4XBC
| 1.60 A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (Hexagonal Form) | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-LIKE PROTEASE, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Weerawarna, P.M, Uy, R.A.Z, Damalanka, V.C, Mandadapu, S.R, Alliston, K.R, Groutas, W.C, Chang, K.-O. | Deposit date: | 2014-12-16 | Release date: | 2015-03-25 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure-Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies. J.Med.Chem., 58, 2015
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4XBB
| 1.85A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate | Descriptor: | 3C-LIKE PROTEASE, SULFATE ION, diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Weerawarna, P.M, Uy, R.A.Z, Damalanka, V.C, Mandadapu, S.R, Alliston, K.R, Groutas, W.C, Chang, K.-O. | Deposit date: | 2014-12-16 | Release date: | 2015-03-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure-Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies. J.Med.Chem., 58, 2015
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2HA8
| Methyltransferase Domain of Human TAR (HIV-1) RNA binding protein 1 | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, TAR (HIV-1) RNA loop binding protein | Authors: | Min, J, Wu, H, Zeng, H, Loppnau, P, Battaile, K, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Plotnikov, A.N, Structural Genomics Consortium (SGC) | Deposit date: | 2006-06-12 | Release date: | 2006-07-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The Crystal Structure of Methyltransferase Domain of Human TAR (HIV-1) RNA binding protein 1 in complex with S-adenosyl-L-homocystein. To be Published
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5WKJ
| 2.05 A resolution structure of MERS 3CL protease in complex with inhibitor 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, CALCIUM ION, ... | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C. | Deposit date: | 2017-07-25 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element. Eur J Med Chem, 150, 2018
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5WKK
| 1.55 A resolution structure of MERS 3CL protease in complex with inhibitor GC813 | Descriptor: | (1R,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, MAGNESIUM ION, ... | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C. | Deposit date: | 2017-07-25 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element. Eur J Med Chem, 150, 2018
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5WKM
| 2.25 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 21 | Descriptor: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C. | Deposit date: | 2017-07-25 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element. Eur J Med Chem, 150, 2018
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5WKQ
| 2.10 A resolution structure of IpaB (residues 74-242) from Shigella flexneri | Descriptor: | Invasin IpaB | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Picking, W.L, Picking, W.D. | Deposit date: | 2017-07-25 | Release date: | 2018-05-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Using disruptive insertional mutagenesis to identify the in situ structure-function landscape of the Shigella translocator protein IpaB. Protein Sci., 27, 2018
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6NKL
| 2.2 A resolution structure of VapBC-1 from nontypeable Haemophilus influenzae | Descriptor: | Antitoxin VapB1, Ribonuclease VapC | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Molinaro, A.L, Daines, D.A. | Deposit date: | 2019-01-07 | Release date: | 2019-04-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal Structure of VapBC-1 from Nontypeable Haemophilus influenzae and the Effect of PIN Domain Mutations on Survival during Infection. J.Bacteriol., 201, 2019
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3D7R
| Crystal structure of a putative esterase from Staphylococcus aureus | Descriptor: | BROMIDE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Lam, R, Battaile, K.P, Chan, T, Romanov, V, Lam, K, Soloveychik, M, Wu-Brown, J, Pai, E.F, Chirgadze, N.Y. | Deposit date: | 2008-05-21 | Release date: | 2009-06-09 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Crystal structure of a putative esterase from Staphylococcus aureus To be Published
