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CRYSTAL STRUCTURE OF HUMAN SOLUBLE ADENYLYL CYCLASE IN COMPLEX WITH THE INHIBITOR TDI-011861
分子名称:	Adenylate cyclase type 10, [(3~{R})-4-[2-[2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-[bis(fluoranyl)methyl]pyrazol-4-yl]methyl]phenoxy]ethyl]morpholin-3-yl]methanol
著者	Steegborn, C, Kehr, M.
登録日	2022-09-28
公開日	2023-03-29
最終更新日	2024-02-07
実験手法	X-RAY DIFFRACTION (1.82 Å)
主引用文献	Design, Synthesis, and Pharmacological Evaluation of Second-Generation Soluble Adenylyl Cyclase (sAC, ADCY10) Inhibitors with Slow Dissociation Rates. J.Med.Chem., 65, 2022

2GU8

Discovery of 2-Pyrimidyl-5-Amidothiophenes as Novel and Potent Inhibitors for AKT: Synthesis and SAR Studies
分子名称:	CAMP-dependent protein kinase, alpha-catalytic subunit, N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE, ...
著者	Murray, J.M.
登録日	2006-04-28
公開日	2007-05-01
最終更新日	2011-07-13
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	Discovery of 2-pyrimidyl-5-amidothiophenes as potent inhibitors for AKT: synthesis and SAR studies Bioorg.Med.Chem.Lett., 16, 2006

4YCJ

Structure of Acetobacter aceti PurE Y154F
分子名称:	1,2-ETHANEDIOL, N5-carboxyaminoimidazole ribonucleotide mutase, SULFATE ION
著者	Kappock, T.J, Sullivan, K.L.
登録日	2015-02-20
公開日	2016-02-24
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (1.845 Å)
主引用文献	Structure of a single tryptophan mutant of Acetobacter aceti PurE To Be Published

4YG3

Structural basis of glycan recognition in neonate-specific rotaviruses
分子名称:	Outer capsid protein VP4, SULFATE ION
著者	Hu, L, Prasad, B.V.V.
登録日	2015-02-25
公開日	2015-09-30
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (2.285 Å)
主引用文献	Structural basis of glycan specificity in neonate-specific bovine-human reassortant rotavirus. Nat Commun, 6, 2015

3T3I

Glycogen Phosphorylase b in complex with GlcCF3U
分子名称:	1-(beta-D-glucopyranosyl)-5-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione, Glycogen phosphorylase, muscle form
著者	Kantsadi, A.L, Skamnaki, V.T, Leonidas, D.D.
登録日	2011-07-25
公開日	2012-02-15
最終更新日	2023-12-06
実験手法	X-RAY DIFFRACTION (2.65 Å)
主引用文献	The sigma-Hole Phenomenon of Halogen Atoms Forms the Structural Basis of the Strong Inhibitory Potency of C5 Halogen Substituted Glucopyranosyl Nucleosides towards Glycogen Phosphorylase b Chemmedchem, 7, 2012

6WY1

Crystal structure of an engineered thermostable dengue virus 2 envelope protein dimer
分子名称:	2-acetamido-2-deoxy-beta-D-glucopyranose, Dengue 2 soluble recombinant envelope
著者	Kudlacek, S.T, Lakshmanane, P, Kuhlman, B.
登録日	2020-05-12
公開日	2021-11-10
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (3.42 Å)
主引用文献	Designed, highly expressing, thermostable dengue virus 2 envelope protein dimers elicit quaternary epitope antibodies. Sci Adv, 7, 2021

8CNH

Crystal structure of human soluble adenylyl cyclase (sAC) in complex with inhibitor TDI-10512
分子名称:	1,2-ETHANEDIOL, ACETATE ION, Adenylate cyclase type 10, ...
著者	Steegborn, C.
登録日	2023-02-23
公開日	2023-04-26
最終更新日	2023-05-17
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation. J.Chem.Inf.Model., 63, 2023

8COJ

Crystal structure of human soluble adenylyl cyclase catalytic domain in complex with the inhibitor TDI-10228
分子名称:	1,2-ETHANEDIOL, 4-chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine, ACETATE ION, ...
著者	Steegborn, C, Fushimi, M.
登録日	2023-02-28
公開日	2023-04-26
最終更新日	2023-05-17
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation. J.Chem.Inf.Model., 63, 2023

