4BTW
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![BU of 4btw by Molmil](/molmil-images/mine/4btw) | Crystal structure of human vascular adhesion protein-1 in complex with pyridazinone inhibitors | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(cyclohexylamino)-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone, ... | Authors: | Bligt-Linden, E, Pihlavisto, M, Szatmari, I, Otwinowski, Z, Smith, D.J, Lazar, L, Fulop, F, Salminen, T.A. | Deposit date: | 2013-06-19 | Release date: | 2013-12-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Novel Pyridazinone Inhibitors for Vascular Adhesion Protein- 1 (Vap-1): Old Target - New Inhibition Mode. J.Med.Chem., 56, 2013
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4BTX
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![BU of 4btx by Molmil](/molmil-images/mine/4btx) | Crystal structure of human vascular adhesion protein-1 in complex with pyridazinone inhibitors | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-isopropylamino-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone, CALCIUM ION, ... | Authors: | Bligt-Linden, E, Pihlavisto, M, Szatmari, I, Otwinowski, Z, Smith, D.J, Lazar, L, Fulop, F, Salminen, T.A. | Deposit date: | 2013-06-19 | Release date: | 2013-12-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Novel Pyridazinone Inhibitors for Vascular Adhesion Protein- 1 (Vap-1): Old Target - New Inhibition Mode. J.Med.Chem., 56, 2013
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4BTY
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![BU of 4bty by Molmil](/molmil-images/mine/4bty) | Crystal structure of human vascular adhesion protein-1 in complex with pyridazinone inhibitors | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[4-(4-methylpiperazin-1-yl)phenylamino]-2-(4-chlorophenyl)-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone, ... | Authors: | Bligt-Linden, E, Pihlavisto, M, Szatmari, I, Otwinowski, Z, Smith, D.J, Lazar, L, Fulop, F, Salminen, T.A. | Deposit date: | 2013-06-19 | Release date: | 2013-12-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Novel Pyridazinone Inhibitors for Vascular Adhesion Protein- 1 (Vap-1): Old Target - New Inhibition Mode. J.Med.Chem., 56, 2013
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3DTP
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![BU of 3dtp by Molmil](/molmil-images/mine/3dtp) | Tarantula heavy meromyosin obtained by flexible docking to Tarantula muscle thick filament Cryo-EM 3D-MAP | Descriptor: | Myosin II regulatory light chain, Myosin light polypeptide 6, Myosin-11,Myosin-7 | Authors: | Alamo, L, Wriggers, W, Pinto, A, Bartoli, F, Salazar, L, Zhao, F.Q, Craig, R, Padron, R. | Deposit date: | 2008-07-15 | Release date: | 2008-10-07 | Last modified: | 2020-01-29 | Method: | ELECTRON MICROSCOPY (20 Å) | Cite: | Three-Dimensional Reconstruction of Tarantula Myosin Filaments Suggests How Phosphorylation May Regulate Myosin Activity J.Mol.Biol., 384, 2008
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2MTW
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![BU of 2mtw by Molmil](/molmil-images/mine/2mtw) | Evidence supporting the hypothesis that specifically modifying a malaria peptide to fit into HLA-DR 1*03 molecules induces antibody production and protection | Descriptor: | Erythrocyte-binding antigen 175 | Authors: | Cifuentes, G, Salazar, L, Vargas, L, Parra, C, Vanegas, M, Cortes, J, Sandoval, M, Patarroyo, M.E. | Deposit date: | 2014-09-01 | Release date: | 2015-02-04 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Evidence supporting the hypothesis that specifically modifying a malaria peptide to fit HLA-DR 1*03 molecules induces antibody production and protection To be Published
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2MTX
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![BU of 2mtx by Molmil](/molmil-images/mine/2mtx) | |
8OJM
