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Tryptophan Synthase from Salmonella typhimurium in complex with two molecules of N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor in the alpha-site and a single F6F molecule in the beta-site at 1.54 Angstrom resolution.
分子名称:	2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, DIMETHYL SULFOXIDE, PYRIDOXAL-5'-PHOSPHATE, ...
著者	Hilario, E, Caulkins, B.G, Young, R.P, Dunn, M.F, Mueller, L.J, Fan, L.
登録日	2015-05-08
公開日	2016-02-10
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (1.54 Å)
主引用文献	Visualizing the tunnel in tryptophan synthase with crystallography: Insights into a selective filter for accommodating indole and rejecting water. Biochim.Biophys.Acta, 1864, 2016

4KKX

Crystal structure of Tryptophan Synthase from Salmonella typhimurium with 2-aminophenol quinonoid in the beta site and the F6 inhibitor in the alpha site
分子名称:	1,2-ETHANEDIOL, 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, DI(HYDROXYETHYL)ETHER, ...
著者	Hilario, E, Niks, D, Dunn, M.F, Mueller, L.J, Fan, L.
登録日	2013-05-06
公開日	2014-01-01
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (1.77 Å)
主引用文献	Allostery and substrate channeling in the tryptophan synthase bienzyme complex: evidence for two subunit conformations and four quaternary states. Biochemistry, 52, 2013

8JT8

Crystal structure of 5-HT2AR in complex with (R)-IHCH-7179
分子名称:	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-(4-fluorophenyl)-4-[(7R)-2,5,11-triazatetracyclo[7.6.1.0^2,7.0^12,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl]butan-1-one, 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, ...
著者	Chen, Z, Fan, L, Wang, S.
登録日	2023-06-21
公開日	2024-02-28
最終更新日	2024-05-08
実験手法	X-RAY DIFFRACTION (2.7 Å)
主引用文献	Flexible scaffold-based cheminformatics approach for polypharmacological drug design. Cell, 187, 2024

7WC8

Crystal structure of serotonin 2A receptor in complex with lumateperone
分子名称:	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one, 5-hydroxytryptamine receptor 2A,5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, ...
著者	Cao, D, Yu, J, Wang, H, Luo, Z, Liu, X, He, L, Qi, J, Fan, L, Tang, L, Chen, Z, Li, J, Cheng, J, Wang, S.
登録日	2021-12-18
公開日	2022-01-26
最終更新日	2023-11-29
実験手法	X-RAY DIFFRACTION (2.45 Å)
主引用文献	Structure-based discovery of nonhallucinogenic psychedelic analogs. Science, 375, 2022

7WC4

Crystal structure of serotonin 2A receptor in complex with serotonin
分子名称:	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 5-hydroxytryptamine receptor 2A,5-hydroxytryptamine receptor 2A,5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, CHOLESTEROL, ...
著者	Cao, D, Yu, J, Wang, H, Luo, Z, Liu, X, He, L, Qi, J, Fan, L, Tang, L, Chen, Z, Li, J, Cheng, J, Wang, S.
登録日	2021-12-18
公開日	2022-01-26
最終更新日	2023-11-29
実験手法	X-RAY DIFFRACTION (3.2 Å)
主引用文献	Structure-based discovery of nonhallucinogenic psychedelic analogs. Science, 375, 2022

7WC5

Crystal structure of serotonin 2A receptor in complex with psilocin
分子名称:	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-ol, 5-hydroxytryptamine receptor 2A, ...
著者	Cao, D, Yu, J, Wang, H, Luo, Z, Liu, X, He, L, Qi, J, Fan, L, Tang, L, Chen, Z, Li, J, Cheng, J, Wang, S.
登録日	2021-12-18
公開日	2022-01-26
最終更新日	2023-11-29
実験手法	X-RAY DIFFRACTION (3.2 Å)
主引用文献	Structure-based discovery of nonhallucinogenic psychedelic analogs. Science, 375, 2022

7WC6

Crystal structure of serotonin 2A receptor in complex with LSD
分子名称:	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide, 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, ...
著者	Cao, D, Yu, J, Wang, H, Luo, Z, Liu, X, He, L, Qi, J, Fan, L, Tang, L, Chen, Z, Li, J, Cheng, J, Wang, S.
登録日	2021-12-18
公開日	2022-01-26
最終更新日	2023-11-29
実験手法	X-RAY DIFFRACTION (2.6 Å)
主引用文献	Structure-based discovery of nonhallucinogenic psychedelic analogs. Science, 375, 2022

7WC7

Crystal structure of serotonin 2A receptor in complex with lisuride
分子名称:	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 5-hydroxytryptamine receptor 2A,5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, CHOLESTEROL, ...
著者	Cao, D, Yu, J, Wang, H, Luo, Z, Liu, X, He, L, Qi, J, Fan, L, Tang, L, Chen, Z, Li, J, Cheng, J, Wang, S.
登録日	2021-12-18
公開日	2022-01-26
最終更新日	2023-11-29
実験手法	X-RAY DIFFRACTION (2.6 Å)
主引用文献	Structure-based discovery of nonhallucinogenic psychedelic analogs. Science, 375, 2022

