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PDB: 324 results

4JER
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BU of 4jer by Molmil
1.1A resolution Apo structure of the hemophore HasA from Yersinia pestis (Tetragonal Form)
Descriptor: Hemophore HasA, SODIUM ION
Authors:Kumar, R, Lovell, S, Battaile, K.P, Rivera, M.
Deposit date:2013-02-27
Release date:2013-04-24
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:The Hemophore HasA from Yersinia pestis (HasAyp) Coordinates Hemin with a Single Residue, Tyr75, and with Minimal Conformational Change.
Biochemistry, 52, 2013
4QFB
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BU of 4qfb by Molmil
1.99 A resolution structure of SeMet-CT263 (MTAN) from Chlamydia trachomatis
Descriptor: CT263
Authors:Barta, M.L, Thomas, K, Lovell, S, Battaile, K.P, Schramm, V.L, Hefty, P.S.
Deposit date:2014-05-20
Release date:2014-10-01
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.986 Å)
Cite:Structural and Biochemical Characterization of Chlamydia trachomatis Hypothetical Protein CT263 Supports That Menaquinone Synthesis Occurs through the Futalosine Pathway.
J.Biol.Chem., 289, 2014
1MUS
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BU of 1mus by Molmil
crystal structure of Tn5 transposase complexed with resolved outside end DNA
Descriptor: 1,2-ETHANEDIOL, DNA non-transferred strand, DNA transferred strand, ...
Authors:Holden, H.M, Thoden, J.B, Steiniger-White, M, Reznikoff, W.S, Lovell, S, Rayment, I.
Deposit date:2002-09-24
Release date:2002-09-27
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure/function insights into Tn5 transposition.
Curr.Opin.Struct.Biol., 14, 2004
3Q7R
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BU of 3q7r by Molmil
1.6A resolution structure of the ChxR receiver domain from Chlamydia trachomatis
Descriptor: 1,2-ETHANEDIOL, Transcriptional regulatory protein
Authors:Hickey, J, Lovell, S, Battaile, K.P, Hu, L, Middaugh, C.R, Hefty, P.S.
Deposit date:2011-01-05
Release date:2011-07-20
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:The atypical response regulator protein ChxR has structural characteristics and dimer interface interactions that are unique within the OmpR/PhoB subfamily.
J.Biol.Chem., 286, 2011
7M03
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BU of 7m03 by Molmil
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 18c
Descriptor: (1R,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase
Authors:Kashipathy, M.M, Lovell, S, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
3QH6
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BU of 3qh6 by Molmil
1.8A resolution structure of CT296 from Chlamydia trachomatis
Descriptor: CT296, TETRAETHYLENE GLYCOL
Authors:Kemege, K, Hickey, J, Lovell, S, Battaile, K.P, Zhang, Y, Hefty, P.S.
Deposit date:2011-01-25
Release date:2011-10-05
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Ab initio structural modeling of and experimental validation for Chlamydia trachomatis protein CT296 reveal structural similarity to Fe(II) 2-oxoglutarate-dependent enzymes.
J.Bacteriol., 193, 2011
7LKS
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BU of 7lks by Molmil
1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2f
Descriptor: (1R,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Kashipathy, M.M, Lovell, S, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C.
Deposit date:2021-02-02
Release date:2021-02-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
7LKT
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1.50 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2k
Descriptor: (1R,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Kashipathy, M.M, Lovell, S, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C.
Deposit date:2021-02-02
Release date:2021-02-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
3Q7T
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BU of 3q7t by Molmil
2.15A resolution structure (I41 Form) of the ChxR receiver domain from Chlamydia trachomatis
Descriptor: SODIUM ION, Transcriptional regulatory protein
Authors:Hickey, J, Lovell, S, Battaile, K.P, Hu, L, Middaugh, C.R, Hefty, P.S.
Deposit date:2011-01-05
Release date:2011-07-20
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:The atypical response regulator protein ChxR has structural characteristics and dimer interface interactions that are unique within the OmpR/PhoB subfamily.
J.Biol.Chem., 286, 2011
3Q7S
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BU of 3q7s by Molmil
2.1A resolution structure of the ChxR receiver domain containing I3C from Chlamydia trachomatis
Descriptor: 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, Transcriptional regulatory protein
Authors:Hickey, J, Lovell, S, Battaile, K.P, Hu, L, Middaugh, C.R, Hefty, P.S.
Deposit date:2011-01-05
Release date:2011-07-20
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The atypical response regulator protein ChxR has structural characteristics and dimer interface interactions that are unique within the OmpR/PhoB subfamily.
