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PDB: 374 件
8E63
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Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl sulfane inhibitor
分子名称: (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 2-phenylsulfanylethyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase, ...
著者Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C.
登録日2022-08-22
公開日2022-09-28
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
4ROA
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1.90A resolution structure of SRPN2 (S358W) from Anopheles gambiae
分子名称: Serpin 2
著者Lovell, S, Battaile, K.P, Zhang, X, Meekins, D.A, An, C, Michel, K.
登録日2014-10-28
公開日2014-12-24
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural and Inhibitory Effects of Hinge Loop Mutagenesis in Serpin-2 from the Malaria Vector Anopheles gambiae.
J.Biol.Chem., 290, 2015
4RO9
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2.0A resolution structure of SRPN2 (S358E) from Anopheles gambiae
分子名称: GLYCEROL, Serpin 2
著者Lovell, S, Battaile, K.P, Zhang, X, Meekins, D.A, An, C, Michel, K.
登録日2014-10-28
公開日2014-12-24
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural and Inhibitory Effects of Hinge Loop Mutagenesis in Serpin-2 from the Malaria Vector Anopheles gambiae.
J.Biol.Chem., 290, 2015
4ROB
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2.8A resolution structure of SRPN2 (K198C) from Anopheles gambiae
分子名称: Serpin 2
著者Lovell, S, Battaile, K.P, Zhang, X, Meekins, D.A, An, C, Michel, K.
登録日2014-10-28
公開日2014-12-24
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献2.8A resolution structure of SRPN2 (K198C) from Anopheles gambiae
To be Published
4TK0
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Crystal Structure of human Tankyrase 2 in complex with DPQ.
分子名称: 5-[4-(piperidin-1-yl)butoxy]-3,4-dihydroisoquinolin-1(2H)-one, Tankyrase-2, ZINC ION
著者Qiu, W, Lam, R, Romanov, V, Gordon, R, Gebremeskel, S, Vodsedalek, J, Thompson, C, Beletskaya, I, Battaile, K.P, Pai, E.F, Chirgadze, N.Y.
登録日2014-05-25
公開日2014-11-05
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Acta Crystallogr.,Sect.D, 70, 2014
6NTY
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2.1 A resolution structure of the Musashi-2 (Msi2) RNA recognition motif 1 (RRM1) domain
分子名称: PHOSPHATE ION, RNA-binding protein Musashi homolog 2
著者Lovell, S, Kashipathy, M.M, Battaile, K.P, Lan, L, Xiaoqing, W, Cooper, A, Gao, F.P, Xu, L.
登録日2019-01-30
公開日2019-10-23
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystal and solution structures of human oncoprotein Musashi-2 N-terminal RNA recognition motif 1.
Proteins, 88, 2020
6MV1
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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
6MV2
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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
6NKL
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2.2 A resolution structure of VapBC-1 from nontypeable Haemophilus influenzae
分子名称: Antitoxin VapB1, Ribonuclease VapC
著者Lovell, S, Kashipathy, M.M, Battaile, K.P, Molinaro, A.L, Daines, D.A.
登録日2019-01-07
公開日2019-04-10
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal Structure of VapBC-1 from Nontypeable Haemophilus influenzae and the Effect of PIN Domain Mutations on Survival during Infection.
J.Bacteriol., 201, 2019
5KGN
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1.95A resolution structure of independent phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (2d)
分子名称: 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, GLYCEROL, ...
著者Lovell, S, Mehzabeen, N, Battaile, K.P, Yu, H, Dranchak, P, MacArthur, R, Li, Z, Carlow, T, Suga, H, Inglese, J.
登録日2016-06-13
公開日2017-04-05
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases.
Nat Commun, 8, 2017
5KGL
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2.45A resolution structure of Apo independent phosphoglycerate mutase from C. elegans (orthorhombic form)
分子名称: 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, MANGANESE (II) ION, ...
著者Lovell, S, Mehzabeen, N, Battaile, K.P, Yu, H, Dranchak, P, MacArthur, R, Li, Z, Carlow, T, Suga, H, Inglese, J.
登録日2016-06-13
公開日2017-04-05
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases.
Nat Commun, 8, 2017
5D8Y
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2.05A resolution structure of iron bound BfrB (L68A E81A) from Pseudomonas aeruginosa
分子名称: ACETATE ION, FE (II) ION, Ferroxidase, ...
著者Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M.
登録日2015-08-18
公開日2015-09-23
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
5D8P
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2.35A resolution structure of iron bound BfrB (wild-type, C2221 form) from Pseudomonas aeruginosa
分子名称: ACETATE ION, FE (II) ION, Ferroxidase, ...
