5TNB
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![BU of 5tnb by Molmil](/molmil-images/mine/5tnb) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S,L536S) in Complex with the OBHS-BSC, 4-bromophenyl (1R,2R,4S)-6-(4-(2-(dimethylamino)ethoxy)phenyl)-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate | Descriptor: | 4-bromophenyl (1S,2R,4S)-6-{4-[2-(dimethylamino)ethoxy]phenyl}-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate, Estrogen receptor | Authors: | Nwachukwu, J.C, Sharma, N, Carlson, K.E, Srinivasan, S, Sharma, A, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-10-13 | Release date: | 2017-02-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Exploring the Structural Compliancy versus Specificity of the Estrogen Receptor Using Isomeric Three-Dimensional Ligands. ACS Chem. Biol., 12, 2017
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4M1T
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![BU of 4m1t by Molmil](/molmil-images/mine/4m1t) | Crystal Structure of small molecule vinylsulfonamide 14 covalently bound to K-Ras G12C | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | Deposit date: | 2013-08-04 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.703 Å) | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions. Nature, 503, 2013
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4M22
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![BU of 4m22 by Molmil](/molmil-images/mine/4m22) | Crystal Structure of small molecule acrylamide 16 covalently bound to K-Ras G12C | Descriptor: | 1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one, GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, ... | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | Deposit date: | 2013-08-05 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions. Nature, 503, 2013
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4NDX
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![BU of 4ndx by Molmil](/molmil-images/mine/4ndx) | Crystal structure of Staphylococcal nuclease variant Delta+PHS I92N 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: | 2013-10-28 | Release date: | 2013-11-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.496 Å) | Cite: | Polar cavities in proteins To be Published
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4NHZ
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![BU of 4nhz by Molmil](/molmil-images/mine/4nhz) | Crystal structure of glutathione transferase BBTA-3750 from Bradyrhizobium sp., Target EFI-507290, with one glutathione bound | Descriptor: | GLUTATHIONE, Putative glutathione S-transferase enzyme with thioredoxin-like domain | Authors: | Patskovsky, Y, Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N, 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, Armstrong, R.N, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-11-05 | Release date: | 2013-11-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.901 Å) | Cite: | Crystal Structure of Glutathione Transferase Bbta-3750 from Bradyrhizobium Sp., Target Efi-507290 To be Published
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5TGE
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![BU of 5tge by Molmil](/molmil-images/mine/5tge) | |
5TKV
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![BU of 5tkv by Molmil](/molmil-images/mine/5tkv) | X-RAY CRYSTAL STRUCTURE OF THE "CLOSED" CONFORMATION OF CTP-INHIBITED E. COLI CYTIDINE TRIPHOSPHATE (CTP) SYNTHETASE | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CTP synthase, ... | Authors: | Baldwin, E.P, Endrizzi, J.A. | Deposit date: | 2016-10-07 | Release date: | 2017-04-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Human CTP synthase filament structure reveals the active enzyme conformation. Nat. Struct. Mol. Biol., 24, 2017
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5TM1
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![BU of 5tm1 by Molmil](/molmil-images/mine/5tm1) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 2,5-bis(2-fluoro-4-hydroxyphenyl)thiophene 1-oxide | Descriptor: | 2,5-bis(2-fluoro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Wright, N.J, 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 (2.231 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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5W3V
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![BU of 5w3v by Molmil](/molmil-images/mine/5w3v) | Crystal Structure of macaque APOBEC3H in complex with RNA | Descriptor: | Apobec3H, RNA (5'-R(P*AP*AP*CP*CP*CP*CP*GP*GP*GP*C)-3'), RNA (5'-R(P*AP*AP*CP*CP*CP*GP*GP*GP*GP*A)-3'), ... | Authors: | Bohn, J.A, Thummar, K, York, A, Raymond, A, Brown, W.C, Bieniasz, P.D, Hatziioannou, T, Smith, J.L. | Deposit date: | 2017-06-08 | Release date: | 2017-10-25 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2.243 Å) | Cite: | APOBEC3H structure reveals an unusual mechanism of interaction with duplex RNA. Nat Commun, 8, 2017
