1VBB
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![BU of 1vbb by Molmil](/molmil-images/mine/1vbb) | POLIOVIRUS (TYPE 3, SABIN STRAIN) (P3/SABIN, P3/LEON/12A(1)B) COMPLEXED WITH R80633 | Descriptor: | (METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE, MYRISTIC ACID, POLIOVIRUS TYPE 3 | Authors: | Grant, R.A, Hiremath, C.N, Filman, D.J, Syed, R, Andries, K, Hogle, J.M. | Deposit date: | 1996-01-02 | Release date: | 1996-07-11 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structures of poliovirus complexes with anti-viral drugs: implications for viral stability and drug design. Curr.Biol., 4, 1994
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1VBC
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![BU of 1vbc by Molmil](/molmil-images/mine/1vbc) | POLIOVIRUS (TYPE 3, SABIN STRAIN) (P3/SABIN, P3/LEON/12A(1)B) COMPLEXED WITH R77975 | Descriptor: | (METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE, MYRISTIC ACID, POLIOVIRUS TYPE 3 | Authors: | Grant, R.A, Hiremath, C.N, Filman, D.J, Syed, R, Andries, K, Hogle, J.M. | Deposit date: | 1996-01-02 | Release date: | 1996-07-11 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structures of poliovirus complexes with anti-viral drugs: implications for viral stability and drug design. Curr.Biol., 4, 1994
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4XQD
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![BU of 4xqd by Molmil](/molmil-images/mine/4xqd) | X-ray structure analysis of xylanase-WT at pH4.0 | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | Deposit date: | 2015-01-19 | Release date: | 2015-09-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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4XQW
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![BU of 4xqw by Molmil](/molmil-images/mine/4xqw) | X-ray structure analysis of xylanase-N44E with MES at pH6.0 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | Deposit date: | 2015-01-20 | Release date: | 2015-09-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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4XPV
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![BU of 4xpv by Molmil](/molmil-images/mine/4xpv) | Neutron and X-ray structure analysis of xylanase: N44D at pH6 | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | Deposit date: | 2015-01-18 | Release date: | 2015-09-30 | Last modified: | 2023-09-27 | Method: | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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4XQ4
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![BU of 4xq4 by Molmil](/molmil-images/mine/4xq4) | X-ray structure analysis of xylanase - N44D | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | Deposit date: | 2015-01-19 | Release date: | 2015-09-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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1W79
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![BU of 1w79 by Molmil](/molmil-images/mine/1w79) | Crystal structure of the DD-transpeptidase-carboxypeptidase from Actinomadura R39 | Descriptor: | D-alanyl-D-alanine carboxypeptidase, MAGNESIUM ION, SULFATE ION | Authors: | Sauvage, E, Herman, R, Petrella, S, Duez, C, Frere, J.M, Charlier, P. | Deposit date: | 2004-08-31 | Release date: | 2005-06-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of the Actinomadura R39 DD-peptidase reveals new domains in penicillin-binding proteins. J. Biol. Chem., 280, 2005
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1G11
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![BU of 1g11 by Molmil](/molmil-images/mine/1g11) | TOLUENE-4-MONOOXYGENASE CATALYTIC EFFECTOR PROTEIN NMR STRUCTURE | Descriptor: | TOLUENE-4-MONOOXYGENASE CATALYTIC EFFECTOR | Authors: | Hemmi, H, Studts, J.M, Chae, Y.K, Song, J, Markley, J.L, Fox, B.G. | Deposit date: | 2000-10-10 | Release date: | 2001-05-09 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure of the toluene 4-monooxygenase effector protein (T4moD). Biochemistry, 40, 2001
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1G10
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![BU of 1g10 by Molmil](/molmil-images/mine/1g10) | TOLUENE-4-MONOOXYGENASE CATALYTIC EFFECTOR PROTEIN NMR STRUCTURE | Descriptor: | TOLUENE-4-MONOOXYGENASE CATALYTIC EFFECTOR | Authors: | Hemmi, H, Studts, J.M, Chae, Y.K, Song, J, Markley, J.L, Fox, B.G. | Deposit date: | 2000-10-10 | Release date: | 2001-05-09 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure of the toluene 4-monooxygenase effector protein (T4moD). Biochemistry, 40, 2001
