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PDB: 959 results

7M00
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 13c
Descriptor: (1R,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Kashipathy, M.M, 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
7LZW
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 20b (deuterated analog of 19b)
Descriptor: (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Kashipathy, M.M, 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 (2.2 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
7LZZ
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 5c
Descriptor: (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Kashipathy, M.M, 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
7M03
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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
7LZY
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c
Descriptor: (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Kashipathy, M.M, 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 (1.85 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
7M01
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c
Descriptor: (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Kashipathy, M.M, 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 (1.65 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
7LZT
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8b
Descriptor: (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Lovell, S, Kashipathy, M.M, 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 (1.55 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
7LZX
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 1c
Descriptor: (1R,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Lovell, S, Kashipathy, M.M, 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 (1.65 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
7LZU
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 12b
Descriptor: (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Lovell, S, Kashipathy, M.M, 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 (1.6 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
7M04
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BU of 7m04 by Molmil
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 21c
Descriptor: (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Lovell, S, Kashipathy, M.M, 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 (1.75 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
3MNX
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Investigation of global and local effects of radiation damage on porcine pancreatic elastase. Fourth stage of radiation damage
Descriptor: Chymotrypsin-like elastase family member 1, SODIUM ION, SULFATE ION
Authors:Petrova, T, Ginell, S, Kim, Y, Joachimiak, G, Joachimiak, A.
Deposit date:2010-04-22
Release date:2010-05-05
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.386 Å)
Cite:X-ray-induced deterioration of disulfide bridges at atomic resolution.
Acta Crystallogr.,Sect.D, 66, 2010
3MSU
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Crystal Structure of Citrate Synthase from Francisella tularensis
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETIC ACID, CHLORIDE ION, ...
Authors:Maltseva, N, Kim, Y, Hasseman, J, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2010-04-29
Release date:2010-05-26
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.843 Å)
Cite:Crystal Structure of Citrate Synthase from Francisella tularensis
To be Published
7L52
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Crystal Structure of the Metallo Beta Lactamase L1 from Stenotrophomonas maltophilia Determined by Serial Crystallography
Descriptor: Putative metallo-beta-lactamase l1 (Beta-lactamase type ii) (Ec 3.5.2.6) (Penicillinase), ZINC ION
Authors:Wilamowski, M, Kim, Y, Sherrell, D.A, Lavens, A, Maltseva, N, Endres, M, Babnigg, G, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-12-21
Release date:2020-12-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal Structure of the Metallo Beta Lactamase L1 from Stenotrophomonas maltophilia Determined by Serial Crystallography
To Be Published
3MNC
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Investigation of global and local effects of radiation damage on porcine pancreatic elastase. Second stage of radiation damage
Descriptor: Chymotrypsin-like elastase family member 1, SODIUM ION, SULFATE ION
Authors:Petrova, T, Ginell, S, Kim, Y, Joachimiak, G, Joachimiak, A.
Deposit date:2010-04-21
Release date:2010-05-05
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.119 Å)
Cite:X-ray-induced deterioration of disulfide bridges at atomic resolution.
Acta Crystallogr.,Sect.D, 66, 2010
7ROA
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BU of 7roa by Molmil
Crystal structure of EntV136 from Enterococcus faecalis
Descriptor: EntV
Authors:Stogios, P.J, Evdokimova, E, Kim, Y, Garsin, D, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID), Center for Structural Biology of Infectious Diseases (CSBID)
Deposit date:2021-07-30
Release date:2022-10-12
Last modified:2023-01-25
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Structural and functional analysis of EntV reveals a 12 amino acid fragment protective against fungal infections.
Nat Commun, 13, 2022
3HYL
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BU of 3hyl by Molmil
Crystal Structure of Transketolase from Bacillus anthracis
Descriptor: CHLORIDE ION, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ...
Authors:Maltseva, N, Kim, Y, Kwon, K, Joachimiak, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2009-06-22
Release date:2009-06-30
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Crystal Structure of Transketolase from Bacillus anthracis
To be Published
3IGJ
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BU of 3igj by Molmil
Crystal Structure of Maltose O-acetyltransferase Complexed with Acetyl Coenzyme A from Bacillus anthracis
Descriptor: ACETYL COENZYME *A, FORMIC ACID, GLYCEROL, ...
Authors:Maltseva, N, Kim, Y, Papazisi, L, Anderson, W, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2009-07-27
Release date:2009-08-04
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal Structure of Maltose O-acetyltransferase Complexed with Acetyl Coenzyme A from Bacillus anthracis
To be Published
1PDQ
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BU of 1pdq by Molmil
Polycomb chromodomain complexed with the histone H3 tail containing trimethyllysine 27.
