1RX0
 
 | | Crystal structure of isobutyryl-CoA dehydrogenase complexed with substrate/ligand. | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, Acyl-CoA dehydrogenase family member 8, ... | | Authors: | Battaile, K.P, Nguyen, T.V, Vockley, J, Kim, J.J. | | Deposit date: | 2003-12-18 | | Release date: | 2004-04-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structures of Isobutyryl-CoA Dehydrogenase and Enzyme-Product Complex: COMPARISON WITH ISOVALERYL- AND SHORT-CHAIN ACYL-COA DEHYDROGENASES.
J.Biol.Chem., 279, 2004
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1JQI
 | | Crystal Structure of Rat Short Chain Acyl-CoA Dehydrogenase Complexed With Acetoacetyl-CoA | | Descriptor: | ACETOACETYL-COENZYME A, FLAVIN-ADENINE DINUCLEOTIDE, short chain acyl-CoA dehydrogenase | | Authors: | Battaile, K.P, Molin-Case, J, Paschke, R, Wang, M, Bennett, D, Vockley, J, Kim, J.-J.P. | | Deposit date: | 2001-08-07 | | Release date: | 2002-02-13 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal structure of rat short chain acyl-CoA dehydrogenase complexed with acetoacetyl-CoA: comparison with other acyl-CoA dehydrogenases.
J.Biol.Chem., 277, 2002
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4PAU
 | | Hypothetical protein SA1058 from S. aureus. | | Descriptor: | CHLORIDE ION, Nitrogen regulatory protein A | | Authors: | Battaile, K.P, Wu-Brown, J, Romanov, V, Jones, K, Lam, R, Pai, E.F, Chirgadze, N.Y. | | Deposit date: | 2014-04-10 | | Release date: | 2015-05-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Hypothetical protein SA1058 from S. aureus.
To Be Published
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4PAW
 | | Structure of hypothetical protein HP1257. | | Descriptor: | Orotate phosphoribosyltransferase, PHOSPHATE ION, THIOCYANATE ION, ... | | Authors: | Battaile, K.P, Lam, R, Lam, K, Romanov, V, Jones, K, Soloveychik, M, Pai, E.F, Chirgadze, N.Y. | | Deposit date: | 2014-04-10 | | Release date: | 2015-05-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Structure of hypothetical protein HP1257.
To Be Published
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4PAV
 | | Structure of hypothetical protein SA1046 from S. aureus. | | Descriptor: | Glyoxalase family protein | | Authors: | Battaile, K.P, Mulichak, A, Lam, R, Lam, K, Soloveychik, M, Romanov, V, Jones, K, Pai, E.F, Chirgadze, N.Y. | | Deposit date: | 2014-04-10 | | Release date: | 2015-05-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of hypothetical protein SA1046 from S. aureus.
To Be Published
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4P13
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2BZG
 | | Crystal structure of thiopurine S-methyltransferase. | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, S-ADENOSYL-L-HOMOCYSTEINE, THIOPURINE S-METHYLTRANSFERASE | | Authors: | Battaile, K.P, Wu, H, Zeng, H, Loppnau, P, Dong, A, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Plotnikov, A.N, Structural Genomics Consortium (SGC) | | Deposit date: | 2005-08-17 | | Release date: | 2005-08-25 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural Basis of Allele Variation of Human Thiopurine-S-Methyltransferase.
Proteins, 67, 2007
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5KEF
 | | Structure of hypothetical Staphylococcus protein SA0856 with zinc | | Descriptor: | ACETATE ION, PhnB protein, ZINC ION | | Authors: | Battaile, K.P, Chirgadze, Y.N, Lam, R, Chan, T, Mihajlovic, V, Romanov, V, Pai, E, Mendez, V, Chirgadze, N.Y. | | Deposit date: | 2016-06-09 | | Release date: | 2017-01-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Crystal structure of Staphylococcus aureus Zn-glyoxalase I: new subfamily of glyoxalase I family.
J. Biomol. Struct. Dyn., 36, 2018
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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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7KEY
 | | Protein Tyrosine Phosphatase 1B, Apo | | Descriptor: | ACETATE ION, MAGNESIUM ION, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Battaile, K.P, Chirgadze, Y, Ruzanov, M, Romanov, V, Lam, K, Gordon, R, Lin, A, Lam, R, Pai, E, Chirgadze, N. | | Deposit date: | 2020-10-13 | | Release date: | 2022-01-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.771 Å) | | Cite: | Signal transfer in human protein tyrosine phosphatase PTP1B from allosteric inhibitor P00058.
J.Biomol.Struct.Dyn., 2021
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7KLX
 | | Protein Tyrosine Phosphatase 1B with inhibitor | | Descriptor: | 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid, MAGNESIUM ION, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Battaile, K.P, Chirgadze, Y, Ruzanov, M, Romanov, V, Lam, K, Gordon, R, Lin, A, Lam, R, Pai, E, Chirgadze, N. | | Deposit date: | 2020-11-01 | | Release date: | 2022-01-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.839 Å) | | Cite: | Signal transfer in human protein tyrosine phosphatase PTP1B from allosteric inhibitor P00058.
J.Biomol.Struct.Dyn., 2021
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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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7RT0
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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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6XG7
 | | 1.3 A Resolution Structure of the of the NHL Repeat Region of D. melanogaster Thin | | Descriptor: | SULFATE ION, TETRAETHYLENE GLYCOL, Thin, ... | | Authors: | Kashipathy, M.M, Lovell, S, Battaile, K.P, Bawa, S, Geisbrecht, E.R. | | Deposit date: | 2020-06-17 | | Release date: | 2020-12-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Costameric integrin and sarcoglycan protein levels are altered in a Drosophila model for Limb-girdle muscular dystrophy type 2H.
Mol.Biol.Cell, 32, 2021
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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
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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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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
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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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6UID
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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
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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
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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
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4F49
 | | 2.25A resolution structure of Transmissible Gastroenteritis 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 proteinase, TETRAETHYLENE GLYCOL | | 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: | 2012-05-10 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses.
J.Virol., 86, 2012
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