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Crystal Structure of the Apo form of Thioesterase domain of Mtb Pks13
分子名称:	(2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol, Polyketide synthase Pks13 (Termination polyketide synthase)
著者	Aggarwal, A, Sacchettini, J.C.
登録日	2017-03-08
公開日	2017-07-05
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (1.723 Å)
主引用文献	Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13. Cell, 170, 2017

5V40

Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM6
分子名称:	Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
著者	Aggarwal, A, Sacchettini, J.C.
登録日	2017-03-08
公開日	2017-07-05
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (1.991 Å)
主引用文献	Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13. Cell, 170, 2017

5V42

Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM3
分子名称:	Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 5-hydroxy-2-phenyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxylate
著者	Aggarwal, A, Sacchettini, J.C.
登録日	2017-03-08
公開日	2017-07-05
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (1.987 Å)
主引用文献	Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13. Cell, 170, 2017

5V3Y

Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM16
分子名称:	2-(4-hydroxyphenyl)-~{N}-methyl-5-oxidanyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide, Polyketide synthase Pks13 (Termination polyketide synthase), SULFATE ION
著者	Aggarwal, A, Sacchettini, J.C.
登録日	2017-03-08
公開日	2017-07-05
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (1.98 Å)
主引用文献	Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13. Cell, 170, 2017

5V41

Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM5
分子名称:	Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate
著者	Aggarwal, A, Sacchettini, J.C.
登録日	2017-03-08
公開日	2017-07-05
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (2.051 Å)
主引用文献	Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13. Cell, 170, 2017

5V3Z

Crystal Structure of the D1607N mutant form of Thioesterase domain of Mtb Pks13
分子名称:	PENTAETHYLENE GLYCOL, Polyketide synthase Pks13 (Termination polyketide synthase), SULFATE ION
著者	Aggarwal, A, Sacchettini, J.C.
登録日	2017-03-08
公開日	2017-07-05
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (1.881 Å)
主引用文献	Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13. Cell, 170, 2017

5V3X

Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM1
分子名称:	Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
著者	Aggarwal, A, Sacchettini, J.C.
登録日	2017-03-08
公開日	2017-07-05
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (1.936 Å)
主引用文献	Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13. Cell, 170, 2017

7M7V

Crystal Structure of Mtb Pks13 Thioesterase domain in complex with Compound 6
分子名称:	5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide, Polyketide synthase Pks13
著者	Aggarwal, A, Sacchettini, J.C.
登録日	2021-03-29
公開日	2022-02-16
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (2.29 Å)
主引用文献	Optimization of TAM16, a Benzofuran That Inhibits the Thioesterase Activity of Pks13; Evaluation toward a Preclinical Candidate for a Novel Antituberculosis Clinical Target. J.Med.Chem., 65, 2022

2VU5

Crystal structure of Pndk from Bacillus anthracis
分子名称:	NUCLEOSIDE DIPHOSPHATE KINASE
著者	Misra, G, Aggarwal, A, Dube, D, Zaman, M.S, Singh, Y, Ramachandran, R.
登録日	2008-05-21
公開日	2009-03-10
最終更新日	2024-05-08
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Crystal Structure of the Bacillus Anthracis Nucleoside Diphosphate Kinase and its Characterization Reveals an Enzyme Adapted to Perform Under Stress Conditions. Proteins, 76, 2009

7M5A

Crystal Structure of human BAK in complex with W3W5_BID
分子名称:	BH3-interacting domain death agonist p15, Bcl-2 homologous antagonist/killer
著者	Singh, G, Aggarwal, A, Moldoveanu, T.
登録日	2021-03-23
公開日	2022-01-12
最終更新日	2024-10-09
実験手法	X-RAY DIFFRACTION (1.5 Å)
主引用文献	Structural basis of BAK activation in mitochondrial apoptosis initiation. Nat Commun, 13, 2022

