7K0H
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![BU of 7k0h by Molmil](/molmil-images/mine/7k0h) | 1.70 A resolution structure of SARS-CoV 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5) | Descriptor: | CHLORIDE ION, N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide, Replicase polyprotein 1a, ... | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-09-04 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection. Proc.Natl.Acad.Sci.USA, 118, 2021
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4ILO
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![BU of 4ilo by Molmil](/molmil-images/mine/4ilo) | 2.12A resolution structure of CT398 from Chlamydia trachomatis | Descriptor: | 1,2-ETHANEDIOL, CT398, ZINC ION | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Hefty, P.S. | Deposit date: | 2012-12-31 | Release date: | 2014-01-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | 2.12A resolution structure of CT398 from Chlamydia trachomatis To be Published
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3Q7R
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![BU of 3q7r by Molmil](/molmil-images/mine/3q7r) | 1.6A resolution structure of the ChxR receiver domain from Chlamydia trachomatis | Descriptor: | 1,2-ETHANEDIOL, Transcriptional regulatory protein | Authors: | Hickey, J, Lovell, S, Battaile, K.P, Hu, L, Middaugh, C.R, Hefty, P.S. | Deposit date: | 2011-01-05 | Release date: | 2011-07-20 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The atypical response regulator protein ChxR has structural characteristics and dimer interface interactions that are unique within the OmpR/PhoB subfamily. J.Biol.Chem., 286, 2011
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4NAM
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![BU of 4nam by Molmil](/molmil-images/mine/4nam) | 1.7A structure of 5-Fluoro Tryptophan Labeled Protective Antigen (W206Y) | Descriptor: | CALCIUM ION, Protective antigen | Authors: | Lovell, S, Battaile, K.P, Chadegani, F, Mulangi, V, Miyagi, M, Bann, J.G. | Deposit date: | 2013-10-22 | Release date: | 2014-01-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | (19)F nuclear magnetic resonance and crystallographic studies of 5-fluorotryptophan-labeled anthrax protective antigen and effects of the receptor on stability. Biochemistry, 53, 2014
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7K0F
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![BU of 7k0f by Molmil](/molmil-images/mine/7k0f) | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5) | Descriptor: | 3C-like proteinase, N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-09-04 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection. Proc.Natl.Acad.Sci.USA, 118, 2021
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4JBU
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![BU of 4jbu by Molmil](/molmil-images/mine/4jbu) | 1.65A structure of the T3SS tip protein LcrV (G28-D322, C273S) from Yersinia pestis | Descriptor: | TETRAETHYLENE GLYCOL, Virulence-associated V antigen | Authors: | Lovell, S, Chaudhury, S, Battaile, K.P, Plano, G, De Guzman, R.N. | Deposit date: | 2013-02-20 | Release date: | 2013-05-08 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure of the Yersinia pestis tip protein LcrV refined to 1.65A resolution Acta Crystallogr.,Sect.F, 69, 2013
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4JPO
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![BU of 4jpo by Molmil](/molmil-images/mine/4jpo) | 5A resolution structure of Proteasome Assembly Chaperone Hsm3 in complex with a C-terminal fragment of Rpt1 | Descriptor: | 26S protease regulatory subunit 7 homolog, DNA mismatch repair protein HSM3 | Authors: | Lovell, S, Battaile, K.P, Singh, R, Roelofs, J. | Deposit date: | 2013-03-19 | Release date: | 2013-04-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (5 Å) | Cite: | Reconfiguration of the proteasome during chaperone-mediated assembly. Nature, 497, 2013
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3O01
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![BU of 3o01 by Molmil](/molmil-images/mine/3o01) | The Crystal Structure of the Salmonella Type III Secretion System Tip Protein SipD in Complex with Deoxycholate | Descriptor: | (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, Cell invasion protein sipD, NICKEL (II) ION | Authors: | Chatterjee, S, Zhong, D, Nordhues, B.A, Battaile, K.P, Lovell, S, DeGuzman, R.N. | Deposit date: | 2010-07-18 | Release date: | 2010-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The crystal structures of the Salmonella type III secretion system tip protein SipD in complex with deoxycholate and chenodeoxycholate. Protein Sci., 20, 2011
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4JER
