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5H2F
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BU of 5h2f by Molmil
Crystal structure of the PsbM-deletion mutant of photosystem II
Descriptor: (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, ...
Authors:Uto, S, Kawakami, K, Umena, Y, Iwai, M, Ikeuchi, M, Shen, J.R, Kamiya, N.
Deposit date:2016-10-15
Release date:2017-03-22
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Mutual relationships between structural and functional changes in a PsbM-deletion mutant of photosystem II.
Faraday Discuss., 198, 2017
5GTH
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BU of 5gth by Molmil
Native XFEL structure of photosystem II (dark dataset)
Descriptor: 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, ...
Authors:Suga, M, Shen, J.R.
Deposit date:2016-08-20
Release date:2017-03-15
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Light-induced structural changes and the site of O=O bond formation in PSII caught by XFEL.
Nature, 543, 2017
6UDV
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BU of 6udv by Molmil
X-ray co-crystal structure of compound 3 bound to human Mcl-1
Descriptor: (4S,7aR,9aR,10S,11E,14S,15R)-6'-chloro-10-hydroxy-14,15-dimethyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Huang, X, Whittington, D.
Deposit date:2019-09-19
Release date:2019-12-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
8DL4
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BU of 8dl4 by Molmil
S. CEREVISIAE CYP51 COMPLEXED WITH Courmarin-containing INHIBITOR
Descriptor: 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-2-oxo-2H-1-benzopyran-3-carboxamide, Lanosterol 14-alpha demethylase, PENTAETHYLENE GLYCOL, ...
Authors:Ruma, Y.N, Keniya, M.V, Tyndall, J.D, Monk, B.C.
Deposit date:2022-07-06
Release date:2022-08-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:S. CEREVISIAE CYP51 COMPLEXED WITH Courmarin-containing INHIBITOR
To Be Published
5H0U
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BU of 5h0u by Molmil
Crystal structure of the catalytic domain of membrane type 1 matrix metalloproteinase
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, GLYCEROL, ...
Authors:Ogata, H, Decaneto, E, Lubitz, W.
Deposit date:2016-10-07
Release date:2017-10-04
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.239 Å)
Cite:Solvent water interactions within the active site of the membrane type I matrix metalloproteinase.
Phys Chem Chem Phys, 19, 2017
8BEF
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BU of 8bef by Molmil
Cryo-EM structure of the Arabidopsis thaliana I+III2 supercomplex (CI membrane core)
Descriptor: (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, (7S)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, ...
Authors:Klusch, N, Kuehlbrandt, W.
Deposit date:2022-10-21
Release date:2023-01-11
Last modified:2023-02-01
Method:ELECTRON MICROSCOPY (2.13 Å)
Cite:Cryo-EM structure of the respiratory I + III 2 supercomplex from Arabidopsis thaliana at 2 angstrom resolution.
Nat.Plants, 9, 2023
8E35
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BU of 8e35 by Molmil
E. coli 50S ribosome bound to compound SAB002
Descriptor: 23S ribosomal RNA, 50S ribosomal protein L13, 50S ribosomal protein L15, ...
Authors:Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B.
Deposit date:2022-08-16
Release date:2023-06-28
Last modified:2024-06-12
Method:ELECTRON MICROSCOPY (2.27 Å)
Cite:Potential for clicked streptogramin analogs
To Be Published
8E43
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E. coli 50S ribosome bound to compound streptogramin A analog 3336
Descriptor: (2R)-2-[(3S,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-4-(prop-2-en-1-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ...
Authors:Pellegrino, J, Lee, D.J, Seiple, I.B, Fraser, J.S.
Deposit date:2022-08-17
Release date:2023-06-28
Last modified:2024-06-12
Method:ELECTRON MICROSCOPY (2.09 Å)
Cite:Streptogramin A analogs
To Be Published
8E33
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BU of 8e33 by Molmil
E. coli 50S ribosome bound to compound streptogramin analog SAB001
Descriptor: 23S ribosomal RNA, 50S ribosomal protein L13, 50S ribosomal protein L15, ...
Authors:Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B.
Deposit date:2022-08-16
Release date:2023-06-28
Method:ELECTRON MICROSCOPY (2.23 Å)
Cite:Potential for clicked streptogramin analogs
To Be Published
7XXF
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BU of 7xxf by Molmil
Structure of photosynthetic LH1-RC super-complex of Rhodopila globiformis
Descriptor: (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ...
Authors:Tani, K, Kanno, R, Kurosawa, K, Takaichi, S, Nagashima, K.V.P, Hall, M, Yu, L.-J, Kimura, Y, Madigan, M.T, Mizoguchi, A, Humbel, B.M, Wang-Otomo, Z.-Y.