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3E2I
| Crystal structure of Thymidine Kinase from S. aureus | Descriptor: | GLYCEROL, Thymidine kinase, ZINC ION | Authors: | Lam, R, Johns, K, Battaile, K.P, Romanov, V, Lam, K, Pai, E.F, Chirgadze, N.Y. | Deposit date: | 2008-08-05 | Release date: | 2009-08-11 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Crystal structure of Thymidine Kinase from S. aureus To be Published
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4ZEG
| Crystal structure of TTK kinase domain in complex with a pyrazolopyrimidine inhibitor | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Dual specificity protein kinase TTK, ... | Authors: | Qiu, W, Plotnikova, O, Feher, M, Awrey, D.E, Battaile, K, Chirgadze, N.Y. | Deposit date: | 2015-04-20 | Release date: | 2016-04-27 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Crystal structure of TTK kinase domain in complex with a pyrazolopyrimidine inhibitor. To Be Published
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2O4D
| Crystal Structure of a hypothetical protein from Pseudomonas aeruginosa | Descriptor: | Hypothetical protein PA0269 | Authors: | McGrath, T.E, Battaile, K, Kisselman, G, Romanov, V, Wu-Brown, J, Virag, C, Ng, I, Kimber, M, Edwards, A.M, Pai, E.F, Chirgadze, N.Y. | Deposit date: | 2006-12-04 | Release date: | 2007-01-30 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal Structure of a hypothetical protein from Pseudomonas aeruginosa To be Published
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6DV2
| Crystal Structure of Human Mitochondrial Trifunctional Protein | Descriptor: | Trifunctional enzyme subunit alpha, mitochondrial, Trifunctional enzyme subunit beta | Authors: | Fu, Z, Xia, C, Battaile, K.P, Kim, J.P. | Deposit date: | 2018-06-22 | Release date: | 2018-09-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Crystal structure of human mitochondrial trifunctional protein, a fatty acid beta-oxidation metabolon. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6MV2
| 2.05A resolution structure of the CS-b5R domains of human Ncb5or (NADP+ form) | Descriptor: | Cytochrome b5 reductase 4, FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Benson, D.R, Cooper, A, Gao, P, Zhu, H. | Deposit date: | 2018-10-24 | Release date: | 2019-07-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal structures of the naturally fused CS and cytochrome b5reductase (b5R) domains of Ncb5or reveal an expanded CS fold, extensive CS-b5R interactions and productive binding of the NAD(P)+nicotinamide ring. Acta Crystallogr D Struct Biol, 75, 2019
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6MV1
| 2.15A resolution structure of the CS-b5R domains of human Ncb5or (NAD+ form) | Descriptor: | Cytochrome b5 reductase 4, FLAVIN-ADENINE DINUCLEOTIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Benson, D.R, Cooper, A, Gao, P, Zhu, H. | Deposit date: | 2018-10-24 | Release date: | 2019-07-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal structures of the naturally fused CS and cytochrome b5reductase (b5R) domains of Ncb5or reveal an expanded CS fold, extensive CS-b5R interactions and productive binding of the NAD(P)+nicotinamide ring. Acta Crystallogr D Struct Biol, 75, 2019
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3UR6
| 1.5A resolution structure of apo Norwalk Virus Protease | Descriptor: | 3C-like protease | Authors: | Lovell, S, Battaile, K.P, Kim, Y, Tiew, K.C, Mandadapu, S.R, Alliston, K.R, Groutas, W.C, Chang, K.O. | Deposit date: | 2011-11-21 | Release date: | 2012-09-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses. J.Virol., 86, 2012
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3UR9
| 1.65A resolution structure of Norwalk Virus Protease Containing a covalently bound dipeptidyl inhibitor | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like protease, CHLORIDE ION | Authors: | Lovell, S, Battaile, K.P, Kim, Y, Tiew, K.C, Mandadapu, S.R, Alliston, K.R, Groutas, W.C, Chang, K.O. | Deposit date: | 2011-11-21 | Release date: | 2012-09-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses. J.Virol., 86, 2012
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6E6S
