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7TGS
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BU of 7tgs by Molmil
Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor JOMBt
分子名称: (4S,7R,11S,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide, Peptidyl-prolyl cis-trans isomerase F, mitochondrial
著者Rangwala, A.M, Seeliger, M.A, Peterson, A.A, Liu, D.R.
登録日2022-01-09
公開日2022-08-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
7TH7
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Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B23
分子名称: 3-(4'-{[(4S,7S,11R,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,21,22-icosahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)propanoic acid, Peptidyl-prolyl cis-trans isomerase F, mitochondrial
著者Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R.
登録日2022-01-10
公開日2022-08-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
5X1F
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CO bound cytochrome c oxidase without pump laser irradiation at 278K
分子名称: (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ...
著者Shimada, A, Kubo, M, Baba, S, Yamashita, K, Hirata, K, Ueno, G, Nomura, T, Kimura, T, Shinzawa-Itoh, K, Baba, J, Hatano, K, Eto, Y, Miyamoto, A, Murakami, H, Kumasaka, T, Owada, S, Tono, K, Yabashi, M, Yamaguchi, Y, Yanagisawa, S, Sakaguchi, M, Ogura, T, Komiya, R, Yan, J, Yamashita, E, Yamamoto, M, Ago, H, Yoshikawa, S, Tsukihara, T.
登録日2017-01-25
公開日2017-08-09
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献A nanosecond time-resolved XFEL analysis of structural changes associated with CO release from cytochrome c oxidase.
Sci Adv, 3, 2017
7THD
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Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B52
分子名称: Peptidyl-prolyl cis-trans isomerase F, mitochondrial, [(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)methyl]propanedioic acid
著者Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R.
登録日2022-01-10
公開日2022-08-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
8R06
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CRYSTAL STRUCTURE OF THERMOANAEROBACTERIUM XYLANOLYTICUM GH116 BETA-GLUCOSIDASE WITH A COVALENTLY BOUND CYCLOPHELLITOL AZIRIDINE
分子名称: (1~{R},2~{S},3~{S},4~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, CALCIUM ION, CHLORIDE ION, ...
著者Offen, W.A, Davies, G.J, Breen, I.Z.
登録日2023-10-30
公開日2023-11-22
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献CRYSTAL STRUCTURE OF THERMOANAEROBACTERIUM XYLOLYTICUM GH116 BETA-GLUCOSIDASE WITH A COVALENTLY BOUND CYCLOPHELLITOL AZIRIDINE
JACS, 40, 2017
7TGU
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Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B1
分子名称: (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(4-benzoylphenyl)methyl]-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide, Peptidyl-prolyl cis-trans isomerase F, mitochondrial
著者Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R.
登録日2022-01-09
公開日2022-08-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.21 Å)
主引用文献Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
7THC
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Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B25
分子名称: 3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)prop-2-ynoic acid, Peptidyl-prolyl cis-trans isomerase F, mitochondrial
著者Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R.
登録日2022-01-10
公開日2022-08-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
7TGT
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Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor A26
分子名称: (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide, Peptidyl-prolyl cis-trans isomerase F, mitochondrial
著者Rangwala, A.M, Seeliger, M.A, Peterson, A.A, Liu, D.R.
登録日2022-01-09
公開日2022-08-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.06 Å)
主引用文献Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
8E7S
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BU of 8e7s by Molmil
III2IV2 respiratory supercomplex from Saccharomyces cerevisiae with 4 bound UQ6
分子名称: (5S,11R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-4,6,10,12,16-pentaoxa-5,11-diphosphaoctadec-1-yl pentadecanoate, 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE, 5-(3,7,11,15,19,23-HEXAMETHYL-TETRACOSA-2,6,10,14,18,22-HEXAENYL)-2,3-DIMETHOXY-6-METHYL-BENZENE-1,4-DIOL, ...
著者Hryc, C.F, Mileykovskaya, E, Baker, M, Dowhan, W.
