5UFR
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![BU of 5ufr by Molmil](/molmil-images/mine/5ufr) | Structure of RORgt bound to | Descriptor: | (S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol, Nuclear receptor ROR-gamma | Authors: | Spurlino, J, Abad, M. | Deposit date: | 2017-01-05 | Release date: | 2017-04-05 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.068 Å) | Cite: | Identification and structure activity relationships of quinoline tertiary alcohol modulators of ROR gamma t. Bioorg. Med. Chem. Lett., 27, 2017
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6VSW
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![BU of 6vsw by Molmil](/molmil-images/mine/6vsw) | Optimization and biological evaluation of thiazole-bis-amide inverse agonists of RORgt | Descriptor: | 5-(2,3-dichloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phenyl)-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide, RAR-related orphan receptor C | Authors: | Spurlino, J, Milligan, C. | Deposit date: | 2020-02-12 | Release date: | 2020-05-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.202 Å) | Cite: | Optimization and biological evaluation of thiazole-bis-amide inverse agonists of ROR gamma t. Bioorg.Med.Chem.Lett., 30, 2020
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1T4U
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![BU of 1t4u by Molmil](/molmil-images/mine/1t4u) | Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin | Descriptor: | 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER, Hirudin IIIA, Prothrombin | Authors: | Spurlino, J. | Deposit date: | 2004-04-30 | Release date: | 2005-03-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis BIOORG.MED.CHEM.LETT., 14, 2004
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1T4V
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![BU of 1t4v by Molmil](/molmil-images/mine/1t4v) | Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin | Descriptor: | Hirudin IIIA, N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE, Prothrombin | Authors: | Spurlino, J. | Deposit date: | 2004-04-30 | Release date: | 2005-03-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis BIOORG.MED.CHEM.LETT., 14, 2004
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1G35
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![BU of 1g35 by Molmil](/molmil-images/mine/1g35) | CRYSTAL STRUCTURE OF HIV-1 PROTEASE IN COMPLEX WITH INHIBITOR, AHA024 | Descriptor: | 2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-HYDROXYMETHYL-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1LAMBDA6-[1,2,7]THIADIAZEPANE-4,5-DIOL, HIV-1 PROTEASE | Authors: | Lindberg, J, Unge, T. | Deposit date: | 2000-10-23 | Release date: | 2001-06-06 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Synthesis and comparative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors. J.Med.Chem., 44, 2001
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1G2K
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![BU of 1g2k by Molmil](/molmil-images/mine/1g2k) | HIV-1 PROTEASE WITH CYCLIC SULFAMIDE INHIBITOR, AHA047 | Descriptor: | 3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMIDE, PROTEASE RETROPEPSIN | Authors: | Lindberg, J, Unge, T. | Deposit date: | 2000-10-20 | Release date: | 2001-06-01 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Synthesis and comparative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors. J.Med.Chem., 44, 2001
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3DM6
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![BU of 3dm6 by Molmil](/molmil-images/mine/3dm6) | Beta-secretase 1 complexed with statine-based inhibitor | Descriptor: | 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid, Beta-secretase 1, ISOPROPYL ALCOHOL | Authors: | Lindberg, J, Borkakoti, N, Nystrom, S. | Deposit date: | 2008-06-30 | Release date: | 2008-12-16 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Design, synthesis and SAR of potent statine-based BACE-1 inhibitors: exploration of P1 phenoxy and benzyloxy residues Bioorg.Med.Chem., 16, 2008
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6CVH
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![BU of 6cvh by Molmil](/molmil-images/mine/6cvh) | Identification and biological evaluation of thiazole-based inverse agonists of RORgt | Descriptor: | Nuclear receptor ROR-gamma, trans-3-({4-(cyclohexylmethyl)-5-[3-(1-methylcyclopropyl)-5-{[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl}phenyl]-1,3-thiazole-2-carbonyl}amino)cyclobutane-1-carboxylic acid | Authors: | Spurlino, J, Milligan, C. | Deposit date: | 2018-03-28 | Release date: | 2018-04-25 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Identification and biological evaluation of thiazole-based inverse agonists of ROR gamma t. Bioorg. Med. Chem. Lett., 28, 2018
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4DPF
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![BU of 4dpf by Molmil](/molmil-images/mine/4dpf) | BACE-1 in complex with a HEA-macrocyclic type inhibitor | Descriptor: | Beta-secretase 1, N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide | Authors: | Lindberg, J, Borkakoti, N, Derbyshire, D. | Deposit date: | 2012-02-13 | Release date: | 2012-07-11 | Last modified: | 2013-01-02 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes. Bioorg.Med.Chem., 20, 2012