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![BU of 4jer by Molmil](/molmil-images/mine/4jer) | 1.1A resolution Apo structure of the hemophore HasA from Yersinia pestis (Tetragonal Form) | Descriptor: | Hemophore HasA, SODIUM ION | Authors: | Kumar, R, Lovell, S, Battaile, K.P, Rivera, M. | Deposit date: | 2013-02-27 | Release date: | 2013-04-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | The Hemophore HasA from Yersinia pestis (HasAyp) Coordinates Hemin with a Single Residue, Tyr75, and with Minimal Conformational Change. Biochemistry, 52, 2013
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3Q7S
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![BU of 3q7s by Molmil](/molmil-images/mine/3q7s) | 2.1A resolution structure of the ChxR receiver domain containing I3C from Chlamydia trachomatis | Descriptor: | 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, Transcriptional regulatory protein | Authors: | Hickey, J, Lovell, S, Battaile, K.P, Hu, L, Middaugh, C.R, Hefty, P.S. | Deposit date: | 2011-01-05 | Release date: | 2011-07-20 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The atypical response regulator protein ChxR has structural characteristics and dimer interface interactions that are unique within the OmpR/PhoB subfamily. J.Biol.Chem., 286, 2011
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3R2O
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![BU of 3r2o by Molmil](/molmil-images/mine/3r2o) | 1.95 A resolution structure of As-Isolated FtnA from Pseudomonas aeruginosa (pH 6.0) | Descriptor: | Bacterioferritin, SODIUM ION, SULFATE ION | Authors: | Lovell, S.W, Battaile, K.P, Yao, H, Jepkorir, G, Nama, P.V, Weeratunga, S, Rivera, M. | Deposit date: | 2011-03-14 | Release date: | 2011-05-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Two distinct ferritin-like molecules in Pseudomonas aeruginosa: the product of the bfrA gene is a bacterial ferritin (FtnA) and not a bacterioferritin (Bfr). Biochemistry, 50, 2011
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4O06
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![BU of 4o06 by Molmil](/molmil-images/mine/4o06) | 1.15A Resolution Structure of the Proteasome Assembly Chaperone Nas2 PDZ Domain | Descriptor: | Probable 26S proteasome regulatory subunit p27, SULFATE ION, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Singh, C.R, Chowdhury, W.Q, Geanes, E, Roelofs, J. | Deposit date: | 2013-12-13 | Release date: | 2014-04-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | 1.15 angstrom resolution structure of the proteasome-assembly chaperone Nas2 PDZ domain. Acta Crystallogr F Struct Biol Commun, 70, 2014
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3RIX
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![BU of 3rix by Molmil](/molmil-images/mine/3rix) | 1.7A resolution structure of a firefly luciferase-Aspulvinone J inhibitor complex | Descriptor: | (5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H)-one, Luciferin 4-monooxygenase | Authors: | Lovell, S, Battaile, K.P, Lopez, P.C, Auld, D.S, Schultz, P.J, MacArthur, R, Shen, M, Tamayo, G, Inglese, J, Sherman, D.H. | Deposit date: | 2011-04-14 | Release date: | 2011-12-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Titration-based screening for evaluation of natural product extracts: identification of an aspulvinone family of luciferase inhibitors. Chem.Biol., 18, 2011
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3R2L
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![BU of 3r2l by Molmil](/molmil-images/mine/3r2l) | 1.85A resolution structure of Iron Soaked FtnA from Pseudomonas aeruginosa (pH 7.5) | Descriptor: | Bacterioferritin, FE (III) ION, SODIUM ION | Authors: | Lovell, S.W, Battaile, K.P, Yao, H, Jepkorir, G, Nama, P.V, Weeratunga, S, Rivera, M. | Deposit date: | 2011-03-14 | Release date: | 2011-05-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Two distinct ferritin-like molecules in Pseudomonas aeruginosa: the product of the bfrA gene is a bacterial ferritin (FtnA) and not a bacterioferritin (Bfr). Biochemistry, 50, 2011
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3R2S
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![BU of 3r2s by Molmil](/molmil-images/mine/3r2s) | 2.1A resolution structure of Doubly Soaked FtnA from Pseudomonas aeruginosa (pH 6.0) | Descriptor: | Bacterioferritin, FE (III) ION, SODIUM ION, ... | Authors: | Lovell, S.W, Battaile, K.P, Yao, H, Jepkorir, G, Nama, P.V, Weeratunga, S, Rivera, M. | Deposit date: | 2011-03-14 | Release date: | 2011-05-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Two distinct ferritin-like molecules in Pseudomonas aeruginosa: the product of the bfrA gene is a bacterial ferritin (FtnA) and not a bacterioferritin (Bfr). Biochemistry, 50, 2011
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3R2R
