4LUC
 
 | | Crystal Structure of small molecule disulfide 6 bound to K-Ras G12C | | Descriptor: | CALCIUM ION, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-07-25 | | Release date: | 2013-11-27 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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3TWA
 | | Crystal structure of gluconate dehydratase (TARGET EFI-501679) from Salmonella enterica subsp. enterica serovar Enteritidis str. P125109 complexed with magnesium and glycerol | | Descriptor: | CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2011-09-21 | | Release date: | 2011-10-26 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of Gluconate Dehydratase from Salmonella Enterica P125109
To be Published
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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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3TZ3
 | | Crystal Structure of the humanized carboxyltransferase domain of yeast Acetyl-coA caroxylase in complex with compound 2 | | Descriptor: | 6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline, Acetyl-CoA carboxylase | | Authors: | Rajamohan, F, Marr, E, Reyes, A, Landro, J.A, Anderson, M.D, Corbett, J.W, Dirico, K.J, Harwood, J.H, Tu, M, Vajdos, F.F. | | Deposit date: | 2011-09-26 | | Release date: | 2011-10-19 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-guided Inhibitor Design for Human Acetyl-coenzyme A Carboxylase by Interspecies Active Site Conversion.
J.Biol.Chem., 286, 2011
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3U29
 | | Crystal Structure of a KGD Collagen Mimetic Peptide at 2.0 A | | Descriptor: | collagen mimetic peptide | | Authors: | Fallas, J.A, Dong, J, Miller, M.D, Tao, Y.J, Hartgerink, J.D. | | Deposit date: | 2011-10-02 | | Release date: | 2011-12-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural insights into charge pair interactions in triple helical collagen-like proteins.
J.Biol.Chem., 287, 2012
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4LYH
 | | Crystal Structure of small molecule vinylsulfonamide 9 covalently bound to K-Ras G12C | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide, ... | | 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: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.371 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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4MF7
 | | Crystal structure of glutathione transferase BBTA-3750 from Bradyrhizobium sp., Target EFI-507290 | | Descriptor: | 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: | 2013-08-27 | | Release date: | 2013-09-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of glutathione transferase BBTA-3750 from Bradyrhizobium sp., Target EFI-507290
To be Published
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4O8M
 | | Crystal structure of a trap periplasmic solute binding protein actinobacillus succinogenes 130z, target EFI-510004, with bound L-galactonate | | Descriptor: | CHLORIDE ION, L-galactonic acid, 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: | 2013-12-28 | | Release date: | 2014-01-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 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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4O7M
 | | Crystal structure of a trap periplasmic solute binding protein from shewanella loihica PV-4, target EFI-510273, with bound L-malate | | Descriptor: | (2S)-2-hydroxybutanedioic acid, SULFATE ION, 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: | 2013-12-25 | | Release date: | 2014-03-05 | | Last modified: | 2015-02-25 | | 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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3TK2
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3U4R
 | | Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides | | Descriptor: | 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methylsulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide, RNA-directed RNA polymerase | | Authors: | Anilkumar, G.N, Selyutin, O, Rosenblum, S.B, Zeng, Q, Jiang, Y, Chan, T.-Y, Pu, H, Wang, L, Bennett, F, Chen, K.X, Lesburg, C.A, Duca, J.S, Gavalas, S, Huang, Y, Pinto, P, Sannagrahi, M, Velazquez, F, Venkataraman, S, Vilbubhan, B, Agrawal, S, Ferrari, E, Jiang, C.-K, Huang, H.-C, Shih, N.-Y, Njoroge, F.G, Kozlowski, J.A. | | Deposit date: | 2011-10-10 | | Release date: | 2011-12-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.
Bioorg.Med.Chem.Lett., 22, 2012
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3TNW
 | | Structure of CDK2/cyclin A in complex with CAN508 | | Descriptor: | 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL, Cyclin-A2, Cyclin-dependent kinase 2, ... | | Authors: | Baumli, S, Hole, A.J, Endicott, J.A. | | Deposit date: | 2011-09-02 | | Release date: | 2012-02-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The CDK9 C-helix Exhibits Conformational Plasticity That May Explain the Selectivity of CAN508.
Acs Chem.Biol., 7, 2012
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3UAP
 | | Crystal structure of glutathione transferase (TARGET EFI-501774) from methylococcus capsulatus str. bath | | Descriptor: | GLYCEROL, Glutathione S-transferase | | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Zencheck, W.D, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Imker, H.J, Armstrong, R.N, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2011-10-21 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of Glutathione S-Transferase from Methylococcus Capsulatus
To be Published
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3UBK
 | | Crystal structure of glutathione transferase (TARGET EFI-501770) from leptospira interrogans | | Descriptor: | CHLORIDE ION, GLYCEROL, Glutathione transferase, ... | | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Zencheck, W.D, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Imker, H.J, Armstrong, R.N, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2011-10-24 | | Release date: | 2011-11-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structure of Glutathione S-Transferase from Leptospira Interrogans
To be Published
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5VGL
 | | Crystal structure of lachrymatory factor synthase from Allium cepa | | Descriptor: | 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 (1.4 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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5T20
 | | Crystal Structure of Tarin Lectin bound to Trimannose | | Descriptor: | 1,2-ETHANEDIOL, Lectin, alpha-D-mannopyranose, ... | | Authors: | Pereira, P.R, Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2016-08-22 | | Release date: | 2016-09-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | High-resolution crystal structures of Colocasia esculenta tarin lectin.
