8HTS
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![BU of 8hts by Molmil](/molmil-images/mine/8hts) | Crystal structure of Bcl2 in complex with S-10r | Descriptor: | 4-[2-[(2~{S})-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide, Apoptosis regulator Bcl-2 | Authors: | Liu, J, Xu, M, Feng, Y, Liu, Y. | Deposit date: | 2022-12-21 | Release date: | 2024-05-15 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Discovery of the Clinical Candidate Sonrotoclax (BGB-11417), a Highly Potent and Selective Inhibitor for Both WT and G101V Mutant Bcl-2. J.Med.Chem., 67, 2024
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8WE8
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![BU of 8we8 by Molmil](/molmil-images/mine/8we8) | Human L-type voltage-gated calcium channel Cav1.2 in the presence of calciseptine, amlodipine and pinaverium at 2.9 Angstrom resolution | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gao, S, Yao, X, Yan, N. | Deposit date: | 2023-09-17 | Release date: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine. Cell, 186, 2023
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8WE7
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![BU of 8we7 by Molmil](/molmil-images/mine/8we7) | Human L-type voltage-gated calcium channel Cav1.2 in the presence of calciseptine at 3.2 Angstrom resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gao, S, Yao, X, Yan, N. | Deposit date: | 2023-09-17 | Release date: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine. Cell, 186, 2023
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8WE6
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![BU of 8we6 by Molmil](/molmil-images/mine/8we6) | Human L-type voltage-gated calcium channel Cav1.2 at 2.9 Angstrom resolution | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gao, S, Yao, X, Yan, N. | Deposit date: | 2023-09-17 | Release date: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine. Cell, 186, 2023
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8WE9
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![BU of 8we9 by Molmil](/molmil-images/mine/8we9) | Human L-type voltage-gated calcium channel Cav1.2 (Class I) in the presence of pinaverium at 3.0 Angstrom resolution | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gao, S, Yao, X, Fan, X, Yan, N. | Deposit date: | 2023-09-17 | Release date: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine. Cell, 186, 2023
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8WEA
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![BU of 8wea by Molmil](/molmil-images/mine/8wea) | Human L-type voltage-gated calcium channel Cav1.2 (Class II) in the presence of pinaverium at 3.2 Angstrom resolution | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gao, S, Yao, X, Fan, X, Yan, N. | Deposit date: | 2023-09-17 | Release date: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine. Cell, 186, 2023
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4EKX
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![BU of 4ekx by Molmil](/molmil-images/mine/4ekx) | |
9BFY
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![BU of 9bfy by Molmil](/molmil-images/mine/9bfy) | Tri-complex of Compound-12, KRAS G12C, and CypA | Descriptor: | (3R)-N-[(2S)-1-{[(1M,8R,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name), CHLORIDE ION, GTPase KRas, ... | Authors: | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | Deposit date: | 2024-04-18 | Release date: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Translational and Therapeutic Evaluation of RAS-GTP Inhibition by RMC-6236 in RAS-Driven Cancers. Cancer Discov, 14, 2024
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9BG1
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![BU of 9bg1 by Molmil](/molmil-images/mine/9bg1) | Tri-complex of Compound-3, KRAS G12V, and CypA | Descriptor: | (2R)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name), GTPase KRas, MAGNESIUM ION, ... | Authors: | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | Deposit date: | 2024-04-18 | Release date: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Translational and Therapeutic Evaluation of RAS-GTP Inhibition by RMC-6236 in RAS-Driven Cancers. Cancer Discov, 14, 2024
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6L31
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![BU of 6l31 by Molmil](/molmil-images/mine/6l31) | L1 protein of human papillomavirus 6 | Descriptor: | Major capsid protein L1 | Authors: | Li, S.W, Liu, X.L, Gu, Y. | Deposit date: | 2019-10-07 | Release date: | 2019-12-25 | Method: | ELECTRON MICROSCOPY (4.18 Å) | Cite: | Neutralization sites of human papillomavirus-6 relate to virus attachment and entry phase in viral infection. Emerg Microbes Infect, 8, 2019
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3OJI
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![BU of 3oji by Molmil](/molmil-images/mine/3oji) | X-ray crystal structure of the Py13 -pyrabactin complex | Descriptor: | 4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide, Abscisic acid receptor PYL3, SULFATE ION | Authors: | Zhang, X, Zhang, Q, Wang, G, Chen, Z. | Deposit date: | 2010-08-23 | Release date: | 2011-08-10 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Complex Structures of the Abscisic Acid Receptor PYL3/RCAR13 Reveal a Unique Regulatory Mechanism Structure, 20, 2012
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4TY9
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![BU of 4ty9 by Molmil](/molmil-images/mine/4ty9) | An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline | Descriptor: | 5-(trifluoromethyl)pyridin-2-amine, Polyprotein | Authors: | Shui, W, Yang, C, Lin, J, Chen, X, Qin, S, Chen, S. | Deposit date: | 2014-07-08 | Release date: | 2015-05-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline Sci Rep, 5, 2015
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4TYB
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![BU of 4tyb by Molmil](/molmil-images/mine/4tyb) | An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline | Descriptor: | (2R)-morpholin-4-yl(phenyl)ethanenitrile, Polyprotein | Authors: | Shui, W, Yang, C, Lin, J, Chen, X, Qin, S, Chen, S. | Deposit date: | 2014-07-08 | Release date: | 2015-05-20 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline Sci Rep, 5, 2015
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4TYA
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![BU of 4tya by Molmil](/molmil-images/mine/4tya) | An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline | Descriptor: | 4-(trifluoromethyl)benzoic acid, Polyprotein | Authors: | Shui, W, Yang, C, Lin, J, Chen, X, Qin, S, Chen, S. | Deposit date: | 2014-07-08 | Release date: | 2015-05-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline Sci Rep, 5, 2015