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1G2G
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![BU of 1g2g by Molmil](/molmil-images/mine/1g2g) | MINIMAL CONFORMATION OF THE ALPHA-CONOTOXIN IMI FOR THE ALPHA7 NEURONAL NICOTINIC ACETYLCHOLINE RECEPTOR RECOGNITION | Descriptor: | ALPHA-CONOTOXIN IMI | Authors: | Lamthanh, H, Jegou-Matheron, C, Servent, D, Menez, A, Lancelin, J.M. | Deposit date: | 2000-10-19 | Release date: | 2000-11-08 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Minimal conformation of the alpha-conotoxin ImI for the alpha7 neuronal nicotinic acetylcholine receptor recognition: correlated CD, NMR and binding studies. FEBS Lett., 454, 1999
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3HX0
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![BU of 3hx0 by Molmil](/molmil-images/mine/3hx0) | ternary complex of L277A, H511A, R514 mutant pol lambda bound to a 2 nucleotide gapped DNA substrate with a scrunched dA | Descriptor: | 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE, 5'-D(*CP*AP*GP*TP*AP*T)-3', 5'-D(*CP*GP*GP*CP*AP*AP*AP*TP*AP*CP*TP*G)-3', ... | Authors: | Garcia-Diaz, M, Bebenek, K, Larrea, A.A, Havener, J.M, Perera, L, Krahn, J.M, Pedersen, L.C, Ramsden, D.A, Kunkel, T.A. | Deposit date: | 2009-06-19 | Release date: | 2009-08-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Scrunching During DNA Repair Synthesis To be Published
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3HW8
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![BU of 3hw8 by Molmil](/molmil-images/mine/3hw8) | ternary complex of DNA polymerase lambda of a two nucleotide gapped DNA substrate with a C in the scrunch site | Descriptor: | 1,2-ETHANEDIOL, 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE, 5'-D(*CP*AP*GP*TP*AP*T)-3', ... | Authors: | Garcia-Diaz, M, Bebenek, K, Larrea, A.A, Havener, J.M, Perera, L, Krahn, J.M, Pedersen, L.C, Ramsden, D.A, Kunkel, T.A. | Deposit date: | 2009-06-17 | Release date: | 2009-08-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Scrunching Durning DNA Repair Synthesis To be Published
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1HFD
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![BU of 1hfd by Molmil](/molmil-images/mine/1hfd) | HUMAN COMPLEMENT FACTOR D IN A P21 CRYSTAL FORM | Descriptor: | COMPLEMENT FACTOR D | Authors: | Jing, H, Babu, Y.S, Moore, D, Kilpatrick, J.M, Liu, X.-Y, Volanakis, J.E, Narayana, S.V.L. | Deposit date: | 1998-06-18 | Release date: | 1999-06-22 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structures of native and complexed complement factor D: implications of the atypical His57 conformation and self-inhibitory loop in the regulation of specific serine protease activity. J.Mol.Biol., 282, 1998
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6D43
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![BU of 6d43 by Molmil](/molmil-images/mine/6d43) | |
1MDX
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![BU of 1mdx by Molmil](/molmil-images/mine/1mdx) | Crystal structure of ArnB transferase with pyridoxal 5' phosphate | Descriptor: | 2-OXOGLUTARIC ACID, ArnB aminotransferase, GLYCEROL, ... | Authors: | Noland, B.W, Newman, J.M, Hendle, J, Badger, J, Christopher, J.A, Tresser, J, Buchanan, M.D, Wright, T.A, Rutter, M.E, Sanderson, W.E, Muller-Dieckmann, H.-J, Gajiwala, K.S, Sauder, J.M, Buchanan, S.G. | Deposit date: | 2002-08-07 | Release date: | 2002-12-11 | Last modified: | 2018-12-26 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structural studies of Salmonella typhimurium ArnB (PmrH) aminotransferase: A 4-amino-4-deoxy-L-arabinose lipopolysaccharide modifying enzyme Structure, 10, 2002
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3VE0
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![BU of 3ve0 by Molmil](/molmil-images/mine/3ve0) | Crystal structure of Sudan Ebolavirus Glycoprotein (strain Boniface) bound to 16F6 | Descriptor: | 16F6 Antibody chain A, 16F6 Antibody chain B, Envelope glycoprotein, ... | Authors: | Saphire, E.O, Bale, S, Dias, J.M. | Deposit date: | 2012-01-06 | Release date: | 2012-04-18 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.353 Å) | Cite: | Structural basis for differential neutralization of ebolaviruses. Viruses, 4, 2012
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3S88