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4DPI
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![BU of 4dpi by Molmil](/molmil-images/mine/4dpi) | BACE-1 in complex with HEA-macrocyclic inhibitor, MV078512 | Descriptor: | (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione, Beta-secretase 1 | Authors: | Lindberg, J, Borkakoti, N, Derbyshire, D. | Deposit date: | 2012-02-13 | Release date: | 2012-07-11 | Last modified: | 2013-01-02 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes. Bioorg.Med.Chem., 20, 2012
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4EO4
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![BU of 4eo4 by Molmil](/molmil-images/mine/4eo4) | Crystal structure of the yeast mitochondrial threonyl-tRNA synthetase (MST1) in complex with seryl sulfamoyl adenylate | Descriptor: | 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE, Threonine--tRNA ligase, mitochondrial, ... | Authors: | Peterson, K.M, Ling, J, Simonovic, I, Soll, D, Simonovic, M. | Deposit date: | 2012-04-13 | Release date: | 2012-07-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | The mechanism of pre-transfer editing in yeast mitochondrial threonyl-tRNA synthetase. J.Biol.Chem., 287, 2012
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2R2M
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![BU of 2r2m by Molmil](/molmil-images/mine/2r2m) | 2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors | Descriptor: | Hirudin-3A, N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide, Thrombin heavy chain, ... | Authors: | Spurlino, J. | Deposit date: | 2007-08-27 | Release date: | 2008-08-26 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors Bioorg.Med.Chem.Lett., 17, 2007
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3UGQ
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![BU of 3ugq by Molmil](/molmil-images/mine/3ugq) | Crystal structure of the apo form of the yeast mitochondrial threonyl-tRNA synthetase determined at 2.1 Angstrom resolution | Descriptor: | POTASSIUM ION, SULFATE ION, Threonyl-tRNA synthetase, ... | Authors: | Peterson, K.M, Ling, J, Simonovic, I, Cho, C, Soll, D, Simonovic, M. | Deposit date: | 2011-11-02 | Release date: | 2012-02-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Yeast mitochondrial threonyl-tRNA synthetase recognizes tRNA isoacceptors by distinct mechanisms and promotes CUN codon reassignment. Proc.Natl.Acad.Sci.USA, 109, 2012
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3UGT
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![BU of 3ugt by Molmil](/molmil-images/mine/3ugt) | Crystal structure of the yeast mitochondrial threonyl-tRNA synthetase - orthorhombic crystal form | Descriptor: | Threonyl-tRNA synthetase, mitochondrial, ZINC ION | Authors: | Peterson, K.M, Ling, J, Simonovic, I, Cho, C, Soll, D, Simonovic, M. | Deposit date: | 2011-11-02 | Release date: | 2012-02-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Yeast mitochondrial threonyl-tRNA synthetase recognizes tRNA isoacceptors by distinct mechanisms and promotes CUN codon reassignment. Proc.Natl.Acad.Sci.USA, 109, 2012
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3UH0
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![BU of 3uh0 by Molmil](/molmil-images/mine/3uh0) | Crystal structure of the yeast mitochondrial threonyl-tRNA synthetase (MST1) in complex with threonyl sulfamoyl adenylate | Descriptor: | 5'-O-(N-(L-THREONYL)-SULFAMOYL)ADENOSINE, SULFATE ION, Threonyl-tRNA synthetase, ... | Authors: | Peterson, K.M, Ling, J, Simonovic, I, Cho, C, Soll, D, Simonovic, M. | Deposit date: | 2011-11-03 | Release date: | 2012-02-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Yeast mitochondrial threonyl-tRNA synthetase recognizes tRNA isoacceptors by distinct mechanisms and promotes CUN codon reassignment. Proc.Natl.Acad.Sci.USA, 109, 2012
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4W2E
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![BU of 4w2e by Molmil](/molmil-images/mine/4w2e) | Crystal structure of Elongation Factor 4 (EF4/LepA) bound to the Thermus thermophilus 70S ribosome | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Gagnon, M.G, Lin, J, Steitz, T.A. | Deposit date: | 2014-06-04 | Release date: | 2014-10-01 | Last modified: | 2023-07-26 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structure of elongation factor 4 bound to a clockwise ratcheted ribosome. Science, 345, 2014
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2GAS
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![BU of 2gas by Molmil](/molmil-images/mine/2gas) | Crystal Structure of Isoflavone Reductase | Descriptor: | isoflavone reductase | Authors: | Wang, X, He, X, Lin, J, Shao, H, Chang, Z, Dixon, R.A. | Deposit date: | 2006-03-09 | Release date: | 2006-04-25 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal Structure of Isoflavone Reductase from Alfalfa (Medicago sativa L.) J.Mol.Biol., 358, 2006
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1MVR