| 1.45 A resolution structure of the C-terminally truncated [2Fe-2S] ferredoxin (Bfd) R26E/K46Y mutant from Pseudomonas aeruginosa | Descriptor: | Bacterioferritin-associated ferredoxin, FE2/S2 (INORGANIC) CLUSTER | Authors: | Lovell, S, Wijerathne, H, Battaile, K.P, Yao, H, Wang, Y, Rivera, M. | Deposit date: | 2018-07-25 | Release date: | 2018-09-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Bfd, a New Class of [2Fe-2S] Protein That Functions in Bacterial Iron Homeostasis, Requires a Structural Anion Binding Site. Biochemistry, 57, 2018
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6E6Q
| 1.20 A resolution structure of the C-terminally truncated [2Fe-2S] ferredoxin (Bfd) from Pseudomonas aeruginosa | Descriptor: | Bacterioferritin-associated ferredoxin, FE2/S2 (INORGANIC) CLUSTER | Authors: | Lovell, S, Wijerathne, H, Battaile, K.P, Yao, H, Wang, Y, Rivera, M. | Deposit date: | 2018-07-25 | Release date: | 2018-09-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Bfd, a New Class of [2Fe-2S] Protein That Functions in Bacterial Iron Homeostasis, Requires a Structural Anion Binding Site. Biochemistry, 57, 2018
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6E6R
| 1.50 A resolution structure of the C-terminally truncated [2Fe-2S] ferredoxin (Bfd) R26E mutant from Pseudomonas aeruginosa | Descriptor: | Bacterioferritin-associated ferredoxin, FE2/S2 (INORGANIC) CLUSTER | Authors: | Lovell, S, Wijerathne, H, Battaile, K.P, Yao, H, Wang, Y, Rivera, M. | Deposit date: | 2018-07-25 | Release date: | 2018-09-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Bfd, a New Class of [2Fe-2S] Protein That Functions in Bacterial Iron Homeostasis, Requires a Structural Anion Binding Site. Biochemistry, 57, 2018
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5FBM
| Crystal Structure of Histone Like Protein (HLP) from Streptococcus mutans Refined to 1.9 A Resolution | Descriptor: | DNA-binding protein HU | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, O'Neil, P, Biswas, I. | Deposit date: | 2015-12-14 | Release date: | 2016-04-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of histone-like protein from Streptococcus mutans refined to 1.9 angstrom resolution. Acta Crystallogr F Struct Biol Commun, 72, 2016
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5IBO
| 1.95A resolution structure of NanoLuc luciferase | Descriptor: | DECANOIC ACID, 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: | 2016-02-22 | Release date: | 2016-04-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | To be determined To be published
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3ISE
| Structure of mineralized Bfrb (double soak) from Pseudomonas aeruginosa to 2.8A Resolution | Descriptor: | Bacterioferritin, FE (III) ION, POTASSIUM ION, ... | Authors: | Lovell, S, Weeratunga, S.K, Battaile, K.P, Rivera, M. | Deposit date: | 2009-08-25 | Release date: | 2010-02-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Studies of Bacterioferritin B from Pseudomonas aeruginosa Suggest a Gating Mechanism for Iron Uptake via the Ferroxidase Center Biochemistry, 49, 2010
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3IS7
| Structure of mineralized Bfrb from Pseudomonas aeruginosa to 2.1A Resolution | Descriptor: | Bacterioferritin, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lovell, S, Weeratunga, S.K, Battaile, K.P, Rivera, M. | Deposit date: | 2009-08-25 | Release date: | 2010-02-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Studies of Bacterioferritin B from Pseudomonas aeruginosa Suggest a Gating Mechanism for Iron Uptake via the Ferroxidase Center Biochemistry, 49, 2010
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3IS8
| Structure of mineralized Bfrb soaked with FeSO4 from Pseudomonas aeruginosa to 2.25A Resolution | Descriptor: | Bacterioferritin, FE (II) ION, POTASSIUM ION, ... | Authors: | Lovell, S, Weeratunga, S.K, Battaile, K.P, Rivera, M. | Deposit date: | 2009-08-25 | Release date: | 2010-02-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural Studies of Bacterioferritin B from Pseudomonas aeruginosa Suggest a Gating Mechanism for Iron Uptake via the Ferroxidase Center Biochemistry, 49, 2010
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