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
|
|
7TPM
| Structure of the outer-membrane lipoprotein carrier protein (LolA) from Borrelia burgdorferi | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, CHLORIDE ION, Outer membrane lipoprotein carrier protein LolA, ... | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Zueckert, W.R. | Deposit date: | 2022-01-25 | Release date: | 2023-03-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of the outer-membrane lipoprotein carrier protein (LolA) from Borrelia burgdorferi To be published
|
|
9BK2
| Crystal structure of Lactate dehydrogenase in complex with 4-((4-(1-methyl-1H-imidazole-2-carbonyl)phenyl)amino)-4-oxo-2-(4-(trifluoromethyl)phenyl)butanoic acid (S-enantiomer, monoclinic P form) | Descriptor: | (2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid, DIMETHYL SULFOXIDE, L-lactate dehydrogenase A chain, ... | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Sharma, H. | Deposit date: | 2024-04-26 | Release date: | 2024-07-10 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Synthesis and biological characterization of an orally bioavailable lactate dehydrogenase-A inhibitor against pancreatic cancer. Eur.J.Med.Chem., 275, 2024
|
|
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
|
|
7RT0
| |
6W5H
| 1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5d | Descriptor: | 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate, 3C-LIKE PROTEASE | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-03-13 | Release date: | 2020-09-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. J.Med.Chem., 63, 2020
|
|
4XBD
| 1.45A 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 (Orthorhombic P 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 | 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 (1.45 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
|
|
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
|
|
8G1W
| Crystal Structure Matriptase (C731S) in Complex with Inhibitor VD4162B | Descriptor: | CHLORIDE ION, Cyclic peptide inhibitor (ACE)Y(DTR)(NLE)(KCM), Cyclic peptide inhibitor (ACE)Y(DTR)(NLE)(THZ), ... | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Janetka, J.W. | Deposit date: | 2023-02-03 | Release date: | 2024-02-07 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Mechanism-Based Macrocyclic Inhibitors of Serine Proteases. J.Med.Chem., 67, 2024
|
|
8G1V
| Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132-2 | Descriptor: | CHLORIDE ION, GLYCEROL, N~2~-{[3-(acetamidomethyl)phenyl]acetyl}-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1,1-dihydroxypentan-2-yl]-L-leucinamide, ... | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Janetka, J.W. | Deposit date: | 2023-02-03 | Release date: | 2024-07-10 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Use of protease substrate specificity screening in the rational design of selective protease inhibitors with unnatural amino acids: Application to HGFA, matriptase, and hepsin. Protein Sci., 33, 2024
|
|
3CXK
| 1.7 A Crystal structure of methionine-R-sulfoxide reductase from Burkholderia pseudomallei: crystallization in a microfluidic crystal card. | Descriptor: | ACETATE ION, Methionine-R-sulfoxide reductase, ZINC ION | Authors: | Lovell, S, Gerdts, C, Staker, B, Craigen, D, Stewart, L, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2008-04-24 | Release date: | 2008-05-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The plug-based nanovolume Microcapillary Protein Crystallization System (MPCS). Acta Crystallogr.,Sect.D, 64, 2008
|
|
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
|
|
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
|
|
5KGM
| 2.95A resolution structure of Apo independent phosphoglycerate mutase from C. elegans (monoclinic form) | Descriptor: | 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, MANGANESE (II) ION, ... | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Yu, H, Dranchak, P, MacArthur, R, Li, Z, Carlow, T, Suga, H, Inglese, J. | Deposit date: | 2016-06-13 | Release date: | 2017-04-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases. Nat Commun, 8, 2017
|
|
5KGL
| 2.45A resolution structure of Apo independent phosphoglycerate mutase from C. elegans (orthorhombic form) | Descriptor: | 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, MANGANESE (II) ION, ... | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Yu, H, Dranchak, P, MacArthur, R, Li, Z, Carlow, T, Suga, H, Inglese, J. | Deposit date: | 2016-06-13 | Release date: | 2017-04-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases. Nat Commun, 8, 2017
|
|
6XMK
| 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 7j | Descriptor: | (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]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, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-06-30 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice. Sci Transl Med, 12, 2020
|
|
5KGN
| 1.95A resolution structure of independent phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (2d) | Descriptor: | 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, GLYCEROL, ... | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Yu, H, Dranchak, P, MacArthur, R, Li, Z, Carlow, T, Suga, H, Inglese, J. | Deposit date: | 2016-06-13 | Release date: | 2017-04-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases. Nat Commun, 8, 2017
|
|
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
|
|
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
|
|
5T6D
| 2.10 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7l (hexagonal form) | Descriptor: | 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L- alaninamide, Genome polyprotein | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Damalanka, V.C, Weerawarna, P.M, Doyle, S.T, Alsoudi, A.F, Dissanayake, D.M.P, Chang, K.-O, Groutas, W.C. | Deposit date: | 2016-09-01 | Release date: | 2016-11-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors. Eur J Med Chem, 126, 2016
|
|
5T6F
| 1.90 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7l (orthorhombic P form) | Descriptor: | 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L- alaninamide, Genome polyprotein | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Damalanka, V.C, Weerawarna, P.M, Doyle, S.T, Alsoudi, A.F, Dissanayake, D.M.P, Chang, K.-O, Groutas, W.C. | Deposit date: | 2016-09-01 | Release date: | 2016-11-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors. Eur J Med Chem, 126, 2016
|
|
5T6G
| 2.45 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7m (hexagonal form) | Descriptor: | 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide, Genome polyprotein | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Damalanka, V.C, Weerawarna, P.M, Doyle, S.T, Alsoudi, A.F, Dissanayake, D.M.P, Chang, K.-O, Groutas, W.C. | Deposit date: | 2016-09-01 | Release date: | 2016-11-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors. Eur J Med Chem, 126, 2016
|
|
2RHJ
| Synthetic Gene Encoded Bacillus Subtilis FtsZ with Two Sulfate Ions and Sodium Ion in the Nucleotide Pocket | Descriptor: | ACETATE ION, Cell Division Protein ftsZ, SODIUM ION, ... | Authors: | Lovell, S, Halloran, Z, Hjerrild, K, Sheridan, D, Burgin, A, Stewart, L, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D) | Deposit date: | 2007-10-09 | Release date: | 2008-10-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.761 Å) | Cite: | Combined protein construct and synthetic gene engineering for heterologous protein expression and crystallization using Gene Composer. BMC Biotechnol., 9, 2009
|
|
2RHH
| Synthetic Gene Encoded Bacillus Subtilis FtsZ with Bound Sulfate Ion | Descriptor: | Cell Division Protein ftsZ, SULFATE ION | Authors: | Lovell, S, Halloran, Z, Hjerrild, K, Sheridan, D, Burgin, A, Stewart, L, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D) | Deposit date: | 2007-10-09 | Release date: | 2008-10-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Combined protein construct and synthetic gene engineering for heterologous protein expression and crystallization using Gene Composer. BMC Biotechnol., 9, 2009
|
|
2RHL
| Synthetic Gene Encoded Bacillus Subtilis FtsZ NCS Dimer with Bound GDP | Descriptor: | Cell Division Protein ftsZ, GUANOSINE-5'-DIPHOSPHATE | Authors: | Lovell, S, Halloran, Z, Hjerrild, K, Sheridan, D, Burgin, A, Stewart, L, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D) | Deposit date: | 2007-10-09 | Release date: | 2008-10-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Combined protein construct and synthetic gene engineering for heterologous protein expression and crystallization using Gene Composer. BMC Biotechnol., 9, 2009
|
|