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![BU of 3r2r by Molmil](/molmil-images/mine/3r2r) | 1.65A resolution structure of Iron Soaked FtnA from Pseudomonas aeruginosa (pH 6.0) | Descriptor: | Bacterioferritin, FE (III) ION, SODIUM ION, ... | Authors: | Lovell, S.W, Battaile, K.P, Yao, H, Jepkorir, G, Nama, P.V, Weeratunga, S, Rivera, M. | Deposit date: | 2011-03-14 | Release date: | 2011-05-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Two distinct ferritin-like molecules in Pseudomonas aeruginosa: the product of the bfrA gene is a bacterial ferritin (FtnA) and not a bacterioferritin (Bfr). Biochemistry, 50, 2011
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4ILQ
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![BU of 4ilq by Molmil](/molmil-images/mine/4ilq) | 2.60A resolution structure of CT771 from Chlamydia trachomatis | Descriptor: | CT771, GLYCEROL, SULFATE ION | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Hefty, P.S. | Deposit date: | 2012-12-31 | Release date: | 2014-01-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Chlamydia trachomatis CT771 (nudH) Is an Asymmetric Ap4A Hydrolase. Biochemistry, 53, 2014
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3R2M
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![BU of 3r2m by Molmil](/molmil-images/mine/3r2m) | 1.8A resolution structure of Doubly Soaked FtnA from Pseudomonas aeruginosa (pH 7.5) | Descriptor: | Bacterioferritin, FE (III) ION, SODIUM ION | Authors: | Lovell, S.W, Battaile, K.P, Yao, H, Jepkorir, G, Nama, P.V, Weeratunga, S, Rivera, M. | Deposit date: | 2011-03-14 | Release date: | 2011-05-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Two distinct ferritin-like molecules in Pseudomonas aeruginosa: the product of the bfrA gene is a bacterial ferritin (FtnA) and not a bacterioferritin (Bfr). Biochemistry, 50, 2011
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3R2H
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![BU of 3r2h by Molmil](/molmil-images/mine/3r2h) | 1.7 A resolution structure of As-Isolated FtnA from Pseudomonas aeruginosa (pH 10.5) | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, Bacterioferritin, SODIUM ION | Authors: | Lovell, S.W, Battaile, K.P, Yao, H, Jepkorir, G, Nama, P.V, Weeratunga, S, Rivera, M. | Deposit date: | 2011-03-14 | Release date: | 2011-05-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Two distinct ferritin-like molecules in Pseudomonas aeruginosa: the product of the bfrA gene is a bacterial ferritin (FtnA) and not a bacterioferritin (Bfr). Biochemistry, 50, 2011
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7M02
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![BU of 7m02 by Molmil](/molmil-images/mine/7m02) | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 17c | Descriptor: | (1R,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-03-10 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies. J.Med.Chem., 64, 2021
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7LZV
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![BU of 7lzv by Molmil](/molmil-images/mine/7lzv) | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 19b | Descriptor: | (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-03-10 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies. J.Med.Chem., 64, 2021
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7M00
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![BU of 7m00 by Molmil](/molmil-images/mine/7m00) | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 13c | Descriptor: | (1R,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, 3C-like proteinase | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-03-10 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies. J.Med.Chem., 64, 2021
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7LZW
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![BU of 7lzw by Molmil](/molmil-images/mine/7lzw) | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 20b (deuterated analog of 19b) | Descriptor: | (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-03-10 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies. J.Med.Chem., 64, 2021
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7LZZ
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![BU of 7lzz by Molmil](/molmil-images/mine/7lzz) | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 5c | Descriptor: | (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-03-10 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies. J.Med.Chem., 64, 2021
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7M03
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![BU of 7m03 by Molmil](/molmil-images/mine/7m03) | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 18c | Descriptor: | (1R,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase | Authors: | Kashipathy, M.M, Lovell, S, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-03-10 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies. J.Med.Chem., 64, 2021
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