4JF8

Crystal structure of a TrwG component of type IV secretion system protein from Bartonella birtlesii
分子名称:	1,2-ETHANEDIOL, TrwG component of type IV secretion system
著者	Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日	2013-02-27
公開日	2014-03-05
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (1.35 Å)
主引用文献	Structural Insight into How Bacteria Prevent Interference between Multiple Divergent Type IV Secretion Systems. MBio, 6, 2015

5WKJ

2.05 A resolution structure of MERS 3CL protease in complex with inhibitor GC376
分子名称:	(1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, CALCIUM ION, ...
著者	Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C.
登録日	2017-07-25
公開日	2018-04-04
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (2.05 Å)
主引用文献	Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element. Eur J Med Chem, 150, 2018

1QPB

PYRUVATE DECARBOYXLASE FROM YEAST (FORM B) COMPLEXED WITH PYRUVAMIDE
分子名称:	MAGNESIUM ION, PYRUVAMIDE, PYRUVATE DECARBOXYLASE (FORM B), ...
著者	Lu, G, Dobritzsch, D, Schneider, G.
登録日	1999-11-26
公開日	2000-02-04
最終更新日	2023-12-13
実験手法	X-RAY DIFFRACTION (2.4 Å)
主引用文献	The Structural Basis of Substrate Activation in Yeast Pyruvate Decarboxylase a Crystallographic and Kinetic Study Eur.J.Biochem., 267, 2000

5WKK

1.55 A resolution structure of MERS 3CL protease in complex with inhibitor GC813
分子名称:	(1R,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, MAGNESIUM ION, ...
著者	Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C.
登録日	2017-07-25
公開日	2018-04-04
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (1.55 Å)
主引用文献	Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element. Eur J Med Chem, 150, 2018

3T3G

Glycogen Phosphorylase b in complex with GlcBrU
分子名称:	5-bromo-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione, Glycogen phosphorylase, muscle form
著者	Kantsadi, A.L, Skamnaki, V.T, Leonidas, D.D.
登録日	2011-07-25
公開日	2012-02-15
最終更新日	2023-12-06
実験手法	X-RAY DIFFRACTION (2.4 Å)
主引用文献	The sigma-Hole Phenomenon of Halogen Atoms Forms the Structural Basis of the Strong Inhibitory Potency of C5 Halogen Substituted Glucopyranosyl Nucleosides towards Glycogen Phosphorylase b Chemmedchem, 7, 2012

3T3E

Glycogen phosphorylase b in complex with GlcClU
分子名称:	5-chloro-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione, Glycogen phosphorylase, muscle form
著者	Kantsadi, A.L, Skamnaki, V.T, Leonidas, D.D.
登録日	2011-07-25
公開日	2012-02-15
最終更新日	2023-12-06
実験手法	X-RAY DIFFRACTION (2.15 Å)
主引用文献	The sigma-Hole Phenomenon of Halogen Atoms Forms the Structural Basis of the Strong Inhibitory Potency of C5 Halogen Substituted Glucopyranosyl Nucleosides towards Glycogen Phosphorylase b Chemmedchem, 7, 2012

4ZDO

The crystal structure of T325S mutant of human SepSecS in complex with selenocysteine tRNA (tRNASec)
分子名称:	(5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, O-phosphoseryl-tRNA(Sec) selenium transferase, PHOSPHATE ION, ...
著者	French, R.L, Simonovic, M.
登録日	2015-04-17
公開日	2016-04-20
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (2.65 Å)
主引用文献	Structural basis for early-onset neurological disorders caused by mutations in human selenocysteine synthase. Sci Rep, 6, 2016

5DZV

Protocadherin alpha 7 extracellular cadherin domains 1-5
分子名称:	2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Protein Pcdha7, ...
著者	Goodman, K.M, Bahna, F, Honig, B, Shapiro, L.
登録日	2015-09-26
公開日	2016-05-04
最終更新日	2020-07-29
実験手法	X-RAY DIFFRACTION (3.6 Å)
主引用文献	Structural Basis of Diverse Homophilic Recognition by Clustered alpha- and beta-Protocadherins. Neuron, 90, 2016

4ZDL

The crystal structure of the T325S mutant of the human holo SepSecS
分子名称:	(5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, CITRATE ANION, O-phosphoseryl-tRNA(Sec) selenium transferase
著者	French, R.L, Simonovic, M.
登録日	2015-04-17
公開日	2016-04-20
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (2.26 Å)
主引用文献	Structural basis for early-onset neurological disorders caused by mutations in human selenocysteine synthase. Sci Rep, 6, 2016

