8DC1
 
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2ICA
 | | CD11a (LFA1) I-domain complexed with BMS-587101 aka 5-[(5S, 9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro [4.4]non-7-yl]methyl]-3-thiophenecarboxylicacid | | Descriptor: | 5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]METHYL]-3-THIOPHENECARBOXYLICACID, Integrin alpha-L | | Authors: | Sheriff, S, Einspahr, H. | | Deposit date: | 2006-09-12 | | Release date: | 2006-12-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Discovery and Development of 5-[(5S,9R)-9- (4-Cyanophenyl)-3-(3,5-dichlorophenyl)-1- methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non- 7-yl-methyl]-3-thiophenecarboxylic acid (BMS-587101)-A Small Molecule Antagonist Leukocyte Function Associated Antigen-1.
J.Med.Chem., 49, 2006
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7ZPG
 | | CRYSTAL STRUCTURE OF HUMAN MONOGLYCERIDE LIPASE WITH LIGAND | | Descriptor: | Monoglyceride lipase, [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone | | Authors: | Kemble, A, Hornsperger, B, Ruf, I, Richter, H, Benz, J, Kuhn, B, Heer, D, Wittwer, M, Engelhardt, B, Grether, U, Collin, L, Leibrock, L. | | Deposit date: | 2022-04-27 | | Release date: | 2022-09-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | A potent and selective inhibitor for the modulation of MAGL activity in the neurovasculature.
Plos One, 17, 2022
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3M6F
 | | CD11A I-domain complexed with 6-((5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7- TRIAZASPIRO[4.4]NON-7-YL)NICOTINIC ACID | | Descriptor: | 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid, Integrin alpha-L, NITRATE ION | | Authors: | Sheriff, S. | | Deposit date: | 2010-03-15 | | Release date: | 2010-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Small molecule antagonist of leukocyte function associated antigen-1 (LFA-1): structure-activity relationships leading to the identification of 6-((5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)nicotinic acid (BMS-688521).
J.Med.Chem., 53, 2010
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2O7N
 | | CD11A (LFA1) I-domain complexed with 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile | | Descriptor: | 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile, Integrin alpha-L | | Authors: | Sheriff, S. | | Deposit date: | 2006-12-11 | | Release date: | 2007-03-20 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Design of LFA-1 antagonists based on a 2,3-dihydro-1H-pyrrolizin-5(7aH)-one scaffold.
Bioorg.Med.Chem.Lett., 17, 2007
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5UVD
 | | Crystal structure of an antigenic nucleotidyltransferase-like protein from Paracoccidioides brasiliensis | | Descriptor: | MAGNESIUM ION, Nucleotidyltransferase-like protein | | Authors: | Nagem, R.A.P, Costa, M.A.F, Rodrigues, F.T.G, Coitinho, J.B.C. | | Deposit date: | 2017-02-20 | | Release date: | 2018-01-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structural and immunological characterization of a new nucleotidyltransferase-like antigen from Paracoccidioides brasiliensis.
Mol.Immunol., 112, 2019
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3GRG
 | | Crystal structure of the F87M/L110M mutant of human transthyretin at pH 7.5 | | Descriptor: | ACETATE ION, GLYCEROL, Transthyretin, ... | | Authors: | Palmieri, L.C, Freire, J.B.B, Foguel, D, Lima, L.M.T.R. | | Deposit date: | 2009-03-25 | | Release date: | 2010-04-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Novel Zn2+-binding sites in human transthyretin: implications for amyloidogenesis and retinol-binding protein recognition.
J.Biol.Chem., 285, 2010
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3GRB
 | | Crystal structure of the F87M/L110M mutant of human transthyretin at pH 6.5 | | Descriptor: | ACETATE ION, GLYCEROL, Transthyretin, ... | | Authors: | Palmieri, L.C, Freire, J.B.B, Foguel, D, Lima, L.M.T.R. | | Deposit date: | 2009-03-25 | | Release date: | 2010-04-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Novel Zn2+-binding sites in human transthyretin: implications for amyloidogenesis and retinol-binding protein recognition.
J.Biol.Chem., 285, 2010
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3GWS
 | | Crystal Structure of T3-Bound Thyroid Hormone Receptor | | Descriptor: | 3,5,3'TRIIODOTHYRONINE, Thyroid hormone receptor beta | | Authors: | Nascimento, A.S, Dias, S.M.G, Nunes, F.M, Aparicio, R, Polikarpov, I, Baxter, J.D, Webb, P. | | Deposit date: | 2009-04-01 | | Release date: | 2009-04-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural rearrangements in the thyroid hormone receptor hinge domain and their putative role in the receptor function
J.Mol.Biol., 360, 2006
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3GPS
 | | Crystal structure of the F87M/L110M mutant of human transthyretin at pH 5.5 | | Descriptor: | ACETATE ION, GLYCEROL, Transthyretin, ... | | Authors: | Palmieri, L.C, Freire, J.B.B, Foguel, D, Lima, L.M.T.R. | | Deposit date: | 2009-03-23 | | Release date: | 2010-04-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Novel Zn2+-binding sites in human transthyretin: implications for amyloidogenesis and retinol-binding protein recognition.
