1RX0
 
 | | Crystal structure of isobutyryl-CoA dehydrogenase complexed with substrate/ligand. | | 分子名称: | 1,2-ETHANEDIOL, ACETIC ACID, Acyl-CoA dehydrogenase family member 8, ... | | 著者 | Battaile, K.P, Nguyen, T.V, Vockley, J, Kim, J.J. | | 登録日 | 2003-12-18 | | 公開日 | 2004-04-20 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | 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 | | 分子名称: | ACETOACETYL-COENZYME A, FLAVIN-ADENINE DINUCLEOTIDE, short chain acyl-CoA dehydrogenase | | 著者 | Battaile, K.P, Molin-Case, J, Paschke, R, Wang, M, Bennett, D, Vockley, J, Kim, J.-J.P. | | 登録日 | 2001-08-07 | | 公開日 | 2002-02-13 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | 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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4P13
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4PAW
 | | Structure of hypothetical protein HP1257. | | 分子名称: | Orotate phosphoribosyltransferase, PHOSPHATE ION, THIOCYANATE ION, ... | | 著者 | Battaile, K.P, Lam, R, Lam, K, Romanov, V, Jones, K, Soloveychik, M, Pai, E.F, Chirgadze, N.Y. | | 登録日 | 2014-04-10 | | 公開日 | 2015-05-06 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | | 主引用文献 | Structure of hypothetical protein HP1257.
To Be Published
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4PAV
 | | Structure of hypothetical protein SA1046 from S. aureus. | | 分子名称: | Glyoxalase family protein | | 著者 | Battaile, K.P, Mulichak, A, Lam, R, Lam, K, Soloveychik, M, Romanov, V, Jones, K, Pai, E.F, Chirgadze, N.Y. | | 登録日 | 2014-04-10 | | 公開日 | 2015-05-06 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structure of hypothetical protein SA1046 from S. aureus.
To Be Published
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4PAU
 | | Hypothetical protein SA1058 from S. aureus. | | 分子名称: | CHLORIDE ION, Nitrogen regulatory protein A | | 著者 | Battaile, K.P, Wu-Brown, J, Romanov, V, Jones, K, Lam, R, Pai, E.F, Chirgadze, N.Y. | | 登録日 | 2014-04-10 | | 公開日 | 2015-05-06 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Hypothetical protein SA1058 from S. aureus.
To Be Published
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2BZG
 | | Crystal structure of thiopurine S-methyltransferase. | | 分子名称: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, S-ADENOSYL-L-HOMOCYSTEINE, THIOPURINE S-METHYLTRANSFERASE | | 著者 | 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) | | 登録日 | 2005-08-17 | | 公開日 | 2005-08-25 | | 最終更新日 | 2019-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | 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 | | 分子名称: | ACETATE ION, PhnB protein, ZINC ION | | 著者 | Battaile, K.P, Chirgadze, Y.N, Lam, R, Chan, T, Mihajlovic, V, Romanov, V, Pai, E, Mendez, V, Chirgadze, N.Y. | | 登録日 | 2016-06-09 | | 公開日 | 2017-01-18 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | | 主引用文献 | 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 | | 分子名称: | BROMIDE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Lam, R, Battaile, K.P, Chan, T, Romanov, V, Lam, K, Soloveychik, M, Wu-Brown, J, Pai, E.F, Chirgadze, N.Y. | | 登録日 | 2008-05-21 | | 公開日 | 2009-06-09 | | 最終更新日 | 2017-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Crystal structure of a putative esterase from Staphylococcus aureus
To be Published
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7KEY
 | | Protein Tyrosine Phosphatase 1B, Apo | | 分子名称: | ACETATE ION, MAGNESIUM ION, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Battaile, K.P, Chirgadze, Y, Ruzanov, M, Romanov, V, Lam, K, Gordon, R, Lin, A, Lam, R, Pai, E, Chirgadze, N. | | 登録日 | 2020-10-13 | | 公開日 | 2022-01-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.771 Å) | | 主引用文献 | 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 | | 分子名称: | 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid, MAGNESIUM ION, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Battaile, K.P, Chirgadze, Y, Ruzanov, M, Romanov, V, Lam, K, Gordon, R, Lin, A, Lam, R, Pai, E, Chirgadze, N. | | 登録日 | 2020-11-01 | | 公開日 | 2022-01-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.839 Å) | | 主引用文献 | Signal transfer in human protein tyrosine phosphatase PTP1B from allosteric inhibitor P00058.