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![BU of 1mvr by Molmil](/molmil-images/mine/1mvr) | Decoding Center & Peptidyl transferase center from the X-ray structure of the Thermus thermophilus 70S ribosome, aligned to the low resolution Cryo-EM map of E.coli 70S Ribosome | Descriptor: | 30S RIBOSOMAL PROTEIN S12, 50S ribosomal protein L11, Helix 34 of 16S rRNA, ... | Authors: | Rawat, U.B, Zavialov, A.V, Sengupta, J, Valle, M, Grassucci, R.A, Linde, J, Vestergaard, B, Ehrenberg, M, Frank, J. | Deposit date: | 2002-09-26 | Release date: | 2003-04-01 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (12.8 Å) | Cite: | A cryo-electron microscopic study of ribosome-bound termination factor RF2 Nature, 421, 2003
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4V0J
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![BU of 4v0j by Molmil](/molmil-images/mine/4v0j) | The channel-block Ser202Glu, Thr104Lys double mutant of Stearoyl-ACP- Desaturase from Castor bean (Ricinus communis) | Descriptor: | ACYL-[ACYL-CARRIER-PROTEIN] DESATURASE, CHLOROPLASTIC, FE (II) ION, ... | Authors: | Moche, M, Guy, J, Whittle, E, Lindqvist, Y, Shanklin, J. | Deposit date: | 2014-09-17 | Release date: | 2015-08-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Half-of-the-Sites Reactivity of the Castor Delta9-18:0-Acp Desaturase. Plant Physiol., 169, 2015
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6U4J
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![BU of 6u4j by Molmil](/molmil-images/mine/6u4j) | Crystal structure of IDH1 R132H mutant in complex with FT-2102 | Descriptor: | 5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile, CHLORIDE ION, CITRATE ANION, ... | Authors: | Toms, A.V, Lin, J. | Deposit date: | 2019-08-25 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Structure-Based Design and Identification of FT-2102 (Olutasidenib), a Potent Mutant-Selective IDH1 Inhibitor. J.Med.Chem., 63, 2020
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1VRU
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![BU of 1vru by Molmil](/molmil-images/mine/1vru) | HIGH RESOLUTION STRUCTURES OF HIV-1 RT FROM FOUR RT-INHIBITOR COMPLEXES | Descriptor: | ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE, HIV-1 REVERSE TRANSCRIPTASE | Authors: | Ren, J, Esnouf, R, Garman, E, Somers, D, Ross, C, Kirby, I, Keeling, J, Darby, G, Jones, Y, Stuart, D, Stammers, D. | Deposit date: | 1995-04-19 | Release date: | 1996-04-03 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | High resolution structures of HIV-1 RT from four RT-inhibitor complexes. Nat.Struct.Biol., 2, 1995
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1VRT
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![BU of 1vrt by Molmil](/molmil-images/mine/1vrt) | HIGH RESOLUTION STRUCTURES OF HIV-1 RT FROM FOUR RT-INHIBITOR COMPLEXES | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 REVERSE TRANSCRIPTASE, MAGNESIUM ION | Authors: | Ren, J, Esnouf, R, Garman, E, Somers, D, Ross, C, Kirby, I, Keeling, J, Darby, G, Jones, Y, Stuart, D, Stammers, D. | Deposit date: | 1995-04-19 | Release date: | 1996-04-03 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | High resolution structures of HIV-1 RT from four RT-inhibitor complexes. Nat.Struct.Biol., 2, 1995
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5J8B
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![BU of 5j8b by Molmil](/molmil-images/mine/5j8b) | Crystal structure of Elongation Factor 4 (EF-4/LepA) in complex with GDPCP bound to the Thermus thermophilus 70S ribosome | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Gagnon, M.G, Lin, J, Steitz, T.A. | Deposit date: | 2016-04-07 | Release date: | 2016-05-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Elongation factor 4 remodels the A-site tRNA on the ribosome. Proc.Natl.Acad.Sci.USA, 113, 2016
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8BLT
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![BU of 8blt by Molmil](/molmil-images/mine/8blt) | Structure of Lactobacillus salivarius (Ls) bile salt hydrolase(BSH) in complex with taurocholate (TCA) | Descriptor: | Bile salt hydrolase, TAUROCHOLIC ACID | Authors: | Karlov, D.S, Long, S.L, Zeng, X, Xu, F, Lal, K, Cao, L, Hayoun, K, Lin, J, Joyce, S.A, Tikhonova, I.G. | Deposit date: | 2022-11-10 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Characterization of the mechanism of bile salt hydrolase substrate specificity by experimental and computational analyses. Structure, 31, 2023
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8BLS
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![BU of 8bls by Molmil](/molmil-images/mine/8bls) | Structure of Lactobacillus salivarius (Ls) bile salt hydrolase(BSH) in complex with Glycocholate (GCA) | Descriptor: | Bile salt hydrolase, GLYCOCHOLIC ACID | Authors: | Karlov, D.S, Long, S.L, Zeng, X, Xu, F, Lal, K, Cao, L, Hayoun, K, Lin, J, Joyce, S.A, Tikhonova, I.G. | Deposit date: | 2022-11-10 | Release date: | 2023-03-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Characterization of the mechanism of bile salt hydrolase substrate specificity by experimental and computational analyses. Structure, 31, 2023
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