J.Biol.Chem., 285, 2010
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2GOJ
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2GPC
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3KGS
 | | V30M mutant human transthyretin (TTR) (apoV30M) pH 7.5 | | Descriptor: | Transthyretin | | Authors: | Trivella, D.B, Polikarpov, I. | | Deposit date: | 2009-10-29 | | Release date: | 2010-03-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Conformational differences between the wild type and V30M mutant transthyretin modulate its binding to genistein: implications to tetramer stability and ligand-binding.
J.Struct.Biol., 170, 2010
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3KGT
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3KGU
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8PTQ
 | | COMPLEX CRYSTAL STRUCTURE OF MUTANT HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND 5l | | Descriptor: | 1,2-ETHANEDIOL, Monoglyceride lipase, methyl 4-[(2~{S},3~{R})-3-(4-fluorophenyl)-1-(1-methanoylpiperidin-4-yl)-4-oxidanylidene-azetidin-2-yl]benzoate | | Authors: | Butini, S, Grether, U, Benz, J, Leibrock, L, Maramai, S, Papa, A, Carullo, G, Federico, S, Grillo, A, Di Guglielmo, B, Lamponi, S, Gemma, S, Campiani, G. | | Deposit date: | 2023-07-14 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization.
J.Med.Chem., 67, 2024
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8PTC
 | | COMPLEX CRYSTAL STRUCTURE OF MUTANT HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND 5d | | Descriptor: | 1,2-ETHANEDIOL, 4-[(3~{R},4~{S})-2-oxidanylidene-3,4-diphenyl-azetidin-1-yl]piperidine-1-carbaldehyde, Monoglyceride lipase | | Authors: | Butini, S, Benz, J, Grether, U, Leibrock, L, Papa, A, Maramai, S, Carullo, G, Federico, S, Grillo, A, Di Guglielmo, B, Lamponi, S, Gemma, S, Campiani, G. | | Deposit date: | 2023-07-14 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization.
J.Med.Chem., 67, 2024
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8PTR
 | | COMPLEX CRYSTAL STRUCTURE OF MUTANT HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND 5r | | Descriptor: | (3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[1-(benzotriazol-1-ylcarbonyl)piperidin-4-yl]-3-(3-fluorophenyl)azetidin-2-one, 1,2-ETHANEDIOL, Monoglyceride lipase | | Authors: | Butini, S, Benz, J, Grether, U, Leibrock, L, Papa, A, Maramai, S, Carullo, G, Federico, S, Grillo, A, Di Guglielmo, B, Lamponi, S, Gemma, S, Campiani, G. | | Deposit date: | 2023-07-14 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization.
J.Med.Chem., 67, 2024
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3NEE
 | | Wild type human transthyretin (TTR) complexed with GC-1 (TTRwt:GC-1) | | Descriptor: | GLYCEROL, Transthyretin, {4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid | | Authors: | Trivella, D.B.B, Polikarpov, I. | | Deposit date: | 2010-06-08 | | Release date: | 2010-11-24 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The binding of synthetic triiodo l-thyronine analogs to human transthyretin: molecular basis of cooperative and non-cooperative ligand recognition.
J.Struct.Biol., 173, 2011
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3NEX
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3NES
 | | V30M mutant human transthyretin (TTR) complexed with GC-1 (V30M:GC-1) | | Descriptor: | GLYCEROL, Transthyretin, {4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid | | Authors: | Trivella, D.B.B, Polikarpov, I. | | Deposit date: | 2010-06-09 | | Release date: | 2010-11-24 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The binding of synthetic triiodo l-thyronine analogs to human transthyretin: molecular basis of cooperative and non-cooperative ligand recognition.
J.Struct.Biol., 173, 2011
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3NEO
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4BD4
 | | Monomeric Human Cu,Zn Superoxide dismutase, loops IV and VII deleted, apo form, mutant H43F | | Descriptor: | GLYCEROL, SUPEROXIDE DISMUTASE [CU-ZN] | | Authors: | Awad, W, Saraboji, K, Danielsson, J, Lang, L, Kurnik, M, Marklund, S.L, Oliveberg, M, Logan, D.T. | | Deposit date: | 2012-10-04 | | Release date: | 2013-02-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Global Structural Motions from the Strain of a Single Hydrogen Bond.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4BCZ
 | | Monomeric Human Cu,Zn Superoxide dismutase, loops IV and VII deleted, apo form. | | Descriptor: | SUPEROXIDE DISMUTASE [CU-ZN] | | Authors: | Saraboji, K, Awad, W, Danielsson, J, Lang, L, Kurnik, M, Marklund, S.L, Oliveberg, M, Logan, D.T. | | Deposit date: | 2012-10-03 | | Release date: | 2013-02-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Global Structural Motions from the Strain of a Single Hydrogen Bond.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4BCY
 | | Monomeric Human Cu,Zn Superoxide dismutase, mutation H43F | | Descriptor: | CADMIUM ION, CHLORIDE ION, COPPER (II) ION, ... | | Authors: | Awad, W, Saraboji, K, Danielsson, J, Lang, L, Kurnik, M, Marklund, S.L, Oliveberg, M, Logan, D.T. | | Deposit date: | 2012-10-03 | | Release date: | 2013-02-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.272 Å) | | Cite: | Global Structural Motions from the Strain of a Single Hydrogen Bond.
Proc.Natl.Acad.Sci.USA, 110, 2013
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