7M5B

Crystal Structure of human BAK in complex with M3W5_BID
分子名称:	BH3-interacting domain death agonist p15, Bcl-2 homologous antagonist/killer, COPPER (II) ION
著者	Singh, G, Aggarwal, A, Moldoveanu, T.
登録日	2021-03-23
公開日	2022-01-12
最終更新日	2024-10-23
実験手法	X-RAY DIFFRACTION (1.85 Å)
主引用文献	Structural basis of BAK activation in mitochondrial apoptosis initiation. Nat Commun, 13, 2022

7M5C

Crystal Structure of human BAK in complex with WT BAK BH3 peptide
分子名称:	Bcl-2 homologous antagonist/killer, COPPER (II) ION, SULFATE ION
著者	Singh, G, Aggarwal, A, Moldoveanu, T.
登録日	2021-03-23
公開日	2022-01-12
最終更新日	2024-10-09
実験手法	X-RAY DIFFRACTION (3.06 Å)
主引用文献	Structural basis of BAK activation in mitochondrial apoptosis initiation. Nat Commun, 13, 2022

6W32

Crystal structure of Sfh5
分子名称:	PROTOPORPHYRIN IX CONTAINING FE, Phosphatidylinositol transfer protein SFH5
著者	Gulten, G, Khan, D, Aggarwal, A, Krieger, I, Sacchettini, J.C, Bankaitis, V.A.
登録日	2020-03-08
公開日	2020-11-25
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (2.9 Å)
主引用文献	A Sec14-like phosphatidylinositol transfer protein paralog defines a novel class of heme-binding proteins. Elife, 9, 2020

6UWA

Mouse PKC C1B and C2 domains
分子名称:	CITRIC ACID, LEAD (II) ION, Protein kinase C, ...
著者	Aggarwal, A, Mire, J, Sacchettini, J.C, Igumenova, T.
登録日	2019-11-04
公開日	2020-12-09
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.2 Å)
主引用文献	Mouse PKC C1B and C2 domains To Be Published

2LWE

Solution structure of mutant (T170E) second CARD of human RIG-I
分子名称:	Probable ATP-dependent RNA helicase DDX58
著者	Dutta, K, Ferrage, F, Aggarwal, A.
登録日	2012-07-27
公開日	2012-10-31
最終更新日	2024-05-01
実験手法	SOLUTION NMR
主引用文献	Structure and Dynamics of the Second CARD of Human RIG-I Provide Mechanistic Insights into Regulation of RIG-I Activation. Structure, 20, 2012

2LWD

Solution structure of second CARD of human RIG-I
分子名称:	Probable ATP-dependent RNA helicase DDX58
著者	Dutta, K, Ferrage, F, Aggarwal, A.
登録日	2012-07-27
公開日	2012-10-31
最終更新日	2024-05-01
実験手法	SOLUTION NMR
主引用文献	Structure and Dynamics of the Second CARD of Human RIG-I Provide Mechanistic Insights into Regulation of RIG-I Activation. Structure, 20, 2012

1IF1

INTERFERON REGULATORY FACTOR 1 (IRF-1) COMPLEX WITH DNA
分子名称:	DNA (26-MER), PROTEIN (INTERFERON REGULATORY FACTOR 1)
著者	Escalante, C.R, Yie, J, Thanos, D, Aggarwal, A.
登録日	1997-09-12
公開日	1998-02-25
最終更新日	2024-02-07
実験手法	X-RAY DIFFRACTION (3 Å)
主引用文献	Structure of IRF-1 with bound DNA reveals determinants of interferon regulation. Nature, 391, 1998

8BON

Structure of the SARS-CoV-2 spike glycoprotein in complex with the macrocyclic peptide S1B3inL1
分子名称:	2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Macrocyclic peptide S1B3inL1, ...
著者	Hurdiss, D.L.
登録日	2022-11-15
公開日	2023-06-28
最終更新日	2023-07-05
実験手法	ELECTRON MICROSCOPY (3.2 Å)
主引用文献	A broad-spectrum macrocyclic peptide inhibitor of the SARS-CoV-2 spike protein. Proc.Natl.Acad.Sci.USA, 120, 2023

