7SNS
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![BU of 7sns by Molmil](/molmil-images/mine/7sns) | 1.55A Resolution Structure of NanoLuc Luciferase | Descriptor: | ACETATE ION, Oplophorus-luciferin 2-monooxygenase catalytic subunit | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Wood, M.G, Encell, L.P, Wood, K.V. | Deposit date: | 2021-10-28 | Release date: | 2022-11-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | 1.55A Resolution Structure of NanoLuc Luciferase To be published
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7K5E
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![BU of 7k5e by Molmil](/molmil-images/mine/7k5e) | 1.75 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor JAG-5-7 | Descriptor: | 4-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione, Ferroxidase, POTASSIUM ION, ... | Authors: | Lovell, S, Battaile, K.P, Soldano, A, Punchi-Hewage, A, Meraz, K, Annor-Gyamfi, J.K, Yao, H, Bunce, R.A, Rivera, M. | Deposit date: | 2020-09-16 | Release date: | 2020-12-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Small Molecule Inhibitors of the Bacterioferritin (BfrB)-Ferredoxin (Bfd) Complex Kill Biofilm-Embedded Pseudomonas aeruginosa Cells. Acs Infect Dis., 7, 2021
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7K5F
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![BU of 7k5f by Molmil](/molmil-images/mine/7k5f) | 1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor KM-5-50 | Descriptor: | 4-{[(3-chloro-5-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione, Ferroxidase, POTASSIUM ION, ... | Authors: | Lovell, S, Battaile, K.P, Soldano, A, Punchi-Hewage, A, Meraz, K, Annor-Gyamfi, J.K, Yao, H, Bunce, R.A, Rivera, M. | Deposit date: | 2020-09-16 | Release date: | 2020-12-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Small Molecule Inhibitors of the Bacterioferritin (BfrB)-Ferredoxin (Bfd) Complex Kill Biofilm-Embedded Pseudomonas aeruginosa Cells. Acs Infect Dis., 7, 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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7SNW
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![BU of 7snw by Molmil](/molmil-images/mine/7snw) | 1.80A Resolution Structure of NanoLuc Luciferase with Bound Inhibitor PC 16026576 | Descriptor: | 2-(methoxycarbonyl)thiophene-3-sulfonic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Wood, M.G, Encell, L.P, Wood, K.V. | Deposit date: | 2021-10-28 | Release date: | 2022-11-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 1.80A Resolution Structure of NanoLuc Luciferase with Bound Inhibitor PC 16026576 To be published
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7K5G
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![BU of 7k5g by Molmil](/molmil-images/mine/7k5g) | 1.95 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor KM-5-28 | Descriptor: | 4-{[3-(2-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, Ferroxidase, POTASSIUM ION, ... | Authors: | Lovell, S, Battaile, K.P, Soldano, A, Punchi-Hewage, A, Meraz, K, Annor-Gyamfi, J.K, Yao, H, Bunce, R.A, Rivera, M. | Deposit date: | 2020-09-16 | Release date: | 2020-12-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Small Molecule Inhibitors of the Bacterioferritin (BfrB)-Ferredoxin (Bfd) Complex Kill Biofilm-Embedded Pseudomonas aeruginosa Cells. Acs Infect Dis., 7, 2021
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3Q8C
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![BU of 3q8c by Molmil](/molmil-images/mine/3q8c) | Crystal structure of Protective Antigen W346F (pH 5.5) | Descriptor: | CALCIUM ION, Protective antigen | Authors: | Lovell, S, Battaile, K.P, Rajapaksha, M, Janowiak, B.E, Andra, K.K, Bann, J.G. | Deposit date: | 2011-01-06 | Release date: | 2012-02-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | pH effects on binding between the anthrax protective antigen and the host cellular receptor CMG2. Protein Sci., 21, 2012
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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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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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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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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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3Q8F
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![BU of 3q8f by Molmil](/molmil-images/mine/3q8f) | Crystal structure of 2-Fluorohistine labeled Protective Antigen (pH 5.8) | Descriptor: | CALCIUM ION, Protective antigen, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Battaile, K.P, Rajapaksha, M, Janowiak, B.E, Andra, K.K, Bann, J.G. | Deposit date: | 2011-01-06 | Release date: | 2012-02-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | pH effects on binding between the anthrax protective antigen and the host cellular receptor CMG2. Protein Sci., 21, 2012
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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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7SNX
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![BU of 7snx by Molmil](/molmil-images/mine/7snx) | 1.70A Resolution Structure of NanoBiT Complementation Reporter Complex of LgBit and SmBiT Subunits | Descriptor: | GLYCEROL, Oplophorus-luciferin 2-monooxygenase catalytic subunit, Oplophorus-luciferin 2-monooxygenase catalytic subunit: C-terminal Peptide (11-mer) | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Wood, M.G, Encell, L.P, Wood, K.V. | Deposit date: | 2021-10-28 | Release date: | 2022-11-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 1.70A Resolution Structure of NanoBiT Complementation Reporter Complex of LgBit and SmBiT Subunits To be published
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7K0G
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![BU of 7k0g by Molmil](/molmil-images/mine/7k0g) | 1.85 A resolution structure of SARS-CoV 3CL protease in complex with deuterated GC376 | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 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 (1.85 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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7K0E
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![BU of 7k0e by Molmil](/molmil-images/mine/7k0e) | 1.90 A resolution structure of SARS-CoV-2 3CL protease in complex with deuterated GC376 | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, 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: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 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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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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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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3R9I
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![BU of 3r9i by Molmil](/molmil-images/mine/3r9i) | 2.6A resolution structure of MinD complexed with MinE (12-31) peptide | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Cell division topological specificity factor, Septum site-determining protein minD | Authors: | Lovell, S, Battaile, K.P, Park, K.-T, Wu, W, Holyoak, T, Lutkenhaus, J. | Deposit date: | 2011-03-25 | Release date: | 2011-08-17 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The Min Oscillator Uses MinD-Dependent Conformational Changes in MinE to Spatially Regulate Cytokinesis. Cell(Cambridge,Mass.), 146, 2011
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7LZY
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![BU of 7lzy by Molmil](/molmil-images/mine/7lzy) | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | Descriptor: | (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)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 (1.85 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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