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![BU of 8ojm by Molmil](/molmil-images/mine/8ojm) | Galectin-3 in complex with 2,6-anhydro-3-deoxy-3-S-(beta-D-galactopyranosyl)-3-thio-D-glycero-D-galacto-heptonamide | Descriptor: | (2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxane-2-carboxamide, 1-thio-beta-D-galactopyranose, Galectin-3, ... | Authors: | Tsagkarakou, A.S, Leonidas, D.D. | Deposit date: | 2023-03-24 | Release date: | 2023-09-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Strong Binding of C -Glycosylic1,2-Thiodisaccharides to Galectin-3─Enthalpy-Driven Affinity Enhancement by Water-Mediated Hydrogen Bonds. J.Med.Chem., 66, 2023
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8OJI
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![BU of 8oji by Molmil](/molmil-images/mine/8oji) | Galectin-3 in complex with Methyl 2,6-anhydro-3-deoxy-3-S-(b-D-galactopyranosyl)-3-thio-D-glycero-L-altro-heptonate | Descriptor: | 1-thio-beta-D-galactopyranose, CHLORIDE ION, Galectin-3, ... | Authors: | Tsagkarakou, A.S, Leonidas, D.D. | Deposit date: | 2023-03-24 | Release date: | 2023-09-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Strong Binding of C -Glycosylic1,2-Thiodisaccharides to Galectin-3─Enthalpy-Driven Affinity Enhancement by Water-Mediated Hydrogen Bonds. J.Med.Chem., 66, 2023
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8OJK
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![BU of 8ojk by Molmil](/molmil-images/mine/8ojk) | Galectin-3 in complex with 2,6-anhydro-3-deoxy-3-S-(beta-D-galactopyranosyl)-3-thio-D-glycero-L-altro-heptonamide | Descriptor: | (2~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxane-2-carboxamide, 1-thio-beta-D-galactopyranose, Galectin-3, ... | Authors: | Tsagkarakou, A.S, Leonidas, D.D. | Deposit date: | 2023-03-24 | Release date: | 2023-09-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Strong Binding of C -Glycosylic1,2-Thiodisaccharides to Galectin-3─Enthalpy-Driven Affinity Enhancement by Water-Mediated Hydrogen Bonds. J.Med.Chem., 66, 2023
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8OJO
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![BU of 8ojo by Molmil](/molmil-images/mine/8ojo) | Galectin-3 in complex with 2,6-Anhydro-5-S-(beta-D-galactopyranosyl)-5-thio-D-altritol | Descriptor: | 1-deoxy-alpha-D-mannopyranose, 1-thio-beta-D-galactopyranose, Galectin-3, ... | Authors: | Tsagkarakou, A.S, Leonidas, D.D. | Deposit date: | 2023-03-24 | Release date: | 2023-09-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Strong Binding of C -Glycosylic1,2-Thiodisaccharides to Galectin-3─Enthalpy-Driven Affinity Enhancement by Water-Mediated Hydrogen Bonds. J.Med.Chem., 66, 2023
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8PPN
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![BU of 8ppn by Molmil](/molmil-images/mine/8ppn) | |
2MU9
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![BU of 2mu9 by Molmil](/molmil-images/mine/2mu9) | Changing ABRA protein peptide to fit the HLA-DR B1*0301 molecule renders it protection-inducing | Descriptor: | P101/acidic basic repeat antigen | Authors: | Salazar, L, Alba, M, Curtidor, H, Bermudez, A, Vargas, L, Rivera, Z, Patarroyo, M. | Deposit date: | 2014-09-04 | Release date: | 2015-09-16 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Changing ABRA protein peptide to fit into the HLA-DRbeta1*0301 molecule renders it protection-inducing. Biochem.Biophys.Res.Commun., 322, 2004
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2MUG
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![BU of 2mug by Molmil](/molmil-images/mine/2mug) | Protective cellular immunity against P. falciparum malaria merozoite is associated with a different P7 and P8 residue orientation in the MHC-peptide-TCR complex | Descriptor: | Serine-repeat antigen protein | Authors: | Patarroyo, M, Salazar, L, Cifuentes, G, Lozano, J, Delgado, G, Rivera, Z, Rosas, J, Vargas, L. | Deposit date: | 2014-09-09 | Release date: | 2014-10-01 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Protective cellular immunity against P. falciparum malaria merozoites is associated with a different P7 and P8 residue orientation in the MHC-peptide-TCR complex. Biochimie, 88, 2006
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5TBY