7WC9

Crystal structure of serotonin 2A receptor in complex with non-hallucinogenic psychedelic analog
分子名称:	(10~{R},15~{S})-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-triene, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 5-hydroxytryptamine receptor 2A,5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, ...
著者	Cao, D, Yu, J, Wang, H, Luo, Z, Liu, X, He, L, Qi, J, Fan, L, Tang, L, Chen, Z, Li, J, Cheng, J, Wang, S.
登録日	2021-12-18
公開日	2022-01-26
最終更新日	2023-11-29
実験手法	X-RAY DIFFRACTION (2.5 Å)
主引用文献	Structure-based discovery of nonhallucinogenic psychedelic analogs. Science, 375, 2022

7VOD

Crystal structure of 5-HT2AR in complex with cariprazine
分子名称:	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea, 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, ...
著者	Chen, Z, Fan, L, Wang, H, Yu, J, Lu, D, Qi, J, Nie, F, Luo, Z, Liu, Z, Cheng, J, Wang, S.
登録日	2021-10-13
公開日	2021-12-22
最終更新日	2023-11-29
実験手法	X-RAY DIFFRACTION (3.3 Å)
主引用文献	Structure-based design of a novel third-generation antipsychotic drug lead with potential antidepressant properties. Nat.Neurosci., 25, 2022

7VOE

Crystal structure of 5-HT2AR in complex with aripiprazole
分子名称:	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, 7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one, ...
著者	Chen, Z, Fan, L, Wang, H, Yu, J, Lu, D, Qi, J, Nie, F, Luo, Z, Liu, Z, Cheng, J, Wang, S.
登録日	2021-10-13
公開日	2021-12-22
最終更新日	2023-11-29
実験手法	X-RAY DIFFRACTION (2.9 Å)
主引用文献	Structure-based design of a novel third-generation antipsychotic drug lead with potential antidepressant properties. Nat.Neurosci., 25, 2022

6X9O

High resolution cryoEM structure of huntingtin in complex with HAP40
分子名称:	40-kDa huntingtin-associated protein, Huntingtin
著者	Harding, R.J, Deme, J.C, Lea, S.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
登録日	2020-06-03
公開日	2020-06-17
最終更新日	2022-03-30
実験手法	ELECTRON MICROSCOPY (2.6 Å)
主引用文献	Huntingtin structure is orchestrated by HAP40 and shows a polyglutamine expansion-specific interaction with exon 1. Commun Biol, 4, 2021

6U2A

ShyA endopeptidase from Vibrio cholera (open form)
分子名称:	ShyA endopeptidase, ZINC ION
著者	Saper, M.A, Kelley, A.
登録日	2019-08-19
公開日	2020-05-27
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (2.3 Å)
主引用文献	Structural basis of peptidoglycan endopeptidase regulation. Proc.Natl.Acad.Sci.USA, 117, 2020

6UE4

ShyA Endopeptidase from Vibrio cholerae (Closed form)
分子名称:	GLYCEROL, ShyA endopeptidase, ZINC ION
著者	Mao, Y, Sulpizio, A.
登録日	2019-09-20
公開日	2020-05-27
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (2.08 Å)
主引用文献	Structural basis of peptidoglycan endopeptidase regulation. Proc.Natl.Acad.Sci.USA, 117, 2020

7KFA

PCSK9 in complex with PCSK9i a 13mer cyclic peptide LDLR disruptor
分子名称:	1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, CALCIUM ION, Proprotein convertase subtilisin/kexin type 9, ...
著者	Chopra, R, Xu, M, Spraggon, G.
登録日	2020-10-13
公開日	2021-11-10
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (2.45 Å)
主引用文献	Identification of a PCSK9-LDLR disruptor peptide with in vivo function. Cell Chem Biol, 29, 2022

7KEV

PCSK9 in complex with a cyclic peptide LDLR disruptor
分子名称:	CALCIUM ION, Proprotein convertase subtilisin/kexin type 9, Proprotein convertase subtilisin/kexin type 9 Propeptide, ...
著者	Spraggon, G, Chopra, R.
登録日	2020-10-12
公開日	2021-11-24
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (2.8 Å)
主引用文献	Identification of a PCSK9-LDLR disruptor peptide with in vivo function. Cell Chem Biol, 29, 2022

6CSV

The structure of the Cep63-Cep152 heterotetrameric complex
分子名称:	Centrosomal protein of 63 kDa,Centrosomal protein of 152 kDa
著者	Lee, E, Chen, Y, Zhang, L, Kim, T.S, Ahn, J.I, Park, J.E, Lee, K.S.
登録日	2018-03-21
公開日	2019-03-27
最終更新日	2024-03-13
実験手法	X-RAY DIFFRACTION (2.5 Å)
主引用文献	Molecular architecture of a cylindrical self-assembly at human centrosomes. Nat Commun, 10, 2019

