5JVD
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![BU of 5jvd by Molmil](/molmil-images/mine/5jvd) | Tubulin-TUB092 complex | Descriptor: | (2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Canela, M.-D, Noppen, S, Bueno, O, Prota, A.E, Bargsten, K, Saez-Calvo, G, Jimeno, M.-L, Benkheil, M, Ribatti, D, Velazquez, S, Camarasa, M.-J, Diaz, J.F, Steinmetz, M.O, Priego, E.-M, Perez-Perez, M.-J, Liekens, S. | Deposit date: | 2016-05-11 | Release date: | 2016-06-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.393 Å) | Cite: | Antivascular and antitumor properties of the tubulin-binding chalcone TUB091. Oncotarget, 8, 2017
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6DO6
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![BU of 6do6 by Molmil](/molmil-images/mine/6do6) | NMR solution structure of wild type apo hFABP1 at 308 K | Descriptor: | Fatty acid-binding protein, liver | Authors: | Scanlon, M.J, Mohanty, B, Doak, B.C, Patil, R. | Deposit date: | 2018-06-09 | Release date: | 2018-12-26 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists. J. Biol. Chem., 294, 2019
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6DO7
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![BU of 6do7 by Molmil](/molmil-images/mine/6do7) | NMR solution structure of wild type hFABP1 with GW7647 | Descriptor: | Fatty acid-binding protein, liver | Authors: | Scanlon, M.J, Mohanty, B, Doak, B.C, Patil, R. | Deposit date: | 2018-06-09 | Release date: | 2019-01-02 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists. J. Biol. Chem., 294, 2019
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6DRG
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![BU of 6drg by Molmil](/molmil-images/mine/6drg) | NMR solution structure of wild type hFABP1 with GW7647 | Descriptor: | 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid, Fatty acid-binding protein, liver | Authors: | Scanlon, M.J, Mohanty, B, Doak, B.C, Patil, R. | Deposit date: | 2018-06-11 | Release date: | 2018-12-26 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists. J. Biol. Chem., 294, 2019
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2MSO
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![BU of 2mso by Molmil](/molmil-images/mine/2mso) | Solution study of cGm9a | Descriptor: | Conotoxin Gm9.1 | Authors: | Akcan, M, Clark, R.J, Daly, N.L, Conibear, A.C, de Faoite, A.C, Heghinian, M.C, Adams, D.J, Mari, F, Craik, D.J. | Deposit date: | 2014-08-05 | Release date: | 2015-07-22 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Transforming conotoxins into cyclotides: Backbone cyclization of P-superfamily conotoxins. Biopolymers, 104, 2015
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1CE3
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![BU of 1ce3 by Molmil](/molmil-images/mine/1ce3) | |
2MSQ
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![BU of 2msq by Molmil](/molmil-images/mine/2msq) | Solution study of cBru9a | Descriptor: | Conotoxin cBru9a | Authors: | Akcan, M, Clark, R.J, Daly, N.L, Conibear, A.C, de Faoite, A.C, Heghinian, M.C, Adams, D.J, Mari, F, Craik, D.J. | Deposit date: | 2014-08-05 | Release date: | 2015-07-22 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Transforming conotoxins into cyclotides: Backbone cyclization of P-superfamily conotoxins. Biopolymers, 104, 2015
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1AV3
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![BU of 1av3 by Molmil](/molmil-images/mine/1av3) | POTASSIUM CHANNEL BLOCKER KAPPA CONOTOXIN PVIIA FROM C. PURPURASCENS, NMR, 20 STRUCTURES | Descriptor: | Kappa-conotoxin PVIIA | Authors: | Scanlon, M.J, Naranjo, D, Thomas, L, Alewood, P.F, Lewis, R.J, Craik, D.J. | Deposit date: | 1997-09-24 | Release date: | 1998-10-14 | Last modified: | 2020-12-16 | Method: | SOLUTION NMR | Cite: | Solution structure and proposed binding mechanism of a novel potassium channel toxin kappa-conotoxin PVIIA. Structure, 5, 1997
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2BT4
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![BU of 2bt4 by Molmil](/molmil-images/mine/2bt4) | Type II Dehydroquinase inhibitor complex | Descriptor: | (1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLOHEXANECARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-DEHYDROQUINATE DEHYDRATASE, ... | Authors: | Toscano, M.D, Stewart, K.A, Coggins, J.R, Lapthorn, A.J, Abell, C. | Deposit date: | 2005-05-26 | Release date: | 2006-02-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Rational Design of New Bifunctional Inhibitors of Type II Dehydroquinase. Org.Biomol.Chem., 3, 2005
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2AH8
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![BU of 2ah8 by Molmil](/molmil-images/mine/2ah8) | |
1AUY
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![BU of 1auy by Molmil](/molmil-images/mine/1auy) | |
2AWV
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![BU of 2awv by Molmil](/molmil-images/mine/2awv) | NMR Structural Analysis of the dimer of 5MCCTCATCC | Descriptor: | 5'-D(*(MCY)P*CP*TP*CP*AP*CP*TP*CP*C)-3' | Authors: | Canalia, M, Leroy, J.-L. | Deposit date: | 2005-09-02 | Release date: | 2005-09-20 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Structure, internal motions and association-dissociation kinetics of the i-motif dimer of d(5mCCTCACTCC). Nucleic Acids Res., 33, 2005
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2AHA
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![BU of 2aha by Molmil](/molmil-images/mine/2aha) | |
1RPV
