4PE7
 
 | | Crystal Structure of Calcium-loaded S100B bound to SC1982 | | Descriptor: | (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one, CALCIUM ION, Protein S100-B | | Authors: | Cavalier, M.C, Pierce, A.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J. | | Deposit date: | 2014-04-22 | | Release date: | 2014-10-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.652 Å) | | Cite: | Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B.
Biochemistry, 53, 2014
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3JAF
 | | Structure of alpha-1 glycine receptor by single particle electron cryo-microscopy, glycine/ivermectin-bound state | | Descriptor: | (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glycine receptor subunit alphaZ1 | | Authors: | Du, J, Lu, W, Wu, S.P, Cheng, Y.F, Gouaux, E. | | Deposit date: | 2015-06-08 | | Release date: | 2015-09-09 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.801 Å) | | Cite: | Glycine receptor mechanism elucidated by electron cryo-microscopy.
Nature, 526, 2015
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4P36
 | | Crystal structure of DJ-1 With Zn(II) bound (crystal 2) | | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, Protein DJ-1, ZINC ION | | Authors: | Tashiro, S, Wu, C.-X, Hoang, Q.Q, Caaveiro, J.M.M, Tsumoto, K. | | Deposit date: | 2014-03-05 | | Release date: | 2014-04-09 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.182 Å) | | Cite: | Thermodynamic and Structural Characterization of the Specific Binding of Zn(II) to Human Protein DJ-1.
Biochemistry, 53, 2014
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3MP3
 | | Crystal Structure of Human Lyase in complex with inhibitor HG-CoA | | Descriptor: | (3R,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide, 3-HYDROXYPENTANEDIOIC ACID, Hydroxymethylglutaryl-CoA lyase, ... | | Authors: | Fu, Z, Runquist, J.A, Montgomery, C, Miziorko, H.M, Kim, J.-J.P. | | Deposit date: | 2010-04-24 | | Release date: | 2010-06-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Functional insights into human HMG-CoA lyase from structures of Acyl-CoA-containing ternary complexes.
J.Biol.Chem., 285, 2010
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4PC7
 | | Elongation factor Tu:Ts complex in a near GTP conformation. | | Descriptor: | (1S,2S,3E,5E,7E,10S,11S,12S)-12-[(2R,4E,6E,8Z,10R,12E,14E,16Z,18S,19Z)-10,18-DIHYDROXY-12,16,19-TRIMETHYL-11,22-DIOXOOX ACYCLODOCOSA-4,6,8,12,14,16,19-HEPTAEN-2-YL]-2,11-DIHYDROXY-1,10-DIMETHYL-9-OXOTRIDECA-3,5,7-TRIEN-1-YL 6-DEOXY-2,4-DI-O-METHYL-BETA-L-GALACTOPYRANOSIDE, Elongation factor Ts, Elongation factor Tu 1, ... | | Authors: | Thirup, S.S. | | Deposit date: | 2014-04-14 | | Release date: | 2015-05-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.6003 Å) | | Cite: | Structural outline of the detailed mechanism for elongation factor Ts-mediated guanine nucleotide exchange on elongation factor Tu.
J.Struct.Biol., 191, 2015
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4PL4
 | | Crystal structure of murine IRE1 in complex with OICR464 inhibitor | | Descriptor: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, 2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Sanches, M, Duffy, N, Talukdar, M, Thevakumaran, N, Chiovitti, D, Al-awar, R, Patterson, J.B, Sicheri, F. | | Deposit date: | 2014-05-16 | | Release date: | 2014-09-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors.
Nat Commun, 5, 2014
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3JVK
 | | Crystal structure of bromodomain 1 of mouse Brd4 in complex with histone H3-K(ac)14 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, histone H3.3 peptide | | Authors: | Vollmuth, F, Blankenfeldt, W, Geyer, M. | | Deposit date: | 2009-09-17 | | Release date: | 2009-10-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures of the Dual Bromodomains of the P-TEFb-activating Protein Brd4 at Atomic Resolution
J.Biol.Chem., 284, 2009
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4PH7
 | | Structure of Osh6p in complex with phosphatidylinositol 4-phosphate | | Descriptor: | (2R)-1-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, Oxysterol-binding protein homolog 6 | | Authors: | Delfosse, V, Moser von Filseck, J, Antonny, B, Bourguet, W, Drin, G. | | Deposit date: | 2014-05-05 | | Release date: | 2015-07-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | INTRACELLULAR TRANSPORT. Phosphatidylserine transport by ORP/Osh proteins is driven by phosphatidylinositol 4-phosphate.
Science, 349, 2015
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3K1E
 | | Crystal structure of odorant binding protein 1 (AaegOBP1) from Aedes aegypti | | Descriptor: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Leite, N.R, Krogh, R, Leal, W.S, Iulek, J, Oliva, G. | | Deposit date: | 2009-09-27 | | Release date: | 2009-12-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure of an odorant-binding protein from the mosquito Aedes aegypti suggests a binding pocket covered by a pH-sensitive "Lid".
