4NAX
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![BU of 4nax by Molmil](/molmil-images/mine/4nax) | Crystal structure of glutathione transferase PPUT_1760 from Pseudomonas putida, target EFI-507288, with one glutathione disulfide bound per one protein subunit | Descriptor: | FORMIC ACID, GLYCEROL, Glutathione S-transferase, ... | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Imker, H.J, Al Obaidi, N, Stead, M, Love, J, Gerlt, J.A, Armstrong, R.N, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-10-22 | Release date: | 2013-11-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.301 Å) | Cite: | Crystal structure of glutathione transferase Pput_1760 from Pseudomonas putida, target EFI-507288 To be Published
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4MPG
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![BU of 4mpg by Molmil](/molmil-images/mine/4mpg) | Crystal structure of human glutathione transferase theta-2, complex with glutathione and unknown ligand, target EFI-507257 | Descriptor: | FORMIC ACID, GLUTATHIONE, Glutathione S-transferase theta-2, ... | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Imker, H.J, Al Obaidi, N, Stead, M, Love, J, Gerlt, J.A, Armstrong, R.N, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-09-12 | Release date: | 2013-09-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.951 Å) | Cite: | Crystal Structure of Human Glutathione S-Transferase Theta-2 (Target EFI-507257) To be Published
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5UK9
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![BU of 5uk9 by Molmil](/molmil-images/mine/5uk9) | Wild-type K-Ras(GCP) pH 6.5 | Descriptor: | GLYCEROL, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Parker, J.A, Mattos, C. | Deposit date: | 2017-01-20 | Release date: | 2018-01-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.887 Å) | Cite: | K-Ras Populates Conformational States Differently from Its Isoform H-Ras and Oncogenic Mutant K-RasG12D. Structure, 26, 2018
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4MSJ
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![BU of 4msj by Molmil](/molmil-images/mine/4msj) | Crystal structure of S. pombe AMSH-like protease SST2 catalytic domain from P212121 space group | Descriptor: | 1,2-ETHANEDIOL, AMSH-like protease sst2, GLYCINE, ... | Authors: | Shrestha, R.K, Ronau, J.A, Das, C. | Deposit date: | 2013-09-18 | Release date: | 2014-06-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Insights into the Mechanism of Deubiquitination by JAMM Deubiquitinases from Cocrystal Structures of the Enzyme with the Substrate and Product. Biochemistry, 53, 2014
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4N8Y
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![BU of 4n8y by Molmil](/molmil-images/mine/4n8y) | Crystal structure of a trap periplasmic solute binding protein from bradyrhizobium sp. btai1 b (bbta_0128), target EFI-510056 (bbta_0128), complex with alpha/beta-d-galacturonate | Descriptor: | Putative TRAP-type C4-dicarboxylate transport system, binding periplasmic protein (DctP subunit), alpha-D-galactopyranuronic acid, ... | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-10-18 | Release date: | 2013-11-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes. Biochemistry, 54, 2015
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4MZ4
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![BU of 4mz4 by Molmil](/molmil-images/mine/4mz4) | Discovery of an Irreversible HCV NS5B Polymerase Inhibitor | Descriptor: | 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION, RNA-directed RNA polymerase | Authors: | Zeng, Q, Anilkumar, G.N, Rosenblum, S.B, Huang, H.-C, Lesburg, C.A, Jiang, Y, Selyutin, O, Chan, T.-Y, Bennett, F, Chen, K.X, Venkatraman, S, Sannigrahi, M, Velazquez, F, Duca, J.S, Gavalas, S, Huang, Y, Pu, H, Wang, L, Pinto, P, Vibulbhan, B, Agrawal, S, Ferrari, E, Jiang, C.-K, Li, C, Hesk, D, Gesell, J, Sorota, S, Shih, N.-Y, Njoroge, F.G, Kozlowski, J.A. | Deposit date: | 2013-09-29 | Release date: | 2013-12-11 | Last modified: | 2013-12-18 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Discovery of an irreversible HCV NS5B polymerase inhibitor. Bioorg.Med.Chem.Lett., 23, 2013
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5VFX
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![BU of 5vfx by Molmil](/molmil-images/mine/5vfx) | Structure of an accessory protein of the pCW3 relaxosome in complex with the origin of transfer (oriT) DNA | Descriptor: | TcpK, oriT | Authors: | Traore, D.A.K, Wisniewski, J.A, Flanigan, S.F, Conroy, P.J, Panjikar, S, Mok, Y.-F, Lao, C, Griffin, M.D.W, Adams, V, Rood, J.I, Whisstock, J.C. | Deposit date: | 2017-04-10 | Release date: | 2018-04-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Crystal structure of TcpK in complex with oriT DNA of the antibiotic resistance plasmid pCW3. Nat Commun, 9, 2018
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4N17
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![BU of 4n17 by Molmil](/molmil-images/mine/4n17) | Crystal structure of a TRAP periplasmic solute binding protein from Burkholderia ambifaria (BAM_6123), Target EFI-510059, With bound beta-D-galacturonate | Descriptor: | CALCIUM ION, CHLORIDE ION, TRAP dicarboxylate transporter, ... | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Zhao, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-10-03 | Release date: | 2013-10-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.501 Å) | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes. Biochemistry, 54, 2015
