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8CD9
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BU of 8cd9 by Molmil
Cathepsin B1 from Schistosoma mansoni in complex with gallinamide analog 6
分子名称: 1,2-ETHANEDIOL, Cathepsin B-like peptidase (C01 family), SODIUM ION, ...
著者Rubesova, P, Brynda, J, Fanfrlik, J, Gerwick, W.H, Mares, M.
登録日2023-01-30
公開日2024-02-21
最終更新日2024-08-07
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Nature-Inspired Gallinamides Are Potent Antischistosomal Agents: Inhibition of the Cathepsin B1 Protease Target and Binding Mode Analysis.
Acs Infect Dis., 10, 2024
7JUJ
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BU of 7juj by Molmil
Cruzain bound to Gallinamide inhibitor
分子名称: Cruzipain, POTASSIUM ION, gallinamide A, ...
著者Silva, E.B, Sharma, V, Alvarez, L.H, Gerwick, W.H, McKerrow, J.H, Podust, L.M.
登録日2020-08-19
公開日2021-08-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi .
J.Med.Chem., 65, 2022
8CC2
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BU of 8cc2 by Molmil
Cathepsin B1 from Schistosoma mansoni in complex with gallinamide A
分子名称: Cathepsin B-like peptidase (C01 family), SODIUM ION, gallinamide A, ...
著者Rubesova, P, Brynda, J, Mares, M, Gerwick, W.H.
登録日2023-01-26
公開日2024-02-07
最終更新日2024-08-07
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Nature-Inspired Gallinamides Are Potent Antischistosomal Agents: Inhibition of the Cathepsin B1 Protease Target and Binding Mode Analysis.
Acs Infect Dis., 10, 2024
8CCU
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BU of 8ccu by Molmil
Cathepsin B1 from Schistosoma mansoni in complex with gallinamide analog 1
分子名称: Cathepsin B-like peptidase (C01 family), SODIUM ION, [(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-2-(2-methylpropyl)-5-oxidanylidene-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S},3~{S})-2-(dimethylamino)-3-methyl-pentanoate
著者Rubesova, P, Brynda, J, Gerwick, W.H, Mares, M.
登録日2023-01-27
公開日2024-02-07
最終更新日2024-08-07
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Nature-Inspired Gallinamides Are Potent Antischistosomal Agents: Inhibition of the Cathepsin B1 Protease Target and Binding Mode Analysis.
Acs Infect Dis., 10, 2024
3U1T
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BU of 3u1t by Molmil
Haloalkane Dehalogenase, DmmA, of marine microbial origin
分子名称: CHLORIDE ION, DmmA Haloalkane Dehalogenase, MALONATE ION
著者Gehret, J.J, Smith, J.L.
登録日2011-09-30
公開日2011-12-28
最終更新日2018-01-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure and activity of DmmA, a marine haloalkane dehalogenase.
Protein Sci., 21, 2012
5KP8
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BU of 5kp8 by Molmil
Crystal Structure of the Curacin Biosynthetic Pathway HMG Synthase in Complex with Acetyl Donor-ACP
分子名称: 4'-PHOSPHOPANTETHEINE, CurB, CurD, ...
著者Maloney, F.P, Smith, J.L.
登録日2016-07-02
公開日2016-08-31
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Anatomy of the beta-branching enzyme of polyketide biosynthesis and its interaction with an acyl-ACP substrate.
Proc.Natl.Acad.Sci.USA, 113, 2016
5KP5
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BU of 5kp5 by Molmil
Crystal Structure of the Curacin Biosynthetic Pathway HMG Synthase
分子名称: CurD, SULFATE ION
著者Maloney, F.P, Smith, J.L.
登録日2016-07-02
公開日2016-08-31
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Anatomy of the beta-branching enzyme of polyketide biosynthesis and its interaction with an acyl-ACP substrate.
Proc.Natl.Acad.Sci.USA, 113, 2016
5KP7
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BU of 5kp7 by Molmil
Crystal Structure of the Curacin Biosynthetic Pathway HMG Synthase in Complex with Holo Donor-ACP
分子名称: 4'-PHOSPHOPANTETHEINE, CurB, CurD, ...
著者Maloney, F.P, Smith, J.L.
登録日2016-07-02
公開日2016-08-31
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Anatomy of the beta-branching enzyme of polyketide biosynthesis and its interaction with an acyl-ACP substrate.