1PVD

CRYSTAL STRUCTURE OF THE THIAMIN DIPHOSPHATE DEPENDENT ENZYME PYRUVATE DECARBOXYLASE FROM THE YEAST SACCHAROMYCES CEREVISIAE AT 2.3 ANGSTROMS RESOLUTION
分子名称:	MAGNESIUM ION, PYRUVATE DECARBOXYLASE, THIAMINE DIPHOSPHATE
著者	Furey, W, Arjunan, P.
登録日	1995-04-20
公開日	1995-07-31
最終更新日	2024-02-21
実験手法	X-RAY DIFFRACTION (2.3 Å)
主引用文献	Crystal structure of the thiamin diphosphate-dependent enzyme pyruvate decarboxylase from the yeast Saccharomyces cerevisiae at 2.3 A resolution. J.Mol.Biol., 256, 1996

1PPF

X-RAY CRYSTAL STRUCTURE OF THE COMPLEX OF HUMAN LEUKOCYTE ELASTASE (PMN ELASTASE) AND THE THIRD DOMAIN OF THE TURKEY OVOMUCOID INHIBITOR
分子名称:	HUMAN LEUKOCYTE ELASTASE, TURKEY OVOMUCOID INHIBITOR (OMTKY3), alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者	Bode, W, Wei, A-Z.
登録日	1991-10-24
公開日	1994-01-31
最終更新日	2020-07-29
実験手法	X-RAY DIFFRACTION (1.8 Å)
主引用文献	X-ray crystal structure of the complex of human leukocyte elastase (PMN elastase) and the third domain of the turkey ovomucoid inhibitor. EMBO J., 5, 1986

1HPH

STRUCTURE OF HUMAN PARATHYROID HORMONE 1-37 IN SOLUTION
分子名称:	HUMAN PARATHYROID HORMONE FRAGMENT 1 - 37
著者	Marx, U.C, Roesch, P.
登録日	1995-02-14
公開日	1995-07-10
最終更新日	2024-05-01
実験手法	SOLUTION NMR
主引用文献	Structure of human parathyroid hormone 1-37 in solution. J.Biol.Chem., 270, 1995

2HAI

Crystal structure of HCV NS5B RNA polymerase in complex with novel class of dihydropyrone-containing inhibitor.
分子名称:	(6S)-6-CYCLOPENTYL-6-[2-(3-FLUORO-4-ISOPROPOXYPHENYL)ETHYL]-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE, HEPATITIS C VIRUS NS5B RNA POLYMERASE
著者	Li, H, Love, R.L.
登録日	2006-06-12
公開日	2006-09-05
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (1.58 Å)
主引用文献	Identification and structure-based optimization of novel dihydropyrones as potent HCV RNA polymerase inhibitors. Bioorg.Med.Chem.Lett., 16, 2006

4KZ1

Crystal structure of the soluble domain of VirB8 from Bartonella grahamii
分子名称:	VirB8 protein
著者	Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日	2013-05-29
公開日	2014-03-12
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (2.55 Å)
主引用文献	Structural Insight into How Bacteria Prevent Interference between Multiple Divergent Type IV Secretion Systems. MBio, 6, 2015

8A06

Flavobacterium infecting lipid-containing phage FLiP penton protein
分子名称:	Penton protein P12
著者	Rissanen, I, Huiskonen, J.T.
登録日	2022-05-26
公開日	2022-12-14
実験手法	ELECTRON MICROSCOPY (4 Å)
主引用文献	Cryo-EM structure of ssDNA bacteriophage Phi CjT23 provides insight into early virus evolution. Nat Commun, 13, 2022

6XTT

Solution structure of Legionella pneumophila NttA
分子名称:	NttA
著者	Portlock, T.J, Garnett, J.A.
登録日	2020-01-16
公開日	2020-07-22
最終更新日	2023-06-14
実験手法	SOLUTION NMR
主引用文献	Structure, Dynamics and Cellular Insight Into Novel Substrates of theLegionella pneumophilaType II Secretion System. Front Mol Biosci, 7, 2020

7N4S

Bruton's tyrosine kinase in complex with compound 65
分子名称:	(3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one, Tyrosine-protein kinase BTK
著者	Metrick, C.M, Marcotte, D.J.
登録日	2021-06-04
公開日	2022-05-18
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (2.05 Å)
主引用文献	Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 44, 2021

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