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5VMQ
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![BU of 5vmq by Molmil](/molmil-images/mine/5vmq) | |
5VGS
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![BU of 5vgs by Molmil](/molmil-images/mine/5vgs) | Crystal structure of lachrymatory factor synthase from Allium cepa in complex with crotyl alcohol | Descriptor: | (2E)-but-2-en-1-ol, (2Z)-but-2-en-1-ol, Lachrymatory-factor synthase | Authors: | Silvaroli, J.A, Pleshinger, M.J, Banerjee, S, Kiser, P.D, Golczak, M. | Deposit date: | 2017-04-11 | Release date: | 2017-07-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Enzyme That Makes You Cry-Crystal Structure of Lachrymatory Factor Synthase from Allium cepa. ACS Chem. Biol., 12, 2017
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4KK2
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![BU of 4kk2 by Molmil](/molmil-images/mine/4kk2) | Crystal structure of a chimeric FPP/GFPP synthase (TARGET EFI-502313c) from Artemisia spiciformiS (1-72:GI751454468,73-346:GI75233326), apo structure | Descriptor: | Monoterpene synthase FDS-5, chloroplastic - Farnesyl diphosphate synthase 1 chimera | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Poulter, C.D, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-05-05 | Release date: | 2013-06-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of a chimeric FPP/GFPP synthase (TARGET EFI-502313c) from Artemisia spiciformis (1-72:GI751454468,73-346:GI75233326), apo structure To be Published
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4KDY
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![BU of 4kdy by Molmil](/molmil-images/mine/4kdy) | Crystal structure of maleylacetoacetate isomerase from Anaeromyxobacter dehalogenans 2CP-1, Target EFI-507175, with bound GSH in the active site | Descriptor: | CITRIC ACID, GLUTATHIONE, GLYCEROL, ... | Authors: | Kim, J, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Stead, M, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-04-25 | Release date: | 2013-05-08 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of maleylacetoacetate isomerase from Anaeromyxobacter dehalogenans 2CP-1, Target EFI-507175, with bound GSH in the active site To be Published
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4KKM
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![BU of 4kkm by Molmil](/molmil-images/mine/4kkm) | Crystal structure of a FPP/GFPP synthase (Target EFI-501952) from Zymomonas mobilis, apo structure | Descriptor: | ACETATE ION, CALCIUM ION, GLYCEROL, ... | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Poulter, C.D, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-05-06 | Release date: | 2013-05-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of a FPP/GFPP synthase (Target EFI-501952) from Zymomonas mobilis, apo structure To be Published
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4K5V
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![BU of 4k5v by Molmil](/molmil-images/mine/4k5v) | Crystal structure of Staphylococcal nuclease variant Delta+PHS V23T/L36A/V99T at cryogenic temperature | Descriptor: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | Authors: | Caro, J.A, Schlessman, J.L, Heroux, A, Garcia-Moreno E, B. | Deposit date: | 2013-04-15 | Release date: | 2013-04-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Cavities in proteins To be Published
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4K7G
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![BU of 4k7g by Molmil](/molmil-images/mine/4k7g) | Crystal structure of a 3-hydroxyproline dehydratse from agrobacterium vitis, target efi-506470, with bound pyrrole 2-carboxylate, ordered active site | Descriptor: | 3-hydroxyproline dehydratse, ACETATE ION, CITRIC ACID, ... | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-04-17 | Release date: | 2013-05-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of a 3-hydroxyproline dehydratse from agrobacterium vitis, target efi-506470, with bound pyrrole 2-carboxylate, ordered active site To be Published
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4K5W
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![BU of 4k5w by Molmil](/molmil-images/mine/4k5w) | Crystal structure of Staphylococcal nuclease variant V23M/L25F/T62F at cryogenic temperature | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, CALCIUM ION, PHOSPHATE ION, ... | Authors: | Caro, J.A, Flores, E, Schlessman, J.L, Heroux, A, Garcia-Moreno E, B. | Deposit date: | 2013-04-15 | Release date: | 2013-04-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Pressure effects in proteins To be Published
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4K8G