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5VTB
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![BU of 5vtb by Molmil](/molmil-images/mine/5vtb) | Crystal structure of RBBP4 bound to BCL11a peptide | Descriptor: | B-cell lymphoma/leukemia 11A, GLYCEROL, Histone-binding protein RBBP4 | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2017-05-16 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Probing the interaction between the histone methyltransferase/deacetylase subunit RBBP4/7 and the transcription factor BCL11A in epigenetic complexes. J. Biol. Chem., 293, 2018
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4N8G
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![BU of 4n8g by Molmil](/molmil-images/mine/4n8g) | Crystal structure of a TRAP periplasmic solute binding protein from Chromohalobacter salexigens DSM 3043 (Csal_0660), Target EFI-501075, with bound D-alanine-D-alanine | Descriptor: | CHLORIDE ION, D-ALANINE, SULFATE ION, ... | 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: | 2013-10-17 | Release date: | 2013-10-30 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.502 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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4NAP
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![BU of 4nap by Molmil](/molmil-images/mine/4nap) | Crystal structure of a trap periplasmic solute binding protein from Desulfovibrio alaskensis G20 (DDE_0634), target EFI-510102, with bound d-tryptophan | Descriptor: | D-TRYPTOPHAN, Extracellular solute-binding protein, family 7 | 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: | 2013-10-22 | Release date: | 2013-11-13 | Last modified: | 2015-02-25 | Method: | X-RAY DIFFRACTION (2.3 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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4MZW
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![BU of 4mzw by Molmil](/molmil-images/mine/4mzw) | CRYSTAL STRUCTURE OF NU-CLASS GLUTATHIONE TRANSFERASE YGHU FROM Streptococcus sanguinis SK36, COMPLEX WITH GLUTATHIONE DISULFIDE, TARGET EFI-507286 | Descriptor: | ACETATE ION, Glutathione S-Transferase, OXIDIZED GLUTATHIONE DISULFIDE | 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: | 2013-09-30 | Release date: | 2013-10-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal Structure of Glutathione S-Transferase Yghu (Target Efi-507286) To be Published
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4NI2
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![BU of 4ni2 by Molmil](/molmil-images/mine/4ni2) | Crystal structure of the heterodimeric catalytic domain of wild-type human soluble guanylate cyclase | Descriptor: | 1,2-ETHANEDIOL, Guanylate cyclase soluble subunit alpha-3, Guanylate cyclase soluble subunit beta-1 | Authors: | Seeger, F, Williams, G.J, Tainer, J.A, Garcin, E.D. | Deposit date: | 2013-11-05 | Release date: | 2014-04-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Interfacial residues promote an optimal alignment of the catalytic center in human soluble guanylate cyclase: heterodimerization is required but not sufficient for activity. Biochemistry, 53, 2014
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4NKM
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![BU of 4nkm by Molmil](/molmil-images/mine/4nkm) | 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 (3.71 Å) | Cite: | Effects of protein engineering and rational mutagenesis on crystal lattice of single chain antibody fragments. Proteins, 82, 2014
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4NN3
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![BU of 4nn3 by Molmil](/molmil-images/mine/4nn3) | Crystal structure of a TRAP periplasmic solute binding protein from Desulfovibrio salexigens (Desal_2161), Target EFI-510109, with bound orotic acid | Descriptor: | CHLORIDE ION, OROTIC ACID, TRAP dicarboxylate transporter, ... | 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: | 2013-11-16 | Release date: | 2013-12-04 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.4 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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4NQ8
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![BU of 4nq8 by Molmil](/molmil-images/mine/4nq8) | Crystal structure of a trap periplasmic solute binding protein from Bordetella bronchispeptica (bb3421), target EFI-510039, with density modeled as pantoate | Descriptor: | CHLORIDE ION, PANTOATE, Putative periplasmic substrate-binding transport protein, ... | 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: | 2013-11-24 | Release date: | 2014-01-01 | Last modified: | 2024-04-03 | 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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5UP7