登録日2022-08-24
公開日2023-05-24
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献Structural insights into cardiolipin replacement by phosphatidylglycerol in a cardiolipin-lacking yeast respiratory supercomplex.
Nat Commun, 14, 2023
3GG0
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BU of 3gg0 by Molmil
Klebsiella pneumoniae BlrP1 pH 9.0 manganese/cy-diGMP complex
分子名称: 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), FLAVIN MONONUCLEOTIDE, Klebsiella pneumoniae BlrP1, ...
著者Barends, T, Hartmann, E, Griese, J, Beitlich, T, Kirienko, N, Ryjenkov, D, Reinstein, J, Shoeman, R, Gomelsky, M, Schlichting, I.
登録日2009-02-27
公開日2009-06-23
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Structure and mechanism of a bacterial light-regulated cyclic nucleotide phosphodiesterase.
Nature, 459, 2009
7BGI
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BU of 7bgi by Molmil
Photosystem I of a temperature sensitive mutant Chlamydomonas reinhardtii
分子名称: (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, ...
著者Caspy, I, Nelson, N.
登録日2021-01-07
公開日2021-12-08
最終更新日2021-12-15
実験手法ELECTRON MICROSCOPY (2.54 Å)
主引用文献Dimeric and high-resolution structures of Chlamydomonas Photosystem I from a temperature-sensitive Photosystem II mutant
Commun Biol, 4, 2021
8XC4
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BU of 8xc4 by Molmil
Nipah virus attachment glycoprotein head domain in complex with a broadly neutralizing antibody 1E5
分子名称: 1E5-VH, 1E5-VL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Fan, P.F, Yu, C.M, Chen, W.
登録日2023-12-08
公開日2024-01-24
最終更新日2024-08-07
実験手法X-RAY DIFFRACTION (3.24 Å)
主引用文献A potent Henipavirus cross-neutralizing antibody reveals a dynamic fusion-triggering pattern of the G-tetramer.
Nat Commun, 15, 2024
7TH6
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BU of 7th6 by Molmil
Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B21
分子名称: 4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}-2-methyl[1,1'-biphenyl]-4-carboxylic acid, Peptidyl-prolyl cis-trans isomerase F, mitochondrial
著者Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R.
登録日2022-01-10
公開日2022-08-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (0.97 Å)
主引用文献Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
8QQ4
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LTA4 hydrolase in complex with compound 6(R)
分子名称: (2R)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol, ACETATE ION, IMIDAZOLE, ...
著者Srinivas, H.
登録日2023-10-03
公開日2023-12-06
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery of Amino Alcohols as Highly Potent, Selective, and Orally Efficacious Inhibitors of Leukotriene A4 Hydrolase.
J.Med.Chem., 66, 2023
6Q90
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Structure of human galactokinase 1 bound with 1-(4-Methoxyphenyl)-3-(4-pyridinyl)urea
分子名称: 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, N-(4-methoxyphenyl)-N'-pyridin-4-ylurea, ...
著者Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W.
登録日2018-12-16
公開日2019-01-23
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure of human galactokinase 1 bound with 1-(4-Methoxyphenyl)-3-(4-pyridinyl)urea
To Be Published
7BLX
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Photosystem I of a temperature sensitive mutant Chlamydomonas reinhardtii
分子名称: (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, ...
著者Caspy, I, Nelson, N.
登録日2021-01-19
公開日2021-12-15
実験手法ELECTRON MICROSCOPY (3.15 Å)
主引用文献Dimeric and high-resolution structures of Chlamydomonas Photosystem I from a temperature-sensitive Photosystem II mutant
Commun Biol, 4, 2021
4ZAZ
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BU of 4zaz by Molmil
Structure of UbiX Y169F in complex with a covalent adduct formed between reduced FMN and dimethylallyl monophosphate
分子名称: 1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono -D-ribitol, PHOSPHATE ION, SODIUM ION, ...
著者White, M.D, Leys, D.
