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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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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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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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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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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4P13
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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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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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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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4EAM
 | | 1.70A resolution structure of apo beta-glycosidase (W33G) from sulfolobus solfataricus | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-galactosidase, ... | | Authors: | Lovell, S, Battaile, K.P, Deckert, K, Brunner, L.C, Budiardjo, S.J, Karanicolas, J. | | Deposit date: | 2012-03-22 | | Release date: | 2012-06-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Designing allosteric control into enzymes by chemical rescue of structure.
J.Am.Chem.Soc., 134, 2012
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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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2K1I
 | | Synthesis, Structure and Activities of an Oral Mucosal Alpha-Defensin from Rhesus Macaque | | Descriptor: | Mucosal Alpha-Defensin | | Authors: | Vasudevan, S.V, Yuan, J, Osapay, G, Tran, P, Tai, K, Selsted, M, Cocco, M.J. | | Deposit date: | 2008-03-05 | | Release date: | 2008-10-28 | | Last modified: | 2018-01-24 | | Method: | SOLUTION NMR | | Cite: | Synthesis, structure, and activities of an oral mucosal alpha-defensin from rhesus macaque.
J.Biol.Chem., 283, 2008
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5HL0
 | | Crystal Structure of c-Cbl TKBD in complex with SPRY2 peptide (54-60, pY55) Refined to 2.2A Resolution | | Descriptor: | E3 ubiquitin-protein ligase CBL, SODIUM ION, Sprouty 2 (SPRY2) | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Zhang, N, Cooper, A, Gao, P, Perez, R.P. | | Deposit date: | 2016-01-14 | | Release date: | 2017-01-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of c-Cbl TKBD in complex with SPRY2 peptide (54-60, pY55) Refined to 2.2A Resolution
To Be Published
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5HKX
 | | Crystal Structure of c-Cbl TKBD-RING domains (Y371E mutant) Refined to 1.85 A Resolution | | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase CBL, SODIUM ION, ... | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Zhang, N, Cooper, A, Gao, P, Perez, R.P. | | Deposit date: | 2016-01-14 | | Release date: | 2017-01-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structure of c-Cbl TKBD-RING domains (Y371E mutant) Refined to 1.85 A Resolution
To be published
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2Q5R
 | | Structure of apo Staphylococcus aureus D-tagatose-6-phosphate kinase | | Descriptor: | Tagatose-6-phosphate kinase | | Authors: | McGrath, T.E, Soloveychik, M, Romanov, V, Thambipillai, D, Dharamsi, A, Virag, C, Domagala, M, Pai, E.F, Edwards, A.M, Battaile, K, Chirgadze, N.Y. | | Deposit date: | 2007-06-01 | | Release date: | 2007-06-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of apo Staphylococcus aureus D-tagatose-6-phosphate kinase
TO BE PUBLISHED
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6MAB
 | | 1.7A resolution structure of RsbU from Chlamydia trachomatis (periplasmic domain) | | Descriptor: | ISOPROPYL ALCOHOL, Sigma regulatory family protein-PP2C phosphatase | | Authors: | Dmitriev, A, Lovell, S, Battaile, K.P, Soules, K, Hefty, P.S. | | Deposit date: | 2018-08-27 | | Release date: | 2019-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and ligand binding analyses of the periplasmic sensor domain of RsbU in Chlamydia trachomatis support a role in TCA cycle regulation.
Mol.Microbiol., 113, 2020
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5WEJ
 | | 1.95 A resolution structure of Norovirus 3CL protease in complex with a dipeptidyl oxazolidinone-based inhibitor | | Descriptor: | (2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide, Genome polyprotein | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Damalanka, V.C, Kim, Y, Kankanamalage, A.C.G, Rathnayake, A.D, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2017-07-10 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-guided design, synthesis and evaluation of oxazolidinone-based inhibitors of norovirus 3CL protease.
Eur J Med Chem, 143, 2017
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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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5VXL
 | | 2.80 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JPS-G3 | | Descriptor: | Invasin IpaD, single-domain antibody JPS-G3 | | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Picking, W.D, Picking, W.L. | | Deposit date: | 2017-05-23 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | 2.80 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JPS-G3
To Be Published
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5VXK
 | | 2.55 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-H2 | | Descriptor: | Invasin IpaD, single-domain antibody JMK-H2 | | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Picking, W.D, Picking, W.L. | | Deposit date: | 2017-05-23 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | 2.55 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-H2
To Be Published
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5VXM
 | | 2.05 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody 20ipaD | | Descriptor: | Invasin IpaD, Single-domain antibody 20ipaD | | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Picking, W.D, Picking, W.L. | | Deposit date: | 2017-05-23 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | 2.05 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody 20ipaD
To Be Published
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5W38
 | | 1.80A resolution structure of human IgG3 Fc (N392K) | | Descriptor: | CITRATE ANION, Immunoglobulin heavy constant gamma 3, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Shah, I, Tolbert, T.J. | | Deposit date: | 2017-06-07 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural characterization of the Man5 glycoform of human IgG3 Fc.
Mol. Immunol., 92, 2017
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9ASY
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a m-chlorobenzyl 2-pyrrolidone inhibitor | | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 2024
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9ATJ
 | | Crystal structure of MERS 3CL protease in complex with a m-chlorobenzyl 2-pyrrolidone inhibitor | | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 2024
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