5C3K
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![BU of 5c3k by Molmil](/molmil-images/mine/5c3k) | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 4 | Descriptor: | (2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-17 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5CFP
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![BU of 5cfp by Molmil](/molmil-images/mine/5cfp) | Crystal structure of anemone STING (Nematostella vectensis) 'humanized' F276K in complex with 3', 3' c-di-GMP, c[G(3', 5')pG(3', 5')p]' | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Stimulator of Interferon Genes | Authors: | Kranzusch, P.J, Wilson, S.C, Lee, A.S.Y, Berger, J.M, Doudna, J.A, Vance, R.E. | Deposit date: | 2015-07-08 | Release date: | 2015-08-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.066 Å) | Cite: | Ancient Origin of cGAS-STING Reveals Mechanism of Universal 2',3' cGAMP Signaling. Mol.Cell, 59, 2015
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5C7B
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![BU of 5c7b by Molmil](/molmil-images/mine/5c7b) | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 5 | Descriptor: | (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-24 | Release date: | 2015-08-12 | Last modified: | 2015-09-09 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C0K
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![BU of 5c0k by Molmil](/molmil-images/mine/5c0k) | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3 | Descriptor: | (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium, 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase XIAP, ... | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-12 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C6S
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![BU of 5c6s by Molmil](/molmil-images/mine/5c6s) | Human Bromodomain and PHD Finger Containing 1, PWWP domain in complex with XST005904a | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, Peregrin, ... | Authors: | DONG, A, DOBROVETSKY, E, MADER, P, Santhakumar, S, TEMPEL, W, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2015-06-23 | Release date: | 2015-07-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Human Bromodomain and PHD Finger Containing 1, PWWP domain in complex with XST005904a to be published
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5CBK
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![BU of 5cbk by Molmil](/molmil-images/mine/5cbk) | Crystal structure of the strigolactone receptor ShHTL5 from Striga hermonthica | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Stogios, P.J, Onopriyenko, O, Yim, V, Savchenko, A. | Deposit date: | 2015-07-01 | Release date: | 2015-10-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.462 Å) | Cite: | Structure-function analysis identifies highly sensitive strigolactone receptors in Striga. Science, 350, 2015
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5CFO
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![BU of 5cfo by Molmil](/molmil-images/mine/5cfo) | Crystal structure of anemone STING (Nematostella vectensis) in apo 'rotated' open conformation | Descriptor: | Stimulator of Interferon Genes | Authors: | Kranzusch, P.J, Wilson, S.C, Lee, A.S.Y, Berger, J.M, Doudna, J.A, Vance, R.E. | Deposit date: | 2015-07-08 | Release date: | 2015-08-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.102 Å) | Cite: | Ancient Origin of cGAS-STING Reveals Mechanism of Universal 2',3' cGAMP Signaling. Mol.Cell, 59, 2015
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8ASL
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![BU of 8asl by Molmil](/molmil-images/mine/8asl) | RCII/PSI complex, class 2 | Descriptor: | (1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol, (3'R)-3'-hydroxy-beta,beta-caroten-4-one, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | Authors: | Zhao, Z, Vercellino, I, Knoppova, J, Sobotka, R, Murray, J.W, Nixon, P.J, Sazanov, L.A, Komenda, J. | Deposit date: | 2022-08-19 | Release date: | 2023-08-16 | Method: | ELECTRON MICROSCOPY (3.15 Å) | Cite: | The Ycf48 accessory factor occupies the site of the oxygen-evolving manganese cluster during photosystem II biogenesis. Nat Commun, 14, 2023
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5CFL
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![BU of 5cfl by Molmil](/molmil-images/mine/5cfl) | Crystal structure of anemone STING (Nematostella vectensis) in complex with 3', 3' c-di-GMP, c[G(3', 5')pG(3', 5')p] | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), CITRATE ANION, Stimulator of Interferon Genes | Authors: | Kranzusch, P.J, Wilson, S.C, Lee, A.S.Y, Berger, J.M, Doudna, J.A, Vance, R.E. | Deposit date: | 2015-07-08 | Release date: | 2015-08-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.836 Å) | Cite: | Ancient Origin of cGAS-STING Reveals Mechanism of Universal 2',3' cGAMP Signaling. Mol.Cell, 59, 2015