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![BU of 3s88 by Molmil](/molmil-images/mine/3s88) | Crystal structure of Sudan Ebolavirus Glycoprotein (strain Gulu) bound to 16F6 | Descriptor: | 16F6 - Heavy chain, 16F6 - Light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Saphire, E.O, Dias, J.M, Bale, S. | Deposit date: | 2011-05-27 | Release date: | 2011-12-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.351 Å) | Cite: | A shared structural solution for neutralizing ebolaviruses. Nat.Struct.Mol.Biol., 18, 2011
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3NSH
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![BU of 3nsh by Molmil](/molmil-images/mine/3nsh) | BACE-1 in complex with ELN475957 | Descriptor: | Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide | Authors: | Probst, G.D, Bowers, S, Sealy, J.M, Brecht, E, Yao, N. | Deposit date: | 2010-07-01 | Release date: | 2010-09-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region. Bioorg.Med.Chem.Lett., 20, 2010
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3RTP
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![BU of 3rtp by Molmil](/molmil-images/mine/3rtp) | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration | Descriptor: | Mitogen-activated protein kinase 10, N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide | Authors: | Bowers, S, Truong, A.P, Neitz, R.J, Hom, R.K, Sealy, J.M, Probst, G.D, Quincy, Q, Peterson, B, Chan, W, Galemmo Jr, R.A, Konradi, A.W, Sham, H.L, Pan, H, Lin, M, Yao, N, Artis, D.R, Zhang, H, Chen, L, Dryer, M, Samant, B, Zmolek, W, Wong, K, Lorentzen, C, Goldbach, E, Tonn, G, Quinn, K.P, Sauer, J, Wright, S, Powell, K, Ruslim, L, Ren, Z, Bard, F, Yednock, T.A, Griswold-Prenne, I. | Deposit date: | 2011-05-03 | Release date: | 2013-05-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration. Bioorg.Med.Chem.Lett., 21, 2011
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3ZIV
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![BU of 3ziv by Molmil](/molmil-images/mine/3ziv) | |
1PO2
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![BU of 1po2 by Molmil](/molmil-images/mine/1po2) | POLIOVIRUS (TYPE 1, MAHONEY) IN COMPLEX WITH R77975, AN INHIBITOR OF VIRAL REPLICATION | Descriptor: | (METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE, MYRISTIC ACID, POLIOVIRUS TYPE 1 MAHONEY | Authors: | Hiremath, C.N, Filman, D.J, Grant, R.A, Hogle, J.M. | Deposit date: | 1997-01-08 | Release date: | 1997-12-03 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Ligand-induced conformational changes in poliovirus-antiviral drug complexes. Acta Crystallogr.,Sect.D, 53, 1997
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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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1CTP
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![BU of 1ctp by Molmil](/molmil-images/mine/1ctp) | STRUCTURE OF THE MAMMALIAN CATALYTIC SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE AND AN INHIBITOR PEPTIDE DISPLAYS AN OPEN CONFORMATION | Descriptor: | MYRISTIC ACID, cAMP-DEPENDENT PROTEIN KINASE, cAMP-dependent protein kinase inhibitor, ... | Authors: | Karlsson, R, Zheng, J, Xuong, N.H, Taylor, S.S, Sowadski, J.M. | Deposit date: | 1993-04-08 | Release date: | 1994-01-31 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure of the mammalian catalytic subunit of cAMP-dependent protein kinase and an inhibitor peptide displays an open conformation. Acta Crystallogr.,Sect.D, 49, 1993
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3QBH
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![BU of 3qbh by Molmil](/molmil-images/mine/3qbh) | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors | Descriptor: | (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one, Beta-secretase 1 | Authors: | Rondeau, J.M. | Deposit date: | 2011-01-13 | Release date: | 2011-03-23 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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7TQV
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![BU of 7tqv by Molmil](/molmil-images/mine/7tqv) | SARS-CoV-2 endoribonuclease Nsp15 bound to dsRNA | Descriptor: | RNA (33-MER), Uridylate-specific endoribonuclease | Authors: | Frazier, M.N, Krahn, J.M, Butay, K.J, Dillard, L.B, Borgnia, M.J, Stanley, R.E. | Deposit date: | 2022-01-27 | Release date: | 2022-03-23 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.43 Å) | Cite: | Flipped over U: structural basis for dsRNA cleavage by the SARS-CoV-2 endoribonuclease. Nucleic Acids Res., 50, 2022
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