登録日2015-04-14
公開日2015-06-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献UbiX is a flavin prenyltransferase required for bacterial ubiquinone biosynthesis.
Nature, 522, 2015
966C
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BU of 966c by Molmil
CRYSTAL STRUCTURE OF FIBROBLAST COLLAGENASE-1 COMPLEXED TO A DIPHENYL-ETHER SULPHONE BASED HYDROXAMIC ACID
分子名称: CALCIUM ION, MMP-1, N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-PYRAN-4-YL]-ACETAMIDE, ...
著者Lovejoy, B, Welch, A, Carr, S, Luong, C, Broka, C, Hendricks, R.T, Campbell, J, Walker, K, Martin, R, Van Wart, H, Browner, M.F.
登録日1998-08-07
公開日1999-08-07
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structures of MMP-1 and -13 reveal the structural basis for selectivity of collagenase inhibitors.
Nat.Struct.Biol., 6, 1999
4H54
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Crystal structure of the diguanylate cyclase DgcZ
分子名称: 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Diguanylate cyclase YdeH, GUANOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE, ...
著者Zaehringer, F, Schirmer, T.
登録日2012-09-18
公開日2013-07-03
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (3.9 Å)
主引用文献Structure and signaling mechanism of a zinc-sensory diguanylate cyclase.
Structure, 21, 2013
8QPN
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LTA4 hydrolase in complex with compound 6(S)
分子名称: (2S)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol, ACETATE ION, IMIDAZOLE, ...
著者Srinivas, H.
登録日2023-10-02
公開日2023-12-06
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of Amino Alcohols as Highly Potent, Selective, and Orally Efficacious Inhibitors of Leukotriene A4 Hydrolase.
J.Med.Chem., 66, 2023
5OEG
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BU of 5oeg by Molmil
Molecular tweezers modulate 14-3-3 protein-protein interactions
分子名称: (1R,5S,9S,16R,20R,24S,28S,35R)-3,22-Bis(dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaene, 14-3-3 protein sigma, CHLORIDE ION
著者Bier, D, Ottmann, C.
登録日2017-07-07
公開日2017-07-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (3.15 Å)
主引用文献Molecular tweezers modulate 14-3-3 protein-protein interactions.
Nat Chem, 5, 2013
8IXS
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Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease
分子名称: (2R,3S)-3-[[(2S)-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION
著者Nomura, A, Yamaguchi, K, Adachi, T.
登録日2023-04-03
公開日2023-06-14
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Acs Med.Chem.Lett., 14, 2023
5X21
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Crystal structure of Thermus thermophilus transcription initiation complex with GpA and pseudouridimycin (PUM)
分子名称: (1S)-1,4-anhydro-5-[(N-carbamimidoylglycyl-N~2~-hydroxy-L-glutaminyl)amino]-5-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol, DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ...
著者Zhang, Y, Ebright, R.
登録日2017-01-29
公開日2017-07-05
最終更新日2022-10-12
実験手法X-RAY DIFFRACTION (3.323 Å)
主引用文献Antibacterial Nucleoside-Analog Inhibitor of Bacterial RNA Polymerase.
Cell, 169, 2017
8DVC
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Receptor ShHTL5 from Striga hermonthica in complex with strigolactone agonist GR24
分子名称: (3R,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methyl)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one, 1,2-ETHANEDIOL, CHLORIDE ION, ...
著者Arellano-Saab, A, Skarina, T, Yim, V, Savchenko, A, Stogios, P.J, McCourt, P.
登録日2022-07-28
公開日2023-06-14
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.638 Å)
主引用文献Structural analysis of a hormone-bound Striga strigolactone receptor.
Nat.Plants, 9, 2023
8IVR
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Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease
分子名称: (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION
著者Nomura, A, Yamaguchi, K, Adachi, T.
登録日2023-03-28
公開日2023-06-14
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Acs Med.Chem.Lett., 14, 2023

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