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8AF7
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Room temperature SSX crystal structure of CTX-M-14 (10K dataset)
分子名称: Beta-lactamase, SULFATE ION
著者Oberthuer, D, Perbandt, M, Prester, A, Rohde, H, Betzel, C, Yefanov, O.
登録日2022-07-15
公開日2022-11-16
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Rapid and efficient room-temperature serial synchrotron crystallography using the CFEL TapeDrive.
Iucrj, 9, 2022
8AF8
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Room temperature SSX crystal structure of CTX-M-14 (5K dataset)
分子名称: Beta-lactamase, SULFATE ION
著者Oberthuer, D, Perbandt, M, Prester, A, Rohde, H, Betzel, C, Yefanov, O.
登録日2022-07-15
公開日2022-11-16
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Rapid and efficient room-temperature serial synchrotron crystallography using the CFEL TapeDrive.
Iucrj, 9, 2022
7WYY
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Cryo-EM structure of Na+,K+-ATPase in the E2P state formed by inorganic phosphate with istaroxime
分子名称: (3E,5S,8R,9S,10R,13S,14S)-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Kanai, R, Cornelius, F, Vilsen, B, Toyoshima, C.
登録日2022-02-16
公開日2022-04-27
実験手法ELECTRON MICROSCOPY (3.9 Å)
主引用文献Cryoelectron microscopy of Na + ,K + -ATPase in the two E2P states with and without cardiotonic steroids.
Proc.Natl.Acad.Sci.USA, 119, 2022
7WYX
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Cryo-EM structure of Na+,K+-ATPase in the E2P state formed by ATP with istaroxime
分子名称: (3E,5S,8R,9S,10R,13S,14S)-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Kanai, R, Cornelius, F, Vilsen, B, Toyoshima, C.
登録日2022-02-16
公開日2022-04-27
実験手法ELECTRON MICROSCOPY (3.4 Å)
主引用文献Cryoelectron microscopy of Na + ,K + -ATPase in the two E2P states with and without cardiotonic steroids.
Proc.Natl.Acad.Sci.USA, 119, 2022
8GN2
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Crystal structure of PPBQ-bound photosystem II complex
分子名称: (3R)-beta,beta-caroten-3-ol, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ...
著者Kamada, S, Nakajima, Y, Shen, J.-R.
登録日2022-08-22
公開日2023-07-05
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural insights into the action mechanisms of artificial electron acceptors in photosystem II.
J.Biol.Chem., 299, 2023
5U53
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CTX-M-14 E166A with acylated ceftazidime molecule
分子名称: ACYLATED CEFTAZIDIME, Beta-lactamase, NITRATE ION
著者Patel, M, Stojanoski, V, Sankaran, B, Prasad, B.V.V, Palzkill, T.
登録日2016-12-06
公開日2017-06-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献The Drug-Resistant Variant P167S Expands the Substrate Profile of CTX-M beta-Lactamases for Oxyimino-Cephalosporin Antibiotics by Enlarging the Active Site upon Acylation.
Biochemistry, 56, 2017
8GN0
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Crystal structure of DCBQ-bound photosystem II complex
分子名称: (3R)-beta,beta-caroten-3-ol, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ...
著者Kamada, S, Nakajima, Y, Shen, J.-R.
登録日2022-08-22
公開日2023-07-05
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structural insights into the action mechanisms of artificial electron acceptors in photosystem II.
J.Biol.Chem., 299, 2023
8GN1
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Crystal structure of DBBQ-bound photosystem II complex
分子名称: (3R)-beta,beta-caroten-3-ol, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ...
著者Kamada, S, Nakajima, Y, Shen, J.-R.
登録日2022-08-22
公開日2023-07-05
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural insights into the action mechanisms of artificial electron acceptors in photosystem II.
J.Biol.Chem., 299, 2023
8AV9
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INDUCED MYELOID LEUKEMIA CELL DIFFERENTIATION PROTEIN FABCOMPLEX IN COMPLEX WITH COMPOUND 1
分子名称: (3R,6R,7S,8E,11S,12R,22S)-6'-chloro-7-methoxy-11,12-dimethyl-13,13-dioxo-spiro[20-oxa-13-gamma6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-tetralin]-15-one, Fab Heavy Chain, Fab Light Chain, ...
著者Hargreaves, D.
登録日2022-08-26
公開日2023-05-24
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Design of rigid protein-protein interaction inhibitors enables targeting of undruggable Mcl-1.
Proc.Natl.Acad.Sci.USA, 120, 2023
6S7O
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Cryo-EM structure of human oligosaccharyltransferase complex OST-A
分子名称: (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1~{S},2~{R},3~{R},4~{R},5'~{S},6~{S},7~{R},8~{S},9~{R},12~{R},13~{R},15~{S},16~{S},18~{R})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxane-3,4,5-triol, (4R,7R)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(undecanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphadocosan-1-aminium, Dolichyl-diphosphooligosaccharide--protein glycosyltransferase 48 kDa subunit, ...