Plos One, 4, 2009
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4PDK
 | | FadR, Fatty Acid Responsive Transcription Factor from Vibrio cholerae, in Complex with oleoyl-CoA | | Descriptor: | Fatty acid metabolism regulator protein, S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name) | | Authors: | Shi, W, Kull, F.J. | | Deposit date: | 2014-04-19 | | Release date: | 2015-02-18 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The 40-residue insertion in Vibrio cholerae FadR facilitates binding of an additional fatty acyl-CoA ligand.
Nat Commun, 6, 2015
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4PL5
 | | Crystal structure of murine IRE1 in complex with OICR573 inhibitor | | Descriptor: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, 3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Sanches, M, Duffy, N, Talukdar, M, Thevakumaran, N, Chiovitti, D, Al-awar, R, Patterson, J.B, Sicheri, F. | | Deposit date: | 2014-05-16 | | Release date: | 2014-09-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors.
Nat Commun, 5, 2014
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3KNX
 | | HCV NS3 protease domain with P1-P3 macrocyclic ketoamide inhibitor | | Descriptor: | (2R)-2-{(3S,13S,16aS,17aR,17bS)-13-[({(1S)-1-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2,2-dimethylpropyl}carbamoyl)amino]-17,17-dimethyl-1,14-dioxooctadecahydro-2H-cyclopropa[3,4]pyrrolo[1,2-a][1,4]diazacyclohexadecin-3-yl}-2-hydroxy-N-prop-2-en-1-ylethanamide, BETA-MERCAPTOETHANOL, HCV NS3 Protease, ... | | Authors: | Venkatraman, S, Velazquez, F, Wu, W, Blackman, M, Chen, K.X, Bogen, S, Nair, L, Tong, X, Chase, R, Hart, A, Agrawal, S, Pichardo, J, Prongay, A, Cheng, K.-C, Girijavallabhan, V, Piwinski, J, Shih, N.-Y, Njoroge, F.G. | | Deposit date: | 2009-11-12 | | Release date: | 2010-10-27 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery and structure-activity relationship of P1-P3 ketoamide derived macrocyclic inhibitors of hepatitis C virus NS3 protease.
J.Med.Chem., 52, 2009
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5RGD
 | | Crystal Structure of Kemp Eliminase HG3.14 with bound transition state analogue, 277K | | Descriptor: | 6-NITROBENZOTRIAZOLE, Kemp Eliminase HG3.14, SULFATE ION | | Authors: | Broom, A, Rakotoharisoa, R.V, Thompson, M.C, Fraser, J.S, Chica, R.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico.
Nat Commun, 11, 2020
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4N7L
 | | Zinc Substituted Reaction Center M(L214H) Variant of Rhodobacter sphaeroides | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CARDIOLIPIN, FE (III) ION, ... | | Authors: | Hardjasa, A, Murphy, M.E.P. | | Deposit date: | 2013-10-15 | | Release date: | 2014-01-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structural and kinetic properties of Rhodobacter sphaeroides photosynthetic reaction centers containing exclusively Zn-coordinated bacteriochlorophyll as bacteriochlorin cofactors.
Biochim.Biophys.Acta, 1837, 2014
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3M5L
 | | Crystal structure of HCV NS3/4A protease in complex with ITMN-191 | | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, NS3/4A, SULFATE ION, ... | | Authors: | Schiffer, C.A, Romano, K.P. | | Deposit date: | 2010-03-12 | | Release date: | 2010-11-24 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Drug resistance against HCV NS3/4A inhibitors is defined by the balance of substrate recognition versus inhibitor binding.
Proc.Natl.Acad.Sci.USA, 107, 2010
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4OZT
 | | crystal structure of the ligand binding domains of the Bovicola ovis ecdysone receptor EcR/USP heterodimer (PonA crystal) | | Descriptor: | 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE, Ecdysone receptor, N-ETHYLMALEIMIDE, ... | | Authors: | Ren, B, Peat, T.S, Streltsov, V.A, Pollard, M, Fernley, R, Grusovin, J, Seabrook, S, Pilling, P, Phan, T, Lu, L, Lovrecz, G.O, Graham, L.D, Hill, R.J. | | Deposit date: | 2014-02-19 | | Release date: | 2014-07-30 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Unprecedented conformational flexibility revealed in the ligand-binding domains of the Bovicola ovis ecdysone receptor (EcR) and ultraspiracle (USP) subunits.
Acta Crystallogr.,Sect.D, 70, 2014
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3MA7
 | | Crystal structure of Cardiolipin bound to mouse CD1D | | Descriptor: | (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zajonc, D.M. | | Deposit date: | 2010-03-23 | | Release date: | 2011-03-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Cardiolipin Binds to CD1d and Stimulates CD1d-Restricted {gamma}{delta} T Cells in the Normal Murine Repertoire.