Glycobiology, 27, 2017
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5T3D
 | | Crystal structure of holo-EntF a nonribosomal peptide synthetase in the thioester-forming conformation | | Descriptor: | 5'-({[(2R,3S)-3-amino-4-hydroxy-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}butyl]sulfonyl}amino)-5'-deoxyadenosine, Enterobactin synthase component F | | Authors: | Miller, B.R, Drake, E.J, Sundlov, J.A, Gulick, A.M. | | Deposit date: | 2016-08-25 | | Release date: | 2016-09-21 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structures of two distinct conformations of holo-non-ribosomal peptide synthetases.
Nature, 529, 2016
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3Q7Q
 | | Crystal Structure of Rad G-domain Q148A-GTP Analog Complex | | Descriptor: | CALCIUM ION, GTP-binding protein RAD, MAGNESIUM ION, ... | | Authors: | Sasson, Y, Navon-Perry, L, Hirsch, J.A. | | Deposit date: | 2011-01-05 | | Release date: | 2011-09-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | RGK Family G-Domain:GTP Analog Complex Structures and Nucleotide-Binding Properties.
J.Mol.Biol., 413, 2011
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3Q85
 | | Crystal Structure of Rem2 G-domain -GTP Analog Complex | | Descriptor: | GTP-binding protein REM 2, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Navon-Perry, L, Hirsch, J.A. | | Deposit date: | 2011-01-06 | | Release date: | 2011-09-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.757 Å) | | Cite: | RGK Family G-Domain:GTP Analog Complex Structures and Nucleotide-Binding Properties.
J.Mol.Biol., 413, 2011
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4O7H
 | | Crystal structure of a glutathione S-transferase from Rhodospirillum rubrum F11, Target EFI-507460 | | Descriptor: | Glutathione S-transferase | | 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, Stead, M, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Attonito, J.D, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-12-24 | | Release date: | 2014-01-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of a glutathione S-transferase from Rhodospirillum rubrum F11, Target EFI-507460
TO BE PUBLISHED
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4OGC
 | | Crystal structure of the Type II-C Cas9 enzyme from Actinomyces naeslundii | | Descriptor: | ACETATE ION, HNH endonuclease domain protein, MAGNESIUM ION, ... | | Authors: | Jiang, F, Ma, E, Lin, S, Doudna, J.A. | | Deposit date: | 2014-01-15 | | Release date: | 2014-02-12 | | Last modified: | 2014-03-26 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structures of Cas9 endonucleases reveal RNA-mediated conformational activation.
Science, 343, 2014
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3QB3
 | | Crystal structure of Staphylococcal nuclease variant Delta+PHS I92KL25A at cryogenic temperature | | Descriptor: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | | Authors: | Caro, J.A, Sue, G, Schlessman, J.L, Heroux, A, Garcia-Moreno E, B. | | Deposit date: | 2011-01-12 | | Release date: | 2012-01-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Relocation of internal ionizable residues to cavities created by single alanine substitutions
To be Published
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4MUZ
 | | Crystal structure of orotidine 5'-monophosphate decarboxylase from Archaeoglobus fulgidus complexed with inhibitor BMP | | Descriptor: | 6-HYDROXYURIDINE-5'-PHOSPHATE, GLYCEROL, Orotidine 5'-phosphate decarboxylase | | Authors: | Fedorov, A.A, Fedorov, E.V, Desai, B, Gerlt, J.A, Almo, S.C. | | Deposit date: | 2013-09-23 | | Release date: | 2013-10-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Crystal structure of orotidine 5'-monophosphate decarboxylase from Archaeoglobus fulgidus complexed with inhibitor BMP
To be Published
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4MX6
 | | Crystal structure of a trap periplasmic solute binding protein from shewanella oneidensis (SO_3134), target EFI-510275, with bound succinate | | Descriptor: | CHLORIDE ION, SUCCINIC ACID, TRAP-type C4-dicarboxylate:H+ symport system substrate-binding component DctP | | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, 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: | 2013-09-25 | | Release date: | 2013-10-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.1 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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3QEZ
 | | Crystal structure of the mutant T159V,V182A of orotidine 5'-monophosphate decarboxylase from Methanobacterium thermoautotrophicum complexed with the inhibitor BMP | | Descriptor: | 6-HYDROXYURIDINE-5'-PHOSPHATE, GLYCEROL, Orotidine 5'-phosphate decarboxylase | | Authors: | Fedorov, A.A, Fedorov, E.V, Desai, B, Gerlt, J.A, Almo, S.C. | | Deposit date: | 2011-01-20 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.5431 Å) | | Cite: | Conformational changes in orotidine 5'-monophosphate decarboxylase: a structure-based explanation for how the 5'-phosphate group activates the enzyme.
Biochemistry, 51, 2012
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