3NE3

Mycobacterium tuberculosis Acyl Carrier Protein Synthase Apo structure
分子名称:	Holo-[acyl-carrier-protein] synthase
著者	Gokulan, K, Mycobacterium Tuberculosis Structural Proteomics Project (XMTB)
登録日	2010-06-08
公開日	2010-07-28
最終更新日	2024-02-21
実験手法	X-RAY DIFFRACTION (1.9 Å)
主引用文献	Mycobacterium tuberculosis acyl carrier protein synthase adopts two different pH-dependent structural conformations. Acta Crystallogr.,Sect.D, 67, 2011

3NE1

Mycobacterium tuberculosis Acyl Carrier Protein Synthase in complex with sulfate ion
分子名称:	Holo-[acyl-carrier-protein] synthase, SULFATE ION
著者	Gokulan, K.
登録日	2010-06-08
公開日	2010-07-21
最終更新日	2024-02-21
実験手法	X-RAY DIFFRACTION (2.51 Å)
主引用文献	Mycobacterium tuberculosis acyl carrier protein synthase adopts two different pH-dependent structural conformations. Acta Crystallogr.,Sect.D, 67, 2011

3NE9

Chronobacterium ammoiniagenes apo-ACPS structure
分子名称:	Phosphopantetheine protein transferase, Ppt1p, SULFATE ION
著者	Gokulan, K, Mycobacterium Tuberculosis Structural Proteomics Project (XMTB)
登録日	2010-06-08
公開日	2010-08-25
最終更新日	2020-09-09
実験手法	X-RAY DIFFRACTION (2.5 Å)
主引用文献	Mycobacterium tuberculosis acyl carrier protein synthase adopts two different pH-dependent structural conformations. Acta Crystallogr.,Sect.D, 67, 2011

7E9Y

Crystal structure of eLACCO1
分子名称:	(2S)-2-HYDROXYPROPANOIC ACID, CALCIUM ION, Lactate-binding periplasmic protein TTHA0766,Lactate-binding periplasmic protein TTHA0766
著者	Wen, Y, Campbell, R.E, Lemieux, M.J, Nasu, Y.
登録日	2021-03-05
公開日	2021-12-22
最終更新日	2023-11-29
実験手法	X-RAY DIFFRACTION (2.25 Å)
主引用文献	A genetically encoded fluorescent biosensor for extracellular L-lactate. Nat Commun, 12, 2021

7RNW

SARS-CoV-2 Main Protease in complex with a cyclic peptide inhibitor
分子名称:	3C-like proteinase, ACE-DTY-LEU-GLN-TYR-ALA-VAL-LEU-ARG-HIS-LYS-ARG-ARG-GLU-SEC
著者	Frkic, R.L, Jackson, C.J.
登録日	2021-07-30
公開日	2022-03-16
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (2.35 Å)
主引用文献	Antiviral cyclic peptides targeting the main protease of SARS-CoV-2. Chem Sci, 13, 2022

7VCM

crystal structure of GINKO1
分子名称:	Green fluorescent protein,Potassium binding protein Kbp,Green fluorescent protein, POTASSIUM ION
著者	Wen, Y, Campbell, R.E, Lemieux, M.J.
登録日	2021-09-03
公開日	2022-07-27
最終更新日	2024-11-06
実験手法	X-RAY DIFFRACTION (1.85 Å)
主引用文献	A sensitive and specific genetically-encoded potassium ion biosensor for in vivo applications across the tree of life. Plos Biol., 20, 2022

8TOQ

ACE2-peptide 1 complex
分子名称:	2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, CHLORIDE ION, ...
著者	Christie, M, Payne, R.J.
登録日	2023-08-03
公開日	2024-02-07
実験手法	X-RAY DIFFRACTION (2.3 Å)
主引用文献	Discovery of High Affinity Cyclic Peptide Ligands for Human ACE2 with SARS-CoV-2 Entry Inhibitory Activity. Acs Chem.Biol., 19, 2024

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