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![BU of 4k8g by Molmil](/molmil-images/mine/4k8g) | Crystal structure of D-Mannonate dehydratase from Novosphingobium aromaticivorans mutant (V161A, R163A, K165G, L166A, Y167G, Y168A, E169G) | Descriptor: | GLYCEROL, MAGNESIUM ION, Mandelate racemase/muconate lactonizing enzyme, ... | Authors: | Lukk, T, Wichelecki, D, Gerlt, J.A, Nair, S.K. | Deposit date: | 2013-04-18 | Release date: | 2013-05-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Crystal structure of D-Mannonate dehydratase from Novosphingobium aromaticivorans mutant (V161A, R163A, K165G, L166A, Y167G, Y168A, E169G) To be Published
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5TLO
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![BU of 5tlo by Molmil](/molmil-images/mine/5tlo) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with a Squaric Acid-linked Dimeric Estrogen | Descriptor: | (14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol, Estrogen receptor, NUCLEAR RECEPTOR COACTIVATOR 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-10-11 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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4O24
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![BU of 4o24 by Molmil](/molmil-images/mine/4o24) | DNA Double-Strand Break Repair Pathway Choice Is Directed by Distinct MRE11 Nuclease Activities | Descriptor: | (5~{Z})-5-[(4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one, Exonuclease, putative, ... | Authors: | Shibata, A, Moiani, D, Arvai, A.S, Perry, J, Harding, S.M, Genois, M, Maity, R, Rossum-Fikkert, S, Kertokalio, A, Romoli, F, Ismail, A, Ismalaj, E, Petricci, E, Neale, M.J, Bristow, R.G, Masson, J, Wyman, C, Jeggo, P.A, Tainer, J.A. | Deposit date: | 2013-12-16 | Release date: | 2014-01-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | DNA Double-Strand Break Repair Pathway Choice Is Directed by Distinct MRE11 Nuclease Activities. Mol.Cell, 53, 2014
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5TLD
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![BU of 5tld by Molmil](/molmil-images/mine/5tld) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the phenylamino-substituted estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(phenylamino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol | Descriptor: | (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol, Estrogen receptor, NUCLEAR RECEPTOR COACTIVATOR 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-10-11 | Release date: | 2017-01-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.375 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5TMO
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![BU of 5tmo by Molmil](/molmil-images/mine/5tmo) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Arene Core OBHS derivative, phenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate | Descriptor: | Estrogen receptor, Nuclear receptor coactivator 2, phenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate | Authors: | Nwachukwu, J.C, Erumbi, R, Srinivasan, S, Bruno, N.E, Nowak, J, Izard, T, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-10-13 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.172 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5TN8
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![BU of 5tn8 by Molmil](/molmil-images/mine/5tn8) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-4'-hydroxy-3-((hydroxyiminio)methyl)-[1,1'-biphenyl]-4-olate | Descriptor: | 3-[(Z)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Minutolo, F, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-10-13 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.652 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5TLL
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![BU of 5tll by Molmil](/molmil-images/mine/5tll) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-2-chloro-4'-hydroxy-4-((hydroxyiminio)methyl)-[1,1'-biphenyl]-3-olate | Descriptor: | 2-chloro-4-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-3,4'-diol, Estrogen receptor, NUCLEAR RECEPTOR COACTIVATOR 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-10-11 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.423 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5TLT
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![BU of 5tlt by Molmil](/molmil-images/mine/5tlt) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with octane-1,8-diyl bis(2,3-bis(4-hydroxyphenyl)pentanoate) | Descriptor: | 8-{[2,3-bis(4-hydroxyphenyl)pentanoyl]oxy}octyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate, Estrogen receptor, NUCLEAR RECEPTOR COACTIVATOR 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-10-12 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.903 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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4NKO
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![BU of 4nko by Molmil](/molmil-images/mine/4nko) | Crystal structure of engineered anti-EE scFv antibody fragment | Descriptor: | Engineered scFv | Authors: | Kalyoncu, S, Hyun, J, Pai, J.C, Johnson, J.L, Etzminger, K, Jain, A, Heaner Jr, D, Molares, I.A, Truskett, T.M, Maynard, J.A, Lieberman, R.L. | Deposit date: | 2013-11-12 | Release date: | 2014-03-12 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (3.496 Å) | Cite: | Effects of protein engineering and rational mutagenesis on crystal lattice of single chain antibody fragments. Proteins, 82, 2014
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