
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![BU of 1vtq by Molmil](/molmil-images/mine/1vtq) | THREE-DIMENSIONAL STRUCTURE OF YEAST T-RNA-ASP. I. STRUCTURE DETERMINATION | Descriptor: | T-RNA-ASP | Authors: | Comarmond, M.B, Giege, R, Thierry, J.C, Moras, D, Fischer, J. | Deposit date: | 1985-06-11 | Release date: | 2011-07-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Three-Dimensional Structure of Yeast T-RNA-ASP. I. Structure Determination Acta Crystallogr.,Sect.B, 42, 1986
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