Descriptor: Histone H3.3, Polycomb protein
Authors:Fischle, W, Wang, Y, Jacobs, S.A, Kim, Y, Allis, C.D, Khorasanizadeh, S.
Deposit date:2003-05-20
Release date:2003-08-26
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Molecular basis for the discrimination of repressive methyl-lysine marks in histone H3 by Polycomb and HP1 chromodomains
Genes Dev., 17, 2003
3IQT
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BU of 3iqt by Molmil
Structure of the HPT domain of Sensor protein barA from Escherichia coli CFT073.
Descriptor: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Signal transduction histidine-protein kinase barA
Authors:Cuff, M.E, Rakowski, E, Kim, Y, Freeman, L, Joachimiak, A, Midwest Center for Structural Genomics (MCSG)
Deposit date:2009-08-20
Release date:2009-09-22
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structure of the HPT domain of Sensor protein barA from Escherichia coli CFT073.
TO BE PUBLISHED
3IYD
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BU of 3iyd by Molmil
Three-dimensional EM structure of an intact activator-dependent transcription initiation complex
Descriptor: ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Catabolite gene activator, DNA (98-MER), ...
Authors:Hudson, B.P, Quispe, J, Lara, S, Kim, Y, Berman, H, Arnold, E, Ebright, R.H, Lawson, C.L.
Deposit date:2009-08-01
Release date:2009-11-10
Last modified:2024-02-21
Method:ELECTRON MICROSCOPY (19.799999 Å)
Cite:Three-dimensional EM structure of an intact activator-dependent transcription initiation complex
Proc.Natl.Acad.Sci.USA, 106, 2009
3HLV
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Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and 16-alpha-hydroxy-estrone ((8S,9R,13S,14R,16R)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15, 16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Descriptor: (9beta,13alpha,16beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one, Estrogen receptor, Nuclear receptor coactivator 2
Authors:Rajan, S.S, Kim, Y, Vanek, K, Joachimiak, A, Greene, G.L.
Deposit date:2009-05-28
Release date:2010-06-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal structure of human alphaER-LBD in complex with GRIP peptide and 16alpha-hydroxyestrone
To be Published
3HM1
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BU of 3hm1 by Molmil
Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and estrone ((8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one)
Descriptor: (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one, Estrogen receptor, Nuclear receptor coactivator 2
Authors:Rajan, S.S, Kim, Y, Vanek, K, Liwanag, M, Joachimiak, A, Greene, G.L.
Deposit date:2009-05-28
Release date:2010-06-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and estrone ((8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15, 16-octahydro-6H-cyclopenta[a]phenanthren-17-one)
To be Published
8D5I
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BU of 8d5i by Molmil
Crystal structure of dihydropteroate synthase H182G mutant (folP-SMZ_B27) from soil uncultured bacterium in complex with pteroic acid and pyrophosphate
Descriptor: PTEROIC ACID, PYROPHOSPHATE 2-, folP-SMZ_B27
Authors:Stogios, P.J, Skarina, T, Kim, Y, Di Leo, R, Venkatesan, M, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2022-06-04
Release date:2022-06-15
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Crystal structure of dihydropteroate synthase H182G mutant (folP-SMZ_B27) from soil uncultured bacterium in complex with pteroic acid
To Be Published
1OT0
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Structure of Antimicrobial Peptide, HP (2-20) and its Analogues Derived from Helicobacter pylori, as Determined by 1H NMR Spectroscopy
Descriptor: 50S ribosomal protein L1
Authors:Lee, K.H, Lee, D.G, Park, Y, Hahm, K.-S, Kim, Y.
Deposit date:2003-03-21
Release date:2004-09-07
Last modified:2022-02-23
Method:SOLUTION NMR
Cite:Structure of Antimicrobial Peptide, HP (2-20) and its Analogues Derived from Helicobacter pylori, as Determined by 1H NMR Spectroscopy
To be published
1GWI
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BU of 1gwi by Molmil
The 1.92 A structure of Streptomyces coelicolor A3(2) CYP154C1: A new monooxygenase that functionalizes macrolide ring systems
Descriptor: CYTOCHROME P450 154C1, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
Authors:Podust, L.M, Kim, Y, Arase, M, Neely, B.A, Beck, B.J, Bach, H, Sherman, D.H, Lamb, D.C, Kelly, S.L, Waterman, M.R.
Deposit date:2002-03-15
Release date:2003-01-29
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:The 1.92 A Structure of Streptomyces Coelicolor A3(2) Cyp154C1: A New Monooxygenase that Functionalizes Macrolide Ring Systems
J.Biol.Chem., 278, 2003

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