著者Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M.
登録日2015-08-17
公開日2015-09-23
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
5D8X
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1.50A resolution structure of BfrB (L68A E81A) from Pseudomonas aeruginosa
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, Ferroxidase, ...
著者Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M.
登録日2015-08-18
公開日2015-09-23
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
5IBO
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BU of 5ibo by Molmil
1.95A resolution structure of NanoLuc luciferase
分子名称: DECANOIC ACID, Oplophorus-luciferin 2-monooxygenase catalytic subunit
著者Lovell, S, Mehzabeen, N, Battaile, K.P, Wood, M.G, Encell, L.P, Wood, K.V.
登録日2016-02-22
公開日2016-04-13
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献To be determined
To be published
5D8O
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1.90A resolution structure of BfrB (wild-type, C2221 form) from Pseudomonas aeruginosa
分子名称: Ferroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M.
登録日2015-08-17
公開日2015-09-23
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
5KGM
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2.95A resolution structure of Apo independent phosphoglycerate mutase from C. elegans (monoclinic form)
分子名称: 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, MANGANESE (II) ION, ...
著者Lovell, S, Mehzabeen, N, Battaile, K.P, Yu, H, Dranchak, P, MacArthur, R, Li, Z, Carlow, T, Suga, H, Inglese, J.
登録日2016-06-13
公開日2017-04-05
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases.
Nat Commun, 8, 2017
5DGJ
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1.0A resolution structure of Norovirus 3CL protease in complex an oxadiazole-based, cell permeable macrocyclic (20-mer) inhibitor
分子名称: 3C-LIKE PROTEASE, tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate
著者Lovell, S, Battaile, K.P, Mehzabeen, N, Damalanka, V.C, Kim, Y, Alliston, K.R, Weerawarna, P.M, Kankanamalage, A.C.G, Lushington, G.H, Chang, K.-O, Groutas, W.C.
登録日2015-08-27
公開日2016-02-10
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Oxadiazole-Based Cell Permeable Macrocyclic Transition State Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 59, 2016
5DG6
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2.35A resolution structure of Norovirus 3CL protease in complex an oxadiazole-based, cell permeable macrocyclic (21-mer) inhibitor
分子名称: 3C-LIKE PROTEASE, CHLORIDE ION, tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate
著者Lovell, S, Battaile, K.P, Mehzabeen, N, Damalanka, V.C, Kim, Y, Alliston, K.R, Weerawarna, P.M, Kankanamalage, A.C.G, Lushington, G.H, Chang, K.-O, Groutas, W.C.
登録日2015-08-27
公開日2016-02-10
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Oxadiazole-Based Cell Permeable Macrocyclic Transition State Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 59, 2016
5D8S
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2.55A resolution structure of BfrB (E85A) from Pseudomonas aeruginosa
分子名称: Ferroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE
著者Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M.
登録日2015-08-17
公開日2015-09-23
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
5D8R
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2.50A resolution structure of BfrB (E81A) from Pseudomonas aeruginosa
分子名称: Ferroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE
著者Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M.
登録日2015-08-17
公開日2015-09-23
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
5E0G
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1.20 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (17-mer) inhibitor
分子名称: (phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate, CHLORIDE ION, Norovirus 3C-like protease
著者Lovell, S, Battaile, K.P, Mehzabeen, N, Weerawarna, P.M, Kim, Y, Kankanamalage, A.C.G, Damalanka, V.C, Lushington, G.H, Alliston, K.R, Chang, K.-O, Groutas, W.C.
登録日2015-09-28
公開日2016-05-04
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.
Eur.J.Med.Chem., 119, 2016
5D8Q
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2.20A resolution structure of BfrB (L68A) from Pseudomonas aeruginosa
分子名称: ARSENIC, Ferroxidase, MAGNESIUM ION, ...
著者Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M.
登録日2015-08-17
公開日2015-09-23
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
4F49
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2.25A resolution structure of Transmissible Gastroenteritis Virus 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, 3C-like proteinase, TETRAETHYLENE GLYCOL
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2012-05-10
公開日2012-09-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses.
J.Virol., 86, 2012
5TG1
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1.40 A resolution structure of Norovirus 3CL protease in complex with the a m-chlorophenyl substituted macrocyclic inhibitor (17-mer)
分子名称: (4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione, 3C-LIKE PROTEASE, CHLORIDE ION
著者Lovell, S, Battaile, K.P, Mehzabeen, N, Damalanka, V.C, Kim, Y, Kankanamalage, A.C.G, Chang, K.-O, Groutas, W.C.
登録日2016-09-27
公開日2017-01-11
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease.
Eur J Med Chem, 127, 2016

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