Proc.Natl.Acad.Sci.USA, 113, 2016
5KP6
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BU of 5kp6 by Molmil
Crystal Structure of the Curacin Biosynthetic Pathway HMG Synthase in Complex with Apo Donor-ACP
分子名称: CurB, CurD
著者Maloney, F.P, Smith, J.L.
登録日2016-07-02
公開日2016-08-31
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Anatomy of the beta-branching enzyme of polyketide biosynthesis and its interaction with an acyl-ACP substrate.
Proc.Natl.Acad.Sci.USA, 113, 2016
6B3A
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BU of 6b3a by Molmil
AprA Methyltransferase 1 - GNAT didomain in complex with Mn2+ and SAM
分子名称: AprA Methyltransferase 1, GLYCEROL, MANGANESE (II) ION, ...
著者Skiba, M.A, Smith, J.L.
登録日2017-09-21
公開日2017-11-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.784 Å)
主引用文献A Mononuclear Iron-Dependent Methyltransferase Catalyzes Initial Steps in Assembly of the Apratoxin A Polyketide Starter Unit.
ACS Chem. Biol., 12, 2017
6B3B
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BU of 6b3b by Molmil
AprA Methyltransferase 1 - GNAT in complex with Mn2+ , SAM, and Malonate
分子名称: AprA Methyltransferase 1, GLYCEROL, MALONATE ION, ...
著者Skiba, M.A, Smith, J.L.
登録日2017-09-21
公開日2017-11-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献A Mononuclear Iron-Dependent Methyltransferase Catalyzes Initial Steps in Assembly of the Apratoxin A Polyketide Starter Unit.
ACS Chem. Biol., 12, 2017
6B39
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BU of 6b39 by Molmil
AprA Methyltransferase 1 - GNAT in complex with SAH
分子名称: AprA Methyltransferase 1, S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION
著者Skiba, M.A, Smith, J.L.
登録日2017-09-21
公開日2017-11-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.392 Å)
主引用文献A Mononuclear Iron-Dependent Methyltransferase Catalyzes Initial Steps in Assembly of the Apratoxin A Polyketide Starter Unit.
ACS Chem. Biol., 12, 2017
6TH7
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BU of 6th7 by Molmil
Structure of porcine pancreatic elastase in complex with tutuilamide
分子名称: CALCIUM ION, Chymotrypsin-like elastase family member 1, Tutuilamide
著者Koehnke, J, Sikandar, A.
登録日2019-11-18
公開日2020-03-04
最終更新日2024-07-10
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Tutuilamides A-C: Vinyl-Chloride-Containing Cyclodepsipeptides from Marine Cyanobacteria with Potent Elastase Inhibitory Properties.
Acs Chem.Biol., 15, 2020
5THZ
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BU of 5thz by Molmil
Crystal structure of CurJ carbon methyltransferase
分子名称: CITRATE ANION, CurJ, GLYCEROL, ...
著者Skiba, M.A, Smith, J.L.
登録日2016-09-30
公開日2016-10-19
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Domain Organization and Active Site Architecture of a Polyketide Synthase C-methyltransferase.
ACS Chem. Biol., 11, 2016
5THY
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BU of 5thy by Molmil
Crystal structure of SeMet-Substituted CurJ carbon methyltransferase
分子名称: CurJ, OXIDIZED GLUTATHIONE DISULFIDE, S-ADENOSYL-L-HOMOCYSTEINE
著者Skiba, M.A, Smith, J.L.
登録日2016-09-30
公開日2016-10-19
最終更新日2019-12-04
実験手法X-RAY DIFFRACTION (2.087 Å)
主引用文献Domain Organization and Active Site Architecture of a Polyketide Synthase C-methyltransferase.
ACS Chem. Biol., 11, 2016
7UCH
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BU of 7uch by Molmil
AprA Methyltransferase 1 - GNAT in complex with Mn2+ , SAM, and Di-methyl-malonate
分子名称: AprA Methyltransferase 1, GLYCEROL, MANGANESE (II) ION, ...
著者Skiba, M.A, Lao, Y, Smith, J.L.
登録日2022-03-16
公開日2022-06-01
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Structural Basis for Control of Methylation Extent in Polyketide Synthase Metal-Dependent C -Methyltransferases.