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8ASP
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![BU of 8asp by Molmil](/molmil-images/mine/8asp) | RCII/PSI complex, focused refinement of PSI | Descriptor: | (1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol, (3'R)-3'-hydroxy-beta,beta-caroten-4-one, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | Authors: | Zhao, Z, Vercellino, I, Knoppova, J, Sobotka, R, Murray, J.W, Nixon, P.J, Sazanov, L.A, Komenda, J. | Deposit date: | 2022-08-20 | Release date: | 2023-08-16 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | The Ycf48 accessory factor occupies the site of the oxygen-evolving manganese cluster during photosystem II biogenesis. Nat Commun, 14, 2023
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8AN0
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![BU of 8an0 by Molmil](/molmil-images/mine/8an0) | |
8AM5
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![BU of 8am5 by Molmil](/molmil-images/mine/8am5) | RCII/PSI complex, class 3 | Descriptor: | (1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol, (3'R)-3'-hydroxy-beta,beta-caroten-4-one, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | Authors: | Zhao, Z, Vercellino, I, Knoppova, J, Sobotka, R, Murray, J.W, Nixon, P.J, Sazanov, L.A, Komenda, J. | Deposit date: | 2022-08-02 | Release date: | 2023-08-16 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | The Ycf48 accessory factor occupies the site of the oxygen-evolving manganese cluster during photosystem II biogenesis. Nat Commun, 14, 2023
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5CP6
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![BU of 5cp6 by Molmil](/molmil-images/mine/5cp6) | Nucleosome Core Particle with Adducts from the Anticancer Compound, [(eta6-5,8,9,10-tetrahydroanthracene)Ru(ethylenediamine)Cl][PF6] | Descriptor: | (ethane6-5,8,9,10-tetrahydroanthracene)Ru(II)(ethylene-diamine)Cl, DNA (145-MER), Histone H2A, ... | Authors: | Ma, Z, Adhireksan, Z, Murray, B.S, Dyson, P.J, Davey, C.A. | Deposit date: | 2015-07-21 | Release date: | 2016-06-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | An Organometallic Compound which Exhibits a DNA Topology-Dependent One-Stranded Intercalation Mode. Angew.Chem.Int.Ed.Engl., 55, 2016
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5CFR
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![BU of 5cfr by Molmil](/molmil-images/mine/5cfr) | Crystal structure of anemone STING (Nematostella vectensis) in apo 'unrotated' closed conformation | Descriptor: | CALCIUM ION, Stimulator of Interferon Genes | Authors: | Kranzusch, P.J, Wilson, S.C, Lee, A.S.Y, Berger, J.M, Doudna, J.A, Vance, R.E. | Deposit date: | 2015-07-08 | Release date: | 2015-08-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Ancient Origin of cGAS-STING Reveals Mechanism of Universal 2',3' cGAMP Signaling. Mol.Cell, 59, 2015
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5COQ
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![BU of 5coq by Molmil](/molmil-images/mine/5coq) | The effect of valine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility | Descriptor: | 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Li, H.-J, Lai, C.-T, Liu, N, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C. | Deposit date: | 2015-07-20 | Release date: | 2015-08-05 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA. Biochemistry, 54, 2015
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5CP8
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![BU of 5cp8 by Molmil](/molmil-images/mine/5cp8) | The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility | Descriptor: | 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL, ... | Authors: | Li, H.-J, Lai, C.-T, Liu, N, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C. | Deposit date: | 2015-07-21 | Release date: | 2015-08-05 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA. Biochemistry, 54, 2015
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5CFQ
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![BU of 5cfq by Molmil](/molmil-images/mine/5cfq) | Crystal structure of anemone STING (Nematostella vectensis) in complex with 2',3' cGAMP, c[G(2',5')pA(3',5')p] | Descriptor: | SULFATE ION, Stimulator of Interferon Genes, cGAMP | Authors: | Kranzusch, P.J, Wilson, S.C, Lee, A.S.Y, Berger, J.M, Doudna, J.A, Vance, R.E. | Deposit date: | 2015-07-08 | Release date: | 2015-08-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.099 Å) | Cite: | Ancient Origin of cGAS-STING Reveals Mechanism of Universal 2',3' cGAMP Signaling. Mol.Cell, 59, 2015