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![BU of 5tby by Molmil](/molmil-images/mine/5tby) | HUMAN BETA CARDIAC HEAVY MEROMYOSIN INTERACTING-HEADS MOTIF OBTAINED BY HOMOLOGY MODELING (USING SWISS-MODEL) OF HUMAN SEQUENCE FROM APHONOPELMA HOMOLOGY MODEL (PDB-3JBH), RIGIDLY FITTED TO HUMAN BETA-CARDIAC NEGATIVELY STAINED THICK FILAMENT 3D-RECONSTRUCTION (EMD-2240) | Descriptor: | Myosin light chain 3, Myosin regulatory light chain 2, ventricular/cardiac muscle isoform, ... | Authors: | ALAMO, L, WARE, J.S, PINTO, A, GILLILAN, R.E, SEIDMAN, J.G, SEIDMAN, C.E, PADRON, R. | Deposit date: | 2016-09-13 | Release date: | 2017-06-07 | Last modified: | 2020-01-08 | Method: | ELECTRON MICROSCOPY (20 Å) | Cite: | Effects of myosin variants on interacting-heads motif explain distinct hypertrophic and dilated cardiomyopathy phenotypes. Elife, 6, 2017
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3JAX
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![BU of 3jax by Molmil](/molmil-images/mine/3jax) | Heavy meromyosin from Schistosoma mansoni muscle thick filament by negative stain EM | Descriptor: | myosin 2 heavy chain, myosin regulatory light chain, smooth muscle myosin essential light chain | Authors: | Sulbaran, G, Alamo, L, Pinto, A, Marquez, G, Mendez, F, Padron, R, Craig, R. | Deposit date: | 2015-07-03 | Release date: | 2015-10-07 | Last modified: | 2018-07-18 | Method: | ELECTRON MICROSCOPY (23 Å) | Cite: | An invertebrate smooth muscle with striated muscle myosin filaments. Proc.Natl.Acad.Sci.USA, 112, 2015
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3JBH
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![BU of 3jbh by Molmil](/molmil-images/mine/3jbh) | TWO HEAVY MEROMYOSIN INTERACTING-HEADS MOTIFS FLEXIBLE DOCKED INTO TARANTULA THICK FILAMENT 3D-MAP ALLOWS IN DEPTH STUDY OF INTRA- AND INTERMOLECULAR INTERACTIONS | Descriptor: | MYOSIN 2 ESSENTIAL LIGHT CHAIN STRIATED MUSCLE, MYOSIN 2 HEAVY CHAIN STRIATED MUSCLE, MYOSIN 2 REGULATORY LIGHT CHAIN STRIATED MUSCLE | Authors: | Alamo, L, Qi, D, Wriggers, W, Pinto, A, Zhu, J, Bilbao, A, Gillilan, R.E, Hu, S, Padron, R. | Deposit date: | 2015-09-01 | Release date: | 2016-03-09 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (20 Å) | Cite: | Conserved Intramolecular Interactions Maintain Myosin Interacting-Heads Motifs Explaining Tarantula Muscle Super-Relaxed State Structural Basis. J. Mol. Biol., 428, 2016
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2MUE
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![BU of 2mue by Molmil](/molmil-images/mine/2mue) | Structure Immunogenicity and Protectivity Relationship for the 1585 Malarial Peptide and Its Substitution Analogues | Descriptor: | Merozoite surface protein 1 | Authors: | Espejo, F, Cubillos, M, Salazar, L, Guzman, F, Urquiza, M, Ocampo, M, Silva, Y, Rodriguez, R, Lioy, E, Patarroyo, M. | Deposit date: | 2014-09-08 | Release date: | 2014-10-08 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structure, Immunogenicity, and Protectivity Relationship for the 1585 Malarial Peptide and Its Substitution Analogues. Angew.Chem.Int.Ed.Engl., 40, 2001
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8F13
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![BU of 8f13 by Molmil](/molmil-images/mine/8f13) | Structure of the MDM2 P53 binding domain in complex with H103, an all-D Helicon Polypeptide, alternative C-terminus | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, E3 ubiquitin-protein ligase Mdm2, ... | Authors: | Li, K, Callahan, A.J, Travaline, T.L, Tokareva, O.S, Swiecicki, J.-M, Verdine, G.L, Pentelute, B.L, McGee, J.H. | Deposit date: | 2022-11-04 | Release date: | 2023-02-15 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Single-Shot Flow Synthesis of D-Proteins for Mirror-Image Phage Display Chemrxiv, 2023
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8F12
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![BU of 8f12 by Molmil](/molmil-images/mine/8f12) | Structure of the MDM2 P53 binding domain in complex with H103, an all-D Helicon Polypeptide | Descriptor: | CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2, H103, ... | Authors: | Li, K, Callahan, A.J, Travaline, T.L, Tokareva, O.S, Swiecicki, J.-M, Verdine, G.L, Pentelute, B.L, McGee, J.H. | Deposit date: | 2022-11-04 | Release date: | 2023-02-15 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Single-Shot Flow Synthesis of D-Proteins for Mirror-Image Phage Display Chemrxiv, 2023