Acs Chem.Biol., 17, 2022
6D6Y
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BU of 6d6y by Molmil
AprA Methyltransferase 2 - GNAT didomain in complex with SAH
分子名称: AprA Methyltransferase 2, S-ADENOSYL-L-HOMOCYSTEINE, trimethylamine oxide
著者Sikkema, A.P, Smith, J.L.
登録日2018-04-23
公開日2018-05-09
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.246 Å)
主引用文献Biosynthesis of t-Butyl in Apratoxin A: Functional Analysis and Architecture of a PKS Loading Module.
ACS Chem. Biol., 13, 2018
4GBM
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BU of 4gbm by Molmil
Sulfotransferase Domain from the Curacin Biosynthetic Pathway
分子名称: ADENOSINE-3'-5'-DIPHOSPHATE, CHLORIDE ION, CurM Sulfotransferase, ...
著者McCarthy, J.G, Smith, J.L.
登録日2012-07-27
公開日2012-10-17
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Structural basis of functional group activation by sulfotransferases in complex metabolic pathways.
Acs Chem.Biol., 7, 2012
4GOX
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BU of 4gox by Molmil
Sulfotransferase Domain from the Synechococcus PCC 7002 Olefin Synthase
分子名称: ADENOSINE-3'-5'-DIPHOSPHATE, Polyketide synthase
著者McCarthy, J.G, Smith, J.L.
登録日2012-08-20
公開日2012-10-17
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structural basis of functional group activation by sulfotransferases in complex metabolic pathways.
Acs Chem.Biol., 7, 2012
2Q34
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BU of 2q34 by Molmil
Crystal Structure of the ECH2 decarboxylase domain of CurF from Lyngbya majuscula, rhombohedral crystal form
分子名称: CurF
著者Geders, T.W, Mowers, J.C, Smith, J.L.
登録日2007-05-29
公開日2007-10-09
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Crystal structure of the ECH2 catalytic domain of CurF from Lyngbya majuscula. Insights into a decarboxylase involved in polyketide chain beta-branching.
J.Biol.Chem., 282, 2007
2Q35
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BU of 2q35 by Molmil
Crystal Structure of the Y82F variant of ECH2 decarboxylase domain of CurF from Lyngbya majuscula
分子名称: CHLORIDE ION, CurF, GLYCEROL
著者Geders, T.W, Mowers, J.C, Smith, J.L.
登録日2007-05-29
公開日2007-10-09
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Crystal structure of the ECH2 catalytic domain of CurF from Lyngbya majuscula. Insights into a decarboxylase involved in polyketide chain beta-branching.
J.Biol.Chem., 282, 2007
2REF
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BU of 2ref by Molmil
Crystal structure of the loading GNATL domain of CurA from Lyngbya majuscula soaked with malonyl-CoA
分子名称: ACETYL COENZYME *A, CurA
著者Geders, T.W, Smith, J.L.
登録日2007-09-26
公開日2007-11-20
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献GNAT-like strategy for polyketide chain initiation.
Science, 318, 2007
4MZ0
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BU of 4mz0 by Molmil
Structure of a ketosynthase-acyltransferase di-domain from module CurL of the curacin A polyketide synthase
分子名称: CALCIUM ION, CurL
著者Whicher, J.R, Smaga, S.S, Smith, J.L.
登録日2013-09-28
公開日2014-01-29
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Cyanobacterial polyketide synthase docking domains: a tool for engineering natural product biosynthesis.
Chem.Biol., 20, 2013
6MFC
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BU of 6mfc by Molmil
GphF GNAT-like decarboxylase
分子名称: GLYCEROL, GphF, PENTAETHYLENE GLYCOL
著者Skiba, M.A, Tran, C.L, Smith, J.L.
登録日2018-09-10
公開日2019-09-18
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.589 Å)
主引用文献Repurposing the GNAT Fold in the Initiation of Polyketide Biosynthesis.
Structure, 28, 2020
6MFD
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BU of 6mfd by Molmil
GphF GNAT-like decarboxylase in complex with isobutyryl-CoA
分子名称: ACETATE ION, GLYCEROL, GphF, ...
著者Skiba, M.A, Tran, C.L, Smith, J.L.
登録日2018-09-10
公開日2019-09-18
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.794 Å)
主引用文献Repurposing the GNAT Fold in the Initiation of Polyketide Biosynthesis.
Structure, 28, 2020

 

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