6CSU

The structure of the Cep63-Cep152 heterotetrameric complex
分子名称:	Centrosomal protein of 152 kDa, Centrosomal protein of 63 kDa
著者	Lee, E, Chen, Y, Zhang, L, Kim, T.S, Ahn, J.I, Park, J.E, Lee, K.S.
登録日	2018-03-21
公開日	2019-03-27
最終更新日	2024-03-13
実験手法	X-RAY DIFFRACTION (2.5 Å)
主引用文献	Molecular architecture of a cylindrical self-assembly at human centrosomes. Nat Commun, 10, 2019

5SWD

Structure of the adenine riboswitch aptamer domain in an intermediate-bound state
分子名称:	ADENINE, MAGNESIUM ION, Vibrio vulnificus strain 93U204 chromosome II, ...
著者	Stagno, J.R, Wang, Y.-X, Liu, Y, Bhandari, Y.R, Conrad, C.E, Nelson, G, Li, C, Wendel, D.R, White, T.A, Barty, A, Tuckey, R.A, Zatsepin, N.A, Grant, T.D, Fromme, P, Tan, K, Ji, X, Spence, J.C.H.
登録日	2016-08-08
公開日	2016-11-23
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (2.5 Å)
主引用文献	Structures of riboswitch RNA reaction states by mix-and-inject XFEL serial crystallography. Nature, 541, 2017

5SWE

Ligand-bound structure of adenine riboswitch aptamer domain converted in crystal from its ligand-free state using ligand mixing serial femtosecond crystallography
分子名称:	ADENINE, Vibrio vulnificus strain 93U204 chromosome II, adenine riboswitch aptamer domain
著者	Stagno, J.R, Wang, Y.-X, Liu, Y, Bhandari, Y.R, Conrad, C.E, Nelson, G, Li, C, Wendel, D.R, White, T.A, Barty, A, Tuckey, R.A, Zatsepin, N.A, Grant, T.D, Fromme, P, Tan, K, Ji, X, Spence, J.C.H.
登録日	2016-08-08
公開日	2016-11-23
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (3 Å)
主引用文献	Structures of riboswitch RNA reaction states by mix-and-inject XFEL serial crystallography. Nature, 541, 2017

6THP

Neprilysin in complex with the inhibitor (R)-4-(1-carboxy-3-(3'-chlorobiphenyl-4-yl)propan-2-ylamino)-4-oxobutanoic acid
分子名称:	2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[[(2~{R})-1-[4-(3-chlorophenyl)phenyl]-4-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid, Neprilysin, ...
著者	Schiering, N, Wiesmann, C.
登録日	2019-11-21
公開日	2020-02-12
最終更新日	2024-01-24
実験手法	X-RAY DIFFRACTION (2.54 Å)
主引用文献	Structure-Guided Design of Substituted Biphenyl Butanoic Acid Derivatives as Neprilysin Inhibitors. Acs Med.Chem.Lett., 11, 2020

5KCN

Crystal Structure of full-length LpoA from Haemophilus influenzae at 1.97 angstrom resolution
分子名称:	CHLORIDE ION, Penicillin-binding protein activator LpoA
著者	Sathiyamoorthy, K, Saper, M.A.
登録日	2016-06-06
公開日	2017-09-13
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (1.965 Å)
主引用文献	Structural analyses of the Haemophilus influenzae peptidoglycan synthase activator LpoA suggest multiple conformations in solution. J. Biol. Chem., 292, 2017

7UHE

Taf14 ET domain in complex with C-terminal tail of Taf2
分子名称:	C-terminal tail of Transcription initiation factor TFIID subunit 2, Transcription initiation factor TFIID subunit 14
著者	Klein, B.J, Kutateladze, T.G.
登録日	2022-03-26
公開日	2022-08-17
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.66 Å)
主引用文献	Taf2 mediates DNA binding of Taf14. Nat Commun, 13, 2022

8TNS

Solution structure of poly(UG) RNA (GU)12 G-quadruplex
分子名称:	RNA (5'-R(GPUPGPUPGPUPGPUPGPUPGPUPGPUPGPUPGPUPGPUPGPUPGPU)-3')
著者	Escobar, C.A, Petersen, R, Butcher, S.E.
登録日	2023-08-02
公開日	2023-11-15
最終更新日	2024-05-15
実験手法	SOLUTION NMR, SOLUTION SCATTERING
主引用文献	Solution Structure of Poly(UG) RNA. J.Mol.Biol., 435, 2023

6D39

Photodissociable dimeric Dronpa green fluorescent protein variant V (pdDronpaV)
分子名称:	Fluorescent protein Dronpa, SULFATE ION
著者	Zhou, X, Fan, L, Lin, M.
登録日	2018-04-15
公開日	2018-05-23
最終更新日	2023-11-15
実験手法	X-RAY DIFFRACTION (2.83 Å)
主引用文献	Optical control of cell signaling by single-chain photoswitchable kinases. Science, 355, 2017

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