著者Ramirez, A.S, Kowal, J, Locher, K.P.
登録日2019-07-05
公開日2019-12-18
最終更新日2020-07-29
実験手法ELECTRON MICROSCOPY (3.5 Å)
主引用文献Cryo-electron microscopy structures of human oligosaccharyltransferase complexes OST-A and OST-B.
Science, 366, 2019
6V7H
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Structure of CTX-M-14 bound to Vaborbactam at 1.0 A
分子名称: 2-[(3~{R},6~{S})-2,2-bis(oxidanyl)-3-(2-thiophen-2-ylethanoylamino)-1-oxa-2-boranuidacyclohex-6-yl]ethanoic acid, Beta-lactamase, PHOSPHATE ION, ...
著者Pemberton, O.A, Chen, Y.
登録日2019-12-08
公開日2020-08-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Structural Basis and Binding Kinetics of Vaborbactam in Class A beta-Lactamase Inhibition.
Antimicrob.Agents Chemother., 64, 2020
8GBT
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Time-resolve SFX structure of a photoproduct of carbon monoxide complex of bovine cytochrome c oxidase
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Ishigami, I, Yeh, S.-R, Rousseau, D.L.
登録日2023-02-28
公開日2023-09-20
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Detection of a Geminate Photoproduct of Bovine Cytochrome c Oxidase by Time-Resolved Serial Femtosecond Crystallography.
J.Am.Chem.Soc., 145, 2023
8AQO
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Streptavidin with a bisbiothinilated Fe4S4 cluster
分子名称: 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[[20-[2-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethanoylamino]-2$l^{3},4,12,14$l^{3},16,24,25$l^{3},27$l^{3}-octathia-1$l^{4},3$l^{4},13$l^{4},15$l^{4}-tetraferranonacyclo[11.11.1.1^{1,13}.1^{6,10}.1^{18,22}.0^{2,15}.0^{3,14}.0^{3,25}.0^{15,27}]octacosa-6(28),7,9,18,20,22(26)-hexaen-8-yl]amino]-2-oxidanylidene-ethyl]pentanamide, Streptavidin
著者Igareta, N.V, Ward, T.R.
登録日2022-08-13
公開日2023-08-23
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Hydrophobic probe bound to Streptavidin - 1
To Be Published
4DPF
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BACE-1 in complex with a HEA-macrocyclic type inhibitor
分子名称: Beta-secretase 1, N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide
著者Lindberg, J, Borkakoti, N, Derbyshire, D.
登録日2012-02-13
公開日2012-07-11
最終更新日2013-01-02
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes.
Bioorg.Med.Chem., 20, 2012
6R3F
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Aspergillus niger ferulic acid decarboxylase (Fdc) E282Q variant in complex with the covalent adduct formed between prFMN cofactor and cinnamic acid (Int2)
分子名称: Ferulic acid decarboxylase 1, MANGANESE (II) ION, POTASSIUM ION, ...
著者Bailey, S.S, Leys, D.
登録日2019-03-20
公開日2019-08-28
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition
To Be Published
8ASE
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Crystal structure of Thrombin in complex with macrocycle T3
分子名称: (8~{S},14~{S},18~{E})-8-[(4-chlorophenyl)methyl]-3,21-dithia-7,10,16-triazatricyclo[21.2.2.1^{10,14}]octacosa-1(26),18,23(27),24-tetraene-6,9,15-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Chinellato, M, Angelini, A, Nielsen, A, Heinis, C, Cendron, L.
登録日2022-08-19
公開日2023-11-29
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Crystal structure of Thrombin in complex with optimized macrocycles T1 and T3
To Be Published
8B47
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Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a cyclic di-adenosine derivative
分子名称: (1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-20,20-bis(oxidanylidene)-26-oxa-20$l^{6}-thia-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3,5,7,9-tetraen-11-yn-16-one, NAD kinase 1, PENTAETHYLENE GLYCOL, ...
著者Gelin, M, Labesse, G.
登録日2022-09-20
公開日2023-01-11
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
8H8R
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Bovine Heart Cytochrome c Oxidase in the Calcium-bound Fully Oxidized State
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, 1,2-ETHANEDIOL, ...
著者Muramoto, K, Shinzawa-Itoh, K.
登録日2022-10-24
公開日2023-02-08
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Calcium-bound structure of bovine cytochrome c oxidase.
Biochim Biophys Acta Bioenerg, 1864, 2023
8H8S
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Bovine Heart Cytochrome c Oxidase in the Calcium-bound Fully Reduced State
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, 1,2-ETHANEDIOL, ...
著者Muramoto, K, Shinzawa-Itoh, K.
登録日2022-10-24
公開日2023-02-08
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Calcium-bound structure of bovine cytochrome c oxidase.