J.Immunol., 186, 2011
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3MWN
 | | Structure of the Novel 14 kDa Fragment of alpha-Subunit of Phycoerythrin from the Starving Cyanobacterium Phormidium Tenue | | Descriptor: | PHYCOCYANOBILIN, PHYCOERYTHRIN | | Authors: | Soni, B.R, Hasan, M.I, Parmar, A, Ethayathulla, A.S, Kumar, R.P, Singh, N.K, Sinha, M, Kaur, P, Yadav, S, Sharma, S, Madamwar, D, Singh, T.P. | | Deposit date: | 2010-05-06 | | Release date: | 2010-06-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure of the novel 14kDa fragment of alpha-subunit of phycoerythrin from the starving cyanobacterium Phormidium tenue.
J.Struct.Biol., 171, 2010
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4N7K
 | | Zinc Substituted Reaction Center of the Rhodobacter sphaeroides | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CARDIOLIPIN, FE (III) ION, ... | | Authors: | Hardjasa, A, Murphy, M.E.P. | | Deposit date: | 2013-10-15 | | Release date: | 2014-02-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structural and kinetic properties of Rhodobacter sphaeroides photosynthetic reaction centers containing exclusively Zn-coordinated bacteriochlorophyll as bacteriochlorin cofactors.
Biochim.Biophys.Acta, 1837, 2013
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4QC6
 | | Crystal structure of aminoglycoside 6'-acetyltransferase-Ie | | Descriptor: | (3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphaheptadecane-17-sulfinic acid 3,5-dioxide (non-preferred name), Bifunctional AAC/APH, FORMIC ACID, ... | | Authors: | Smith, C.A, Toth, M, Weiss, T.M, Frase, H, Vakulenko, S.B. | | Deposit date: | 2014-05-09 | | Release date: | 2014-10-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure of the bifunctional aminoglycoside-resistance enzyme AAC(6')-Ie-APH(2'')-Ia revealed by crystallographic and small-angle X-ray scattering analysis.
Acta Crystallogr.,Sect.D, 70, 2014
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4Q53
 | | Crystal structure of a DUF4783 family protein (BACUNI_04292) from Bacteroides uniformis ATCC 8492 at 1.27 A resolution | | Descriptor: | 1,2-ETHANEDIOL, 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, CHLORIDE ION, ... | | Authors: | Joint Center for Structural Genomics (JCSG) | | Deposit date: | 2014-04-15 | | Release date: | 2014-07-16 | | Last modified: | 2023-02-01 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Crystal structure of a hypothetical protein (BACUNI_04292) from Bacteroides uniformis ATCC 8492 at 1.27 A resolution
To be published
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6NZV
 | | Crystal structure of HCV NS3/4A protease in complex with compound 12 | | Descriptor: | (1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide, HCV NS3/4A protease, SULFATE ION, ... | | Authors: | Appleby, T.C, Taylor, J.G. | | Deposit date: | 2019-02-14 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of the pan-genotypic hepatitis C virus NS3/4A protease inhibitor voxilaprevir (GS-9857): A component of Vosevi®.
Bioorg.Med.Chem.Lett., 29, 2019
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3SPW
 | | Structure of Osh4p/Kes1p in complex with phosphatidylinositol 4-phosphate | | Descriptor: | (2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, Protein KES1 | | Authors: | Delfosse, V, de Saint-Jean, M, Douguet, D, Antonny, B, Drin, G, Bourguet, W. | | Deposit date: | 2011-07-04 | | Release date: | 2011-11-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Osh4p exchanges sterols for phosphatidylinositol 4-phosphate between lipid bilayers.
J.Cell Biol., 195, 2011
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7QAK
 | | Mus Musculus Acetylcholinesterase in complex with 7-[(4-{[benzyl(methyl)amino]methyl}benzyl)oxy]-4-(hydroxymethyl)-2H-chromen-2-one | | Descriptor: | 1,2-ETHANEDIOL, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, ... | | Authors: | Ekstrom, F.J, Forsgren, N. | | Deposit date: | 2021-11-17 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.60000324 Å) | | Cite: | Dual Reversible Coumarin Inhibitors Mutually Bound to Monoamine Oxidase B and Acetylcholinesterase Crystal Structures.
Acs Med.Chem.Lett., 13, 2022
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8TBG
 | | Tricomplex of RMC-7977, HRAS WT, and CypA | | Descriptor: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GLYCEROL, GTPase HRas, ... | | Authors: | Chen, A, Tomlinson, A.C.A, Knox, J.E, Yano, J.K. | | Deposit date: | 2023-06-28 | | Release date: | 2024-02-07 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
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