Deposit date:2022-05-30
Release date:2022-11-16
Last modified:2022-11-23
Method:ELECTRON MICROSCOPY (2.24 Å)
Cite:An LH1-RC photocomplex from an extremophilic phototroph provides insight into origins of two photosynthesis proteins.
Commun Biol, 5, 2022
7RWI
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BU of 7rwi by Molmil
Mycobacterium tuberculosis RNA polymerase sigma L holoenzyme open promoter complex containing TNP-2198
Descriptor: (3aM,9S,10bP,14S,15R,16S,17R,18R,19R,20S,21S,25R)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate, DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ...
Authors:Molodtsov, V, Ebright, R.H.
Deposit date:2021-08-19
Release date:2022-03-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.7 Å)
Cite:Design, Synthesis, and Characterization of TNP-2198, a Dual-Targeted Rifamycin-Nitroimidazole Conjugate with Potent Activity against Microaerophilic and Anaerobic Bacterial Pathogens.
J.Med.Chem., 65, 2022
8E30
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BU of 8e30 by Molmil
E. coli 50S ribosome bound to compound streptogramin A analog 3142
Descriptor: 23S ribosomal RNA, 50S ribosomal protein L13, 50S ribosomal protein L15, ...
Authors:Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B.
Deposit date:2022-08-16
Release date:2023-06-28
Last modified:2024-06-12
Method:ELECTRON MICROSCOPY (1.91 Å)
Cite:Potential for clicked streptogramin analogs
To Be Published
8E36
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BU of 8e36 by Molmil
E. coli 50S ribosome bound to compound streptogramin A analog 3146
Descriptor: 2-[(3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]-N-{2-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide, 23S ribosomal RNA, 50S ribosomal protein L13, ...
Authors:Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B.
Deposit date:2022-08-16
Release date:2023-06-28
Last modified:2024-06-12
Method:ELECTRON MICROSCOPY (2.38 Å)
Cite:Potential for clicked streptogramin analogs
To Be Published
8ELA
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BU of 8ela by Molmil
CTX-M-14 beta-lactamase mutant - N132A w MES
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Beta-lactamase, CHLORIDE ION, ...
Authors:Lu, S, Palzkill, T, Hu, L, Prasad, B.V.V.
Deposit date:2022-09-23
Release date:2023-04-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Mutagenesis and structural analysis reveal the CTX-M beta-lactamase active site is optimized for cephalosporin catalysis and drug resistance.
J.Biol.Chem., 299, 2023
8ER6
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BU of 8er6 by Molmil
FKBP12-FRB in Complex with Compound 11
Descriptor: (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, 1,2-ETHANEDIOL, Peptidyl-prolyl cis-trans isomerase FKBP1A, ...
Authors:Tomlinson, A.C.A, Yano, J.K.
Deposit date:2022-10-11
Release date:2022-12-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors.
J.Med.Chem., 66, 2023
8ER7
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BU of 8er7 by Molmil
FKBP12-FRB in Complex with Compound 12
Descriptor: (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, CHLORIDE ION, Peptidyl-prolyl cis-trans isomerase FKBP1A, ...
Authors:Tomlinson, A.C.A, Yano, J.K.
Deposit date:2022-10-11
Release date:2022-12-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (3.07 Å)
Cite:Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors.
J.Med.Chem., 66, 2023
8ELB
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BU of 8elb by Molmil
CTX-M-14 beta-lactamase mutant- N132A
Descriptor: Beta-lactamase, DI(HYDROXYETHYL)ETHER
Authors:Lu, S, Neetu, N, Palzkill, T.
Deposit date:2022-09-23
Release date:2023-04-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Mutagenesis and structural analysis reveal the CTX-M beta-lactamase active site is optimized for cephalosporin catalysis and drug resistance.
J.Biol.Chem., 299, 2023
7K2X
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BU of 7k2x by Molmil
Crystal structure of CTX-M-14 E166A/K234R Beta-lactamase
Descriptor: Beta-lactamase, GLYCEROL
Authors:Lu, S, Palzkill, T, Sankaran, B, Hu, L, Soeung, V, Prasad, B.V.V.
Deposit date:2020-09-09
Release date:2020-11-04
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A drug-resistant beta-lactamase variant changes the conformation of its active-site proton shuttle to alter substrate specificity and inhibitor potency.
J.Biol.Chem., 295, 2020
4PD4
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BU of 4pd4 by Molmil
Structural analysis of atovaquone-inhibited cytochrome bc1 complex reveals the molecular basis of antimalarial drug action
Descriptor: 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione, ...