Biochim Biophys Acta Bioenerg, 1864, 2023
8H3E
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Complex structure of a small molecule (SPC-14) bound SARS-CoV-2 spike protein, closed state
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-(6-nitro-2,3-dihydroindol-1-yl)-7-oxidanylidene-heptanoic acid, Spike glycoprotein,Fibritin
著者Meng, F, Wang, Q, Xie, Y, Ni, X, Huang, N.
登録日2022-10-08
公開日2023-03-22
実験手法ELECTRON MICROSCOPY (3.06 Å)
主引用文献In Silico Discovery of Small Molecule Modulators Targeting the Achilles' Heel of SARS-CoV-2 Spike Protein.
Acs Cent.Sci., 9, 2023
3O7V
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Crystal Structure of human Hiwi1 (V361M) PAZ domain (residues 277-399) in complex with 14-mer RNA (12-bp + 2-nt overhang) containing 2'-OCH3 at its 3'-end
分子名称: Piwi-like protein 1, RNA (5'-R(*GP*CP*GP*AP*AP*UP*AP*UP*UP*CP*GP*CP*UP*(OMU))-3')
著者Tian, Y, Simanshu, D.K, Ma, J.-B, Patel, D.J.
登録日2010-08-01
公開日2011-01-12
最終更新日2017-11-08
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Inaugural Article: Structural basis for piRNA 2'-O-methylated 3'-end recognition by Piwi PAZ (Piwi/Argonaute/Zwille) domains.
Proc.Natl.Acad.Sci.USA, 108, 2011
6W1P
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RT XFEL structure of the one-flash state of Photosystem II (1F, S2-rich) at 2.26 Angstrom resolution
分子名称: 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ...
著者Ibrahim, M, Fransson, T, Chatterjee, R, Cheah, M.H, Hussein, R, Lassalle, L, Sutherlin, K.D, Young, I.D, Fuller, F.D, Gul, S, Kim, I.-S, Simon, P.S, de Lichtenberg, C, Chernev, P, Bogacz, I, Pham, C, Orville, A.M, Saichek, N, Northen, T.R, Batyuk, A, Carbajo, S, Alonso-Mori, R, Tono, K, Owada, S, Bhowmick, A, Bolotovski, R, Mendez, D, Moriarty, N.W, Holton, J.M, Dobbek, H, Brewster, A.S, Adams, P.D, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yachandra, V.K, Yano, J.
登録日2020-03-04
公開日2020-05-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Untangling the sequence of events during the S2→ S3transition in photosystem II and implications for the water oxidation mechanism.
Proc.Natl.Acad.Sci.USA, 117, 2020
3O6E
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Crystal Structure of human Hiwi1 PAZ domain (residues 277-399) in complex with 14-mer RNA (12-bp + 2-nt overhang) containing 2'-OCH3 at its 3'-end
分子名称: Piwi-like protein 1, RNA (5'-R(*GP*CP*GP*AP*AP*UP*AP*UP*UP*CP*GP*CP*UP*(OMU))-3')
著者Tian, Y, Simanshu, D.K, Ma, J.-B, Patel, D.J.
登録日2010-07-28
公開日2011-01-12
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.904 Å)
主引用文献Inaugural Article: Structural basis for piRNA 2'-O-methylated 3'-end recognition by Piwi PAZ (Piwi/Argonaute/Zwille) domains.
Proc.Natl.Acad.Sci.USA, 108, 2011
4GMI
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BACE-1 in complex with HEA-type macrocyclic inhibitor, MV078571
分子名称: (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione, ACETATE ION, Beta-secretase 1, ...
著者Lindberg, J.D, Derbyshire, D.
登録日2012-08-16
公開日2013-09-04
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Design and synthesis of novel BACE-1 inhibitors
To be Published
6W1V
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RT XFEL structure of the two-flash state of Photosystem II (2F, S3-rich) at 2.09 Angstrom resolution
分子名称: 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ...
著者Ibrahim, M, Fransson, T, Chatterjee, R, Cheah, M.H, Hussein, R, Lassalle, L, Sutherlin, K.D, Young, I.D, Fuller, F.D, Gul, S, Kim, I.-S, Simon, P.S, de Lichtenberg, C, Chernev, P, Bogacz, I, Pham, C, Orville, A.M, Saichek, N, Northen, T.R, Batyuk, A, Carbajo, S, Alonso-Mori, R, Tono, K, Owada, S, Bhowmick, A, Bolotovski, R, Mendez, D, Moriarty, N.W, Holton, J.M, Dobbek, H, Brewster, A.S, Adams, P.D, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yachandra, V.K, Yano, J.
登録日2020-03-04
公開日2020-06-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Untangling the sequence of events during the S2→ S3transition in photosystem II and implications for the water oxidation mechanism.
Proc.Natl.Acad.Sci.USA, 117, 2020

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