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4TXS
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![BU of 4txs by Molmil](/molmil-images/mine/4txs) | An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline | Descriptor: | (4-hydroxyphenyl)acetonitrile, Polyprotein | Authors: | Shui, W, Yang, C, Lin, J, Chen, X, Qin, S, Chen, S. | Deposit date: | 2014-07-07 | Release date: | 2015-05-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline Sci Rep, 5, 2015
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4TY8
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![BU of 4ty8 by Molmil](/molmil-images/mine/4ty8) | An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline | Descriptor: | 6-methyl-2H-chromen-2-one, Polyprotein | Authors: | Shui, W, Yang, C, Lin, J, Chen, X, Qin, S, Chen, S. | Deposit date: | 2014-07-08 | Release date: | 2015-05-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline Sci Rep, 5, 2015
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6KY6
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![BU of 6ky6 by Molmil](/molmil-images/mine/6ky6) | Crystal structure of a thermostable aldo-keto reductase Tm1743 in complexs with inhibitor epalrestat in space group P3221cc | Descriptor: | 2,5-diketo-D-gluconic acid reductase, CHLORIDE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Zhang, C.Y, Min, Z.Z, Liu, X.M, Wang, C, Tang, W.R. | Deposit date: | 2019-09-16 | Release date: | 2019-10-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Tolrestat acts atypically as a competitive inhibitor of the thermostable aldo-keto reductase Tm1743 from Thermotoga maritima. Febs Lett., 594, 2020
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8E5A
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![BU of 8e5a by Molmil](/molmil-images/mine/8e5a) | Human L-type voltage-gated calcium channel Cav1.3 treated with 1.4 mM Sofosbuvir at 3.3 Angstrom resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gao, S, Yao, X, Yan, N. | Deposit date: | 2022-08-20 | Release date: | 2022-12-07 | Last modified: | 2022-12-21 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural basis for the severe adverse interaction of sofosbuvir and amiodarone on L-type Ca v channels. Cell, 185, 2022
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8E57
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![BU of 8e57 by Molmil](/molmil-images/mine/8e57) | Rabbit L-type voltage-gated calcium channel Cav1.1 in the presence of Amiodarone and 100 microM MNI-1 at 2.8 Angstrom resolution | Descriptor: | (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gao, S, Yao, X, Yan, N. | Deposit date: | 2022-08-20 | Release date: | 2022-12-07 | Last modified: | 2022-12-21 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Structural basis for the severe adverse interaction of sofosbuvir and amiodarone on L-type Ca v channels. Cell, 185, 2022
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8E58
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![BU of 8e58 by Molmil](/molmil-images/mine/8e58) | Rabbit L-type voltage-gated calcium channel Cav1.1 in the presence of Amiodarone and 1 mM MNI-1 at 3.0 Angstrom resolution | Descriptor: | (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gao, S, Yao, X, Yan, N. | Deposit date: | 2022-08-20 | Release date: | 2022-12-07 | Last modified: | 2022-12-21 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structural basis for the severe adverse interaction of sofosbuvir and amiodarone on L-type Ca v channels. Cell, 185, 2022
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8E56
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![BU of 8e56 by Molmil](/molmil-images/mine/8e56) | Rabbit L-type voltage-gated calcium channel Cav1.1 in the presence of Amiodarone at 2.8 Angstrom resolution | Descriptor: | (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gao, S, Yao, X, Yan, N. | Deposit date: | 2022-08-20 | Release date: | 2022-12-07 | Last modified: | 2022-12-21 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Structural basis for the severe adverse interaction of sofosbuvir and amiodarone on L-type Ca v channels. Cell, 185, 2022
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8E5B
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![BU of 8e5b by Molmil](/molmil-images/mine/8e5b) | Human L-type voltage-gated calcium channel Cav1.3 in the presence of Amiodarone and Sofosbuvir at 3.3 Angstrom resolution | Descriptor: | (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gao, S, Yao, X, Yan, N. | Deposit date: | 2022-08-20 | Release date: | 2022-12-07 | Last modified: | 2022-12-21 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural basis for the severe adverse interaction of sofosbuvir and amiodarone on L-type Ca v channels. Cell, 185, 2022
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8E59
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![BU of 8e59 by Molmil](/molmil-images/mine/8e59) | Human L-type voltage-gated calcium channel Cav1.3 in the presence of Amiodarone at 3.1 Angstrom resolution | Descriptor: | (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gao, S, Yao, X, Yan, N. | Deposit date: | 2022-08-20 | Release date: | 2022-12-07 | Last modified: | 2022-12-21 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural basis for the severe adverse interaction of sofosbuvir and amiodarone on L-type Ca v channels. Cell, 185, 2022
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8TBF
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![BU of 8tbf by Molmil](/molmil-images/mine/8tbf) | Tricomplex of RMC-7977, KRAS WT, and CypA | Descriptor: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | Deposit date: | 2023-06-28 | Release date: | 2024-02-07 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy. Nature, 629, 2024
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8T5C
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![BU of 8t5c by Molmil](/molmil-images/mine/8t5c) | Lassa GPC Trimer in complex with Fab 8.11G and nanobody D5 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 8.11G Heavy Chain, 8.11G Light Chain, ... | Authors: | Gorman, J, Kwong, P.D. | Deposit date: | 2023-06-13 | Release date: | 2024-01-03 | Last modified: | 2024-01-24 | Method: | ELECTRON MICROSCOPY (4.7 Å) | Cite: | Cleavage-intermediate Lassa virus trimer elicits neutralizing responses, identifies neutralizing nanobodies, and reveals an apex-situated site-of-vulnerability. Nat Commun, 15, 2024
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