Authors:Birth, D, Kao, W.-C, Hunte, C.
Deposit date:2014-04-17
Release date:2014-06-11
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (3.04 Å)
Cite:Structural analysis of atovaquone-inhibited cytochrome bc1 complex reveals the molecular basis of antimalarial drug action.
Nat Commun, 5, 2014
1V54
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BU of 1v54 by Molmil
Bovine heart cytochrome c oxidase at the fully oxidized state
Descriptor: (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, ...
Authors:Tsukihara, T, Shimokata, K, Katayama, Y, Shimada, H, Muramoto, K, Aoyama, H, Mochizuki, M, Shinzawa-Itoh, K, Yamashita, E, Yao, M, Ishimura, Y, Yoshikawa, S.
Deposit date:2003-11-21
Release date:2003-12-23
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The low-spin heme of cytochrome c oxidase as the driving element of the proton-pumping process.
Proc.Natl.Acad.Sci.Usa, 100, 2003
5YQ7
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BU of 5yq7 by Molmil
Cryo-EM structure of the RC-LH core complex from Roseiflexus castenholzii
Descriptor: 2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]naphthalene-1,4-dione, Alpha subunit of light-harvesting 1, BACTERIOCHLOROPHYLL A, ...
Authors:Shi, Y, Xin, Y.Y, Niu, T.X, Wang, Q.Q, Niu, W.Q, Huang, X.J, Ding, W, Blankenship, R.E, Xu, X.L, Sun, F.
Deposit date:2017-11-05
Release date:2018-05-02
Method:ELECTRON MICROSCOPY (4.1 Å)
Cite:Cryo-EM structure of the RC-LH core complex from an early branching photosynthetic prokaryote.
Nat Commun, 9, 2018
1V55
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BU of 1v55 by Molmil
Bovine heart cytochrome c oxidase at the fully reduced state
Descriptor: (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, ...
Authors:Tsukihara, T, Shimokata, K, Katayama, Y, Shimada, H, Muramoto, K, Aoyama, H, Mochizuki, M, Shinzawa-Itoh, K, Yamashita, E, Yao, M, Ishimura, Y, Yoshikawa, S.
Deposit date:2003-11-21
Release date:2003-12-23
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The low-spin heme of cytochrome c oxidase as the driving element of the proton-pumping process.
Proc.Natl.Acad.Sci.Usa, 100, 2003
3M6G
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BU of 3m6g by Molmil
Crystal structure of actin in complex with lobophorolide
Descriptor: (1S,3S,4S,5S,7R,8S,9R,12E,14E,16R,17R,19R)-16-hydroxy-9-{(1S,2S,3S)-2-hydroxy-5-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-1,3-dimethylpentyl}-3,5,7,17-tetramethoxy-8,14-dimethyl-11H-spiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxiran]-11-one, ADENOSINE-5'-TRIPHOSPHATE, Actin, ...
Authors:Allingham, J.S.
Deposit date:2010-03-15
Release date:2010-09-08
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Two molecules of lobophorolide cooperate to stabilize an actin dimer using both their "ring" and "tail" region.
Chem.Biol., 17, 2010
1P84
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BU of 1p84 by Molmil
HDBT inhibited Yeast Cytochrome bc1 Complex
Descriptor: 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, ...
Authors:Palsdottir, H, Lojero, C.G, Trumpower, B.L, Hunte, C.
Deposit date:2003-05-06
Release date:2003-07-29
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure of the yeast cytochrome bc1 complex with a hydroxyquinone anion Qo site inhibitor bound
J.Biol.Chem., 278, 2003
7PH7
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BU of 7ph7 by Molmil
Nanodisc reconstituted MsbA in complex with nanobodies, spin-labeled at position T68C
Descriptor: (1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione, (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{R})-3-nonanoyloxytetradecanoyl]oxy-5-[[(3~{R})-3-octanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanylnonanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-oxan-2-yl]methoxy]-5-oxidanyl-oxane-2-carboxylic acid, ATP-binding transport protein multicopy suppressor of htrB, ...
Authors:Parey, K, Januliene, D, Galazzo, L, Meier, G, Vecchis, D, Striednig, B, Hilbi, H, Schaefer, L.V, Kuprov, I, Bordignon, E, Seeger, M.A, Moeller, A.
Deposit date:2021-08-16
Release date:2022-08-24
Last modified:2022-10-26
Method:ELECTRON MICROSCOPY (4.1 Å)
Cite:The ABC transporter MsbA adopts the wide inward-open conformation in E. coli cells.
Sci Adv, 8, 2022

224931

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