J.Biomol.Struct.Dyn., 2021
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7RT0
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6XMK
 | | 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 7j | | 分子名称: | (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 | | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | 登録日 | 2020-06-30 | | 公開日 | 2020-07-08 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | 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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6MAB
 | | 1.7A resolution structure of RsbU from Chlamydia trachomatis (periplasmic domain) | | 分子名称: | ISOPROPYL ALCOHOL, Sigma regulatory family protein-PP2C phosphatase | | 著者 | Dmitriev, A, Lovell, S, Battaile, K.P, Soules, K, Hefty, P.S. | | 登録日 | 2018-08-27 | | 公開日 | 2019-09-04 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | 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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6MV1
 | | 2.15A resolution structure of the CS-b5R domains of human Ncb5or (NAD+ form) | | 分子名称: | Cytochrome b5 reductase 4, FLAVIN-ADENINE DINUCLEOTIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | 著者 | Lovell, S, Mehzabeen, N, Battaile, K.P, Benson, D.R, Cooper, A, Gao, P, Zhu, H. | | 登録日 | 2018-10-24 | | 公開日 | 2019-07-17 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | 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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6MV2
 | | 2.05A resolution structure of the CS-b5R domains of human Ncb5or (NADP+ form) | | 分子名称: | Cytochrome b5 reductase 4, FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Lovell, S, Mehzabeen, N, Battaile, K.P, Benson, D.R, Cooper, A, Gao, P, Zhu, H. | | 登録日 | 2018-10-24 | | 公開日 | 2019-07-17 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | 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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4DCD
 | | 1.6A resolution structure of PolioVirus 3C Protease Containing a covalently bound dipeptidyl inhibitor | | 分子名称: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Genome polyprotein, ... | | 著者 | Lovell, S, Battaile, K.P, Kim, Y, Tiew, K.-C, Mandadapu, S.R, Alliston, K.R, Groutas, W.C, Chang, K.O. | | 登録日 | 2012-01-17 | | 公開日 | 2012-09-05 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses.
J.Virol., 86, 2012
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4E6K
 | | 2.0 A resolution structure of Pseudomonas aeruginosa bacterioferritin (BfrB) in complex with bacterioferritin associated ferredoxin (Bfd) | | 分子名称: | Bacterioferritin, FE2/S2 (INORGANIC) CLUSTER, PHOSPHATE ION, ... | | 著者 | Lovell, S, Battaile, K.P, Yao, H, Wang, Y, Kumar, R, Ruvinsky, A, Vasker, I, Rivera, M. | | 登録日 | 2012-03-15 | | 公開日 | 2012-08-01 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | The Structure of the BfrB-Bfd Complex Reveals Protein-Protein Interactions Enabling Iron Release from Bacterioferritin.
J.Am.Chem.Soc., 134, 2012
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3E2I
 | | Crystal structure of Thymidine Kinase from S. aureus | | 分子名称: | GLYCEROL, Thymidine kinase, ZINC ION | | 著者 | Lam, R, Johns, K, Battaile, K.P, Romanov, V, Lam, K, Pai, E.F, Chirgadze, N.Y. | | 登録日 | 2008-08-05 | | 公開日 | 2009-08-11 | | 最終更新日 | 2017-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Crystal structure of Thymidine Kinase from S. aureus
To be Published
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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) | | 分子名称: | (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 | | 著者 | 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. | | 登録日 | 2014-12-16 | | 公開日 | 2015-03-25 | | 最終更新日 | 2017-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | 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) | | 分子名称: | (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 | | 著者 | 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. | | 登録日 | 2014-12-16 | | 公開日 | 2015-03-25 | | 最終更新日 | 2017-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | 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 | | 分子名称: | 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 | | 著者 | 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. | | 登録日 | 2014-12-16 | | 公開日 | 2015-03-25 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | 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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6NLI
 | | 1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 11) | | 分子名称: | 4-{[(2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione, FE (II) ION, Ferroxidase, ... | | 著者 | Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. | | 登録日 | 2019-01-08 | | 公開日 | 2019-05-08 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.
J.Am.Chem.Soc., 141, 2019
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6NLN
 | | 1.60 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 16) | | 分子名称: | 4-{[3-(3-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, FE (II) ION, Ferroxidase, ... | | 著者 | Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. | | 登録日 | 2019-01-08 | | 公開日 | 2019-05-08 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.
J.Am.Chem.Soc., 141, 2019
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6NLM
 | | 1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 15) | | 分子名称: | 4-{[3-(4-hydroxy-2-methoxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, FE (II) ION, Ferroxidase, ... | | 著者 | Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. | | 登録日 | 2019-01-08 | | 公開日 | 2019-05-08 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.
J.Am.Chem.Soc., 141, 2019
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