J.Biol.Chem., 286, 2011
3QH7
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BU of 3qh7 by Molmil
2.5 A resolution structure of Se-Met labeled CT296 from Chlamydia trachomatis
Descriptor: CT296
Authors:Kemege, K, Hickey, J, Lovell, S, Battaile, K.P, Zhang, Y, Hefty, P.S.
Deposit date:2011-01-25
Release date:2011-10-05
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (2.497 Å)
Cite:Ab initio structural modeling of and experimental validation for Chlamydia trachomatis protein CT296 reveal structural similarity to Fe(II) 2-oxoglutarate-dependent enzymes.
J. Bacteriol., 193, 2011
9ATS
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BU of 9ats by Molmil
Crystal structure of MERS 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (S-enantiomer)
Descriptor: (1S,2S)-2-{[N-({[(2S)-1-(cyclohexylmethyl)-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:2024-02-27
Release date:2024-07-10
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
9ATD
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BU of 9atd by Molmil
Crystal structure of MERS 3CL protease in complex with a ethylcyclohexyl 2-pyrrolidone inhibitor (S-enantiomer) inhibitor
Descriptor: (1R,2S)-2-{[N-({[(2S)-1-(2-cyclohexylethyl)-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-(2-cyclohexylethyl)-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
Last modified:2024-08-07
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., 67, 2024
5UE0
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BU of 5ue0 by Molmil
1.90 A resolution structure of CT622 C-terminal domain from Chlamydia trachomatis
Descriptor: CT622 protein, SULFATE ION
Authors:Barta, M.L, Lovell, S, Battaile, K.P, Hefty, P.S.
Deposit date:2016-12-29
Release date:2018-01-10
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The Loss of Expression of a Single Type 3 Effector (CT622) Strongly ReducesChlamydia trachomatisInfectivity and Growth.
Front Cell Infect Microbiol, 8, 2018
9ATE
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BU of 9ate by Molmil
Crystal structure of MERS 3CL protease in complex with a methylbicyclo[2.2.1]heptane 2-pyrrolidone inhibitor
Descriptor: (1R,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]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-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]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
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
9ATA
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BU of 9ata by Molmil
Crystal structure of MERS 3CL protease in complex with a phenylethyl 2-pyrrolidone inhibitor
Descriptor: (1R,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-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
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
9ATJ
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BU of 9atj by Molmil
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
Last modified:2024-08-07
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., 67, 2024
9ATT
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BU of 9att by Molmil
Crystal structure of MERS 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (R-enantiomer)
Descriptor: (1R,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-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-({[(2R)-1-(cyclohexylmethyl)-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:2024-02-27
Release date:2024-07-10
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
9ATF
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Crystal structure of MERS 3CL protease in complex with a 1-methyl-4,4-difluorocyclohexyl 2-pyrrolidone inhibitor
Descriptor: (1R,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)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
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
9ATI
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BU of 9ati by Molmil
Crystal structure of MERS 3CL protease in complex with a racemic bicyclo[2.2.1]heptenyl-methyl 2-pyrrolidone inhibitor
Descriptor: (1R,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-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
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
9ATG
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BU of 9atg by Molmil
Crystal structure of MERS 3CL protease in complex with a 2,2-difluoro-5-methylbenzo[1,3]dioxole 2-pyrrolidone inhibitor
Descriptor: (1R,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)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-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)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
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
9ATH
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BU of 9ath by Molmil
Crystal structure of MERS 3CL protease in complex with a methylbicyclo[2.2.1]heptene 2-pyrrolidone inhibitor
Descriptor: (1R,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]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-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]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
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
3Q8A
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Crystal structure of WT Protective Antigen (pH 5.5)
Descriptor: CALCIUM ION, Protective antigen
Authors:Rajapaksha, M, Lovell, S, Janowiak, B.E, Andra, K.K, Battaile, K.P, Bann, J.G.
Deposit date:2011-01-06
Release date:2012-01-18
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.129 Å)
Cite:pH effects on binding between the anthrax protective antigen and the host cellular receptor CMG2.
Protein Sci., 21, 2012
8FBQ
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Crystal structure of Plasmodium vivax glycylpeptide N-tetradecanoyltransferase (N-myristoyltransferase, NMT) bound to myristoyl-CoA and inhibitor 12b
Descriptor: 1-[(3M)-3-{3-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]pyridin-2-yl}phenyl]piperazine, ACETATE ION, CHLORIDE ION, ...
Authors:Fenwick, M.K, Staker, B.L, Lovell, S.W, Phan, I.Q, Early, J, Myler, P.J, Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2022-11-29
Release date:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Identification of potent and selective N-myristoyltransferase inhibitors of Plasmodium vivax liver stage hypnozoites and schizonts.
Nat Commun, 14, 2023

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