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8F17
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![BU of 8f17 by Molmil](/molmil-images/mine/8f17) | Structure of the STUB1 TPR domain in complex with H204, an all-D Helicon Polypeptide | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase CHIP, N,N'-(1,4-phenylene)diacetamide, ... | Authors: | Li, K, Callahan, A.J, Travaline, T.L, Tokareva, O.S, Swiecicki, J.-M, Verdine, G.L, Pentelute, B.L, McGee, J.H. | Deposit date: | 2022-11-04 | Release date: | 2023-02-15 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Single-Shot Flow Synthesis of D-Proteins for Mirror-Image Phage Display Chemrxiv, 2023
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8F10
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![BU of 8f10 by Molmil](/molmil-images/mine/8f10) | Structure of the MDM2 P53 binding domain in complex with H102, an all-D Helicon Polypeptide | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2, ... | Authors: | Li, K, Callahan, A.J, Travaline, T.L, Tokareva, O.S, Swiecicki, J.-M, Verdine, G.L, Pentelute, B.L, McGee, J.H. | Deposit date: | 2022-11-04 | Release date: | 2023-02-15 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Single-Shot Flow Synthesis of D-Proteins for Mirror-Image Phage Display Chemrxiv, 2023
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8F0Z
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![BU of 8f0z by Molmil](/molmil-images/mine/8f0z) | Structure of the MDM2 P53 binding domain in complex with H101, an all-D Helicon Polypeptide | Descriptor: | CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2, H101, ... | Authors: | Li, K, Callahan, A.J, Travaline, T.L, Tokareva, O.S, Swiecicki, J.-M, Verdine, G.L, Pentelute, B.L, McGee, J.H. | Deposit date: | 2022-11-04 | Release date: | 2023-02-15 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Single-Shot Flow Synthesis of D-Proteins for Mirror-Image Phage Display Chemrxiv, 2023
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5T9W
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![BU of 5t9w by Molmil](/molmil-images/mine/5t9w) | Discovery of a Potent Cyclophilin Inhibitor (Compound 5) based on Structural Simplification of Sanglifehrin A | Descriptor: | 3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone, Peptidyl-prolyl cis-trans isomerase A | Authors: | Appleby, T.C, Steadman, V, Pettit, P, Schmitz, U, Mackman, R.L, Schultz, B. | Deposit date: | 2016-09-09 | Release date: | 2017-01-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J. Med. Chem., 60, 2017
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5T9U
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![BU of 5t9u by Molmil](/molmil-images/mine/5t9u) | Discovery of a Potent Cyclophilin Inhibitor (Compound 3) based on Structural Simplification of Sanglifehrin A | Descriptor: | 3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone, Peptidyl-prolyl cis-trans isomerase A | Authors: | Appleby, T.C, Steadman, V, Pettit, S, Schmitz, U, Mackman, R.L, Schultz, B. | Deposit date: | 2016-09-09 | Release date: | 2017-01-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.301 Å) | Cite: | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J. Med. Chem., 60, 2017
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5T9Z
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![BU of 5t9z by Molmil](/molmil-images/mine/5t9z) | Discovery of a Potent Cyclophilin Inhibitor (Compound 6) based on Structural Simplification of Sanglifehrin A | Descriptor: | 11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | Authors: | Appleby, T.C, Steadman, V, Pettit, S, Schmitz, U, Mackman, R.L, Schultz, B. | Deposit date: | 2016-09-09 | Release date: | 2017-01-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J. Med. Chem., 60, 2017
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