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![BU of 1rpv by Molmil](/molmil-images/mine/1rpv) | HIV-1 REV PROTEIN (RESIDUES 34-50) | Descriptor: | HIV-1 REV PROTEIN | Authors: | Scanlon, M.J, Fairlie, D.P, Craik, D.J, Englebretsen, D.R, West, M.L. | Deposit date: | 1995-05-04 | Release date: | 1995-10-15 | Last modified: | 2022-03-02 | Method: | SOLUTION NMR | Cite: | NMR solution structure of the RNA-binding peptide from human immunodeficiency virus (type 1) Rev. Biochemistry, 34, 1995
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4WEY
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![BU of 4wey by Molmil](/molmil-images/mine/4wey) | Crystal structure of E.Coli DsbA in complex with compound 17 | Descriptor: | 1,2-ETHANEDIOL, N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine, Thiol:disulfide interchange protein | Authors: | Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J. | Deposit date: | 2014-09-11 | Release date: | 2015-01-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA. Angew.Chem.Int.Ed.Engl., 54, 2015
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4WF4
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![BU of 4wf4 by Molmil](/molmil-images/mine/4wf4) | Crystal structure of E.Coli DsbA co-crystallised in complex with compound 4 | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, Thiol:disulfide interchange protein | Authors: | Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J. | Deposit date: | 2014-09-12 | Release date: | 2015-01-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA. Angew.Chem.Int.Ed.Engl., 54, 2015
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1J5I
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![BU of 1j5i by Molmil](/molmil-images/mine/1j5i) | Solution Structure of a Novel Chromoprotein Derived from Apo-Neocarzinostatin and a Synthetic Chromophore | Descriptor: | 2-HYDROXY-7-METHOXY-5-METHYL-NAPHTHALENE-1-CARBOXYLIC ACID MESO-2,5-DIHYDROXY-CYCLOPENT-3-ENYL ESTER, PROTEIN (Apo-Neocarzinostatin) | Authors: | Urbaniak, M.D, Muskett, F.W, Finucane, M.D, Caddick, S, Woolfson, D.N. | Deposit date: | 2002-05-02 | Release date: | 2002-09-11 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Solution Structure of a Novel Chromoprotein Derived from Apo-Neocarzinostatin and a Synthetic Chromophore Biochemistry, 41, 2002
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2GD3
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![BU of 2gd3 by Molmil](/molmil-images/mine/2gd3) | NMR structure of S14G-humanin in 30% TFE solution | Descriptor: | Humanin | Authors: | Benaki, D, Zikos, C, Evangelou, A, Livaniou, E, Vlassi, M, Mikros, E, Pelecanou, M. | Deposit date: | 2006-03-15 | Release date: | 2006-09-19 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Solution structure of Ser14Gly-humanin, a potent rescue factor against neuronal cell death in Alzheimer's disease. Biochem.Biophys.Res.Commun., 349, 2006
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3VQ5
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![BU of 3vq5 by Molmil](/molmil-images/mine/3vq5) | HIV-1 IN core domain in complex with N-METHYL-1-(4-METHYL-2-PHENYL-1,3-THIAZOL-5-YL)METHANAMINE | Descriptor: | CADMIUM ION, CHLORIDE ION, N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-20 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
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3VQE
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![BU of 3vqe by Molmil](/molmil-images/mine/3vqe) | HIV-1 IN core domain in complex with [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol | Descriptor: | CADMIUM ION, CHLORIDE ION, POL polyprotein, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-21 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
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3VQQ
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![BU of 3vqq by Molmil](/molmil-images/mine/3vqq) | HIV-1 integrase core domain in complex with 2,1,3-benzothiadiazol-4-amine | Descriptor: | 2,1,3-benzothiadiazol-4-amine, CADMIUM ION, POL polyprotein, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-29 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
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4WF5
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![BU of 4wf5 by Molmil](/molmil-images/mine/4wf5) | Crystal structure of E.Coli DsbA soaked with compound 4 | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, COPPER (II) ION, ... | Authors: | Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J. | Deposit date: | 2014-09-12 | Release date: | 2015-01-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA. Angew.Chem.Int.Ed.Engl., 54, 2015
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3VQ4
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![BU of 3vq4 by Molmil](/molmil-images/mine/3vq4) | Fragments bound to HIV-1 integrase | Descriptor: | (5-phenyl-1,2-oxazol-3-yl)methanol, CADMIUM ION, POL polyprotein, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-20 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
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3VQ6
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![BU of 3vq6 by Molmil](/molmil-images/mine/3vq6) | HIV-1 IN core domain in complex with (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol | Descriptor: | (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol, CADMIUM ION, POL polyprotein, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-20 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
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3VQC
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![BU of 3vqc by Molmil](/molmil-images/mine/3vqc) | HIV-1 IN core domain in complex with (5-METHYL-3-PHENYL-1,2-OXAZOL-4-YL)METHANOL | Descriptor: | (5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol, CADMIUM ION, POL polyprotein, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-21 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
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