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5CJX
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![BU of 5cjx by Molmil](/molmil-images/mine/5cjx) | |
5CFM
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![BU of 5cfm by Molmil](/molmil-images/mine/5cfm) | Crystal structure of anemone STING (Nematostella vectensis) in complex with 3', 3' cGAMP, c[G(3', 5')pA(3', 5')p] | Descriptor: | 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one, CITRATE ANION, Stimulator of Interferon Genes | Authors: | Kranzusch, P.J, Wilson, S.C, Lee, A.S.Y, Berger, J.M, Doudna, J.A, Vance, R.E. | Deposit date: | 2015-07-08 | Release date: | 2015-08-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.994 Å) | Cite: | Ancient Origin of cGAS-STING Reveals Mechanism of Universal 2',3' cGAMP Signaling. Mol.Cell, 59, 2015
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5CPB
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![BU of 5cpb by Molmil](/molmil-images/mine/5cpb) | The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and inhibition by ligand PT70 (TCU) | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Li, H.-J, Lai, C.-T, Liu, N, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C. | Deposit date: | 2015-07-21 | Release date: | 2015-08-19 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.997 Å) | Cite: | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA. Biochemistry, 54, 2015
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8BAD
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![BU of 8bad by Molmil](/molmil-images/mine/8bad) | Tpp80Aa1 | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Binary toxin A-like protein, CALCIUM ION, ... | Authors: | Best, H.L, Williamson, L.J, Rizkallah, P.J, Berry, C, Lloyd-Evans, E. | Deposit date: | 2022-10-11 | Release date: | 2022-12-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | The Crystal Structure of Bacillus thuringiensis Tpp80Aa1 and Its Interaction with Galactose-Containing Glycolipids. Toxins, 14, 2022
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5CU9
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![BU of 5cu9 by Molmil](/molmil-images/mine/5cu9) | CANDIDA ALBICANS SUPEROXIDE DISMUTASE 5 (SOD5), APO | Descriptor: | Cell surface Cu-only superoxide dismutase 5, SULFATE ION | Authors: | Waninger-Saroni, J.J, Taylor, A.B, Hart, P.J, Galaleldeen, A. | Deposit date: | 2015-07-24 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | CANDIDA ALBICANS SUPEROXIDE DISMUTASE 5 (SOD5), APO To Be Published
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5CYV
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![BU of 5cyv by Molmil](/molmil-images/mine/5cyv) | Crystal structure of CouR from Rhodococcus jostii RHA1 bound to p-coumaroyl-CoA | Descriptor: | ACETATE ION, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Stogios, P.J, Xu, X, Dong, A, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2015-07-30 | Release date: | 2015-08-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | The activity of CouR, a MarR family transcriptional regulator, is modulated through a novel molecular mechanism. Nucleic Acids Res., 44, 2016
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5DAF
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![BU of 5daf by Molmil](/molmil-images/mine/5daf) | Crystal Structure of Human KEAP1 BTB Domain in Complex with Small Molecule TX64063 | Descriptor: | (5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile, Kelch-like ECH-associated protein 1 | Authors: | Huerta, C, Jiang, X, Trevino, I, Bender, C.F, Swinger, K.K, Stoll, V.S, Ferguson, D.A, Thomas, P.J, Probst, B, Dulubova, I, Visnick, M, Wigley, W.C. | Deposit date: | 2015-08-19 | Release date: | 2016-08-10 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Characterization of novel small-molecule NRF2 activators: Structural and biochemical validation of stereospecific KEAP1 binding. Biochim.Biophys.Acta, 1860, 2016
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5D6D
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![BU of 5d6d by Molmil](/molmil-images/mine/5d6d) | Crystal structure of GASDALIE IgG1 Fc in complex with FcgRIIIa | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Ig gamma-1 chain C region, Low affinity immunoglobulin gamma Fc region receptor III-A, ... | Authors: | Ahmed, A.A, Bjorkman, P.J. | Deposit date: | 2015-08-12 | Release date: | 2016-02-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.13 Å) | Cite: | Structural characterization of GASDALIE Fc bound to the activating Fc receptor Fc gamma RIIIa. J.Struct.Biol., 194, 2016
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