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![BU of 5up7 by Molmil](/molmil-images/mine/5up7) | Crystal Structure of the Ni-bound Human Heavy-Chain Ferritin 122H-delta C-star variant | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Bailey, J.B, Zhang, L, Chiong, J.A, Ahn, S, Tezcan, F.A. | Deposit date: | 2017-02-01 | Release date: | 2017-06-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Synthetic Modularity of Protein-Metal-Organic Frameworks. J. Am. Chem. Soc., 139, 2017
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4NX5
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![BU of 4nx5 by Molmil](/molmil-images/mine/4nx5) | Crystal structure of orotidine 5'-monophosphate decarboxylase from methanobacterium thermoautotrophicum complexed with 6-azauridine 5'-monophosphate | Descriptor: | 1,2-ETHANEDIOL, 6-AZA URIDINE 5'-MONOPHOSPHATE, CHLORIDE ION, ... | Authors: | Fedorov, A.A, Fedorov, E.V, Chan, K.K, Gerlt, J.A, Almo, S.C. | Deposit date: | 2013-12-08 | Release date: | 2013-12-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.591 Å) | Cite: | Crystal structure of orotidine 5'-monophosphate decarboxylase from methanobacterium thermoautotrophicum complexed with 6-azauridine 5'-monophosphate To be Published
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4NO7
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![BU of 4no7 by Molmil](/molmil-images/mine/4no7) | Human Glucokinase in complex with a nanomolar activator. | Descriptor: | (2R)-2-[3-chloro-4-(methylsulfonyl)phenyl]-3-[(1R)-3-oxocyclopentyl]-N-(pyrazin-2-yl)propanamide, Glucokinase, alpha-D-glucopyranose | Authors: | Petit, P, Ferry, G, Antoine, M, Boutin, J.A, Kotschy, A, Perron-Sierra, F, Mamelli, L, Vuillard, L. | Deposit date: | 2013-11-19 | Release date: | 2014-10-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The active conformation of human glucokinase is not altered by allosteric activators. Acta Crystallogr. D Biol. Crystallogr., 67, 2011
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4NQL
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![BU of 4nql by Molmil](/molmil-images/mine/4nql) | The crystal structure of the DUB domain of AMSH orthologue, Sst2 from S. pombe, in complex with lysine 63-linked diubiquitin | Descriptor: | 1,2-ETHANEDIOL, AMSH-like protease sst2, Ubiquitin, ... | Authors: | Ronau, J.A, Shrestha, R.K, Das, C. | Deposit date: | 2013-11-25 | Release date: | 2014-10-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 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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4LYJ
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![BU of 4lyj by Molmil](/molmil-images/mine/4lyj) | Crystal Structure of small molecule vinylsulfonamide 9 covalently bound to K-Ras G12C, alternative space group | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | Deposit date: | 2013-07-31 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.927 Å) | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions. Nature, 503, 2013
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4LUJ
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![BU of 4luj by Molmil](/molmil-images/mine/4luj) | Crystal structure of Orotidine 5'-monophosphate decarboxylase from methanocaldococcus jannaschii complexed with inhibitor BMP | Descriptor: | 6-HYDROXYURIDINE-5'-PHOSPHATE, Orotidine 5'-phosphate decarboxylase | Authors: | Fedorov, A.A, Fedorov, E.V, Desai, B, Gerlt, J.A, Almo, S.C. | Deposit date: | 2013-07-25 | Release date: | 2013-08-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of Orotidine 5'-monophosphate decarboxylase from methanocaldococcus jannaschii complexed with inhibitor BMP To be Published
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4LZ3
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![BU of 4lz3 by Molmil](/molmil-images/mine/4lz3) | F95H Epi-isozizaene synthase: Complex with Mg, inorganic pyrophosphate and benzyl triethyl ammonium cation | Descriptor: | Epi-isozizaene synthase, GLYCEROL, HYDROGENPHOSPHATE ION, ... | Authors: | Li, R, Chou, W, Himmelberger, J.A, Litwin, K, Harris, G, Cane, D.E, Christianson, D.W. | Deposit date: | 2013-07-31 | Release date: | 2013-12-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.095 Å) | Cite: | Reprogramming the Chemodiversity of Terpenoid Cyclization by Remolding the Active Site Contour of epi-Isozizaene Synthase. Biochemistry, 53, 2014
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4LV6
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![BU of 4lv6 by Molmil](/molmil-images/mine/4lv6) | Crystal Structure of small molecule disulfide 4 covalently bound to K-Ras G12C | Descriptor: | 1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide, CALCIUM ION, GTPase KRas, ... | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | Deposit date: | 2013-07-26 | Release date: | 2013-11-27 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions. Nature, 503, 2013
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