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8DMO
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BU of 8dmo by Molmil
Structure of open, inward-facing MsbA from E. coli
分子名称: ATP-binding transport protein MsbA
著者Liu, C, Lyu, J, Laganowsky, A.D, Zhao, M.
登録日2022-07-08
公開日2022-12-14
最終更新日2024-06-12
実験手法ELECTRON MICROSCOPY (3.9 Å)
主引用文献Structural basis for lipid and copper regulation of the ABC transporter MsbA.
Nat Commun, 13, 2022
8DMM
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Structure of the vanadate-trapped MsbA bound to KDL
分子名称: (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-5-oxidanyl-oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid, ADP ORTHOVANADATE, ATP-binding transport protein MsbA
著者Liu, C, Lyu, J, Laganowsky, A.D, Zhao, M.
登録日2022-07-08
公開日2022-12-14
最終更新日2024-06-12
実験手法ELECTRON MICROSCOPY (3.47 Å)
主引用文献Structural basis for lipid and copper regulation of the ABC transporter MsbA.
Nat Commun, 13, 2022
8DHY
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BU of 8dhy by Molmil
N-terminal fragment of MsbA fused to GFP in complex with copper(II)
分子名称: COPPER (II) ION, Fusion protein of MsbA N-terminal fragment and GFP,Green fluorescent protein
著者Schrecke, S.R, Zhang, T, Lyu, J, Laganowsky, A.
登録日2022-06-28
公開日2022-12-07
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structural basis for lipid and copper regulation of the ABC transporter MsbA.
Nat Commun, 13, 2022
6Y4M
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BU of 6y4m by Molmil
Structure of Tubulin Tyrosine Ligase in Complex with Tb111
分子名称: (2~{R})-1-methylpiperidine-2-carboxylic acid, (2~{S},4~{R})-4-azanyl-2-methyl-5-phenyl-pentanoic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
著者Gavrilyuk, J, Nocek, B, Rigol, S, Nicolaou, K.C, Stoll, V.
登録日2020-02-21
公開日2021-03-31
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (3.34 Å)
主引用文献Design, Synthesis, and Biological Evaluation of Tubulysin Analogues, Linker-Drugs, and Antibody-Drug Conjugates, Insights into Structure-Activity Relationships, and Tubulysin-Tubulin Binding Derived from X-ray Crystallographic Analysis.
J.Org.Chem., 86, 2021
6Y4N
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BU of 6y4n by Molmil
Structure of Tubulin Tyrosine Ligase in Complex with Tb116
分子名称: (2~{R})-1-methylpiperidine-2-carboxylic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
著者Gavrilyuk, J, Nocek, B, Rigol, S, Nicolaou, K.C, Stoll, V.
登録日2020-02-21
公開日2021-03-31
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.852 Å)
主引用文献Design, Synthesis, and Biological Evaluation of Tubulysin Analogues, Linker-Drugs, and Antibody-Drug Conjugates, Insights into Structure-Activity Relationships, and Tubulysin-Tubulin Binding Derived from X-ray Crystallographic Analysis.
J.Org.Chem., 86, 2021
8TSP
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BU of 8tsp by Molmil
Open, inward-facing MsbA structure (OIF1)
分子名称: ATP-binding transport protein MsbA
著者Yang, B, Zhang, T, Lyu, J, Laganowsky, A.D, Zhao, M.
登録日2023-08-11
公開日2024-06-19
実験手法ELECTRON MICROSCOPY (3.9 Å)
主引用文献Native mass spectrometry captures snapshots of the MsbA transport cycle
To Be Published
8TSR
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BU of 8tsr by Molmil
Open, inward-facing MsbA structure (OIF4)
分子名称: ATP-binding transport protein MsbA
著者Yang, B, Zhang, T, Lyu, J, Laganowsky, A.D, Zhao, M.
登録日2023-08-11
公開日2024-06-19
実験手法ELECTRON MICROSCOPY (3.9 Å)
主引用文献Native mass spectrometry captures snapshots of the MsbA transport cycle
To Be Published
8TSS
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BU of 8tss by Molmil
Open, inward-facing MsbA structure (OIF3)
分子名称: ATP-binding transport protein MsbA
著者Yang, B, Zhang, T, Lyu, J, Laganowsky, A.D, Zhao, M.
登録日2023-08-11
公開日2024-06-19
実験手法ELECTRON MICROSCOPY (3.7 Å)
主引用文献Native mass spectrometry captures snapshots of the MsbA transport cycle
To Be Published
8TSQ
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BU of 8tsq by Molmil
Open, inward-facing MsbA structure (OIF2)
分子名称: ATP-binding transport protein MsbA
著者Yang, B, Zhang, T, Lyu, J, Laganowsky, A.D, Zhao, M.
登録日2023-08-11
公開日2024-06-19
実験手法ELECTRON MICROSCOPY (3.6 Å)
主引用文献Native mass spectrometry captures snapshots of the MsbA transport cycle
To Be Published
8TSO
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BU of 8tso by Molmil
KDL bound, nucleotide-free MsbA in open, outward-facing conformation
分子名称: (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-5-oxidanyl-oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid, ATP-binding transport protein MsbA, PENTAETHYLENE GLYCOL MONODECYL ETHER
著者Yang, B, Zhang, T, Lyu, J, Laganowsky, A.D, Zhao, M.
登録日2023-08-11
公開日2024-06-19
実験手法ELECTRON MICROSCOPY (2.68 Å)
主引用文献Native mass spectrometry captures snapshots of the MsbA transport cycle
To Be Published
5GRJ
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BU of 5grj by Molmil
Crystal structure of human PD-L1 with monoclonal antibody avelumab
分子名称: Programmed cell death 1 ligand 1, avelumab H chain, avelumab L chain
著者Liu, K, Tan, S, Chai, Y, Chen, D, Song, H, Zhang, C.W.-H, Shi, Y, Liu, J, Tan, W, Lyu, J, Gao, S, Yan, J, Qi, J, Gao, G.F.
登録日2016-08-11
公開日2016-11-02
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (3.206 Å)
主引用文献Structural basis of anti-PD-L1 monoclonal antibody avelumab for tumor therapy.
Cell Res., 27, 2017
6DPX
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BU of 6dpx by Molmil
X-ray crystal structure of AmpC beta-lactamase with inhibitor
分子名称: (3-{[(3-chloro-2-hydroxyphenyl)sulfonyl]amino}phenyl)acetic acid, Beta-lactamase
著者Singh, I.
登録日2018-06-09
公開日2018-07-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Ultra-large library docking for discovering new chemotypes.
Nature, 566, 2019
6DPZ
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BU of 6dpz by Molmil
X-ray crystal structure of AmpC beta-lactamase with inhibitor
分子名称: (1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid, Beta-lactamase
著者Singh, I.
登録日2018-06-09
公開日2018-07-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Ultra-large library docking for discovering new chemotypes.
Nature, 566, 2019
6DPT
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BU of 6dpt by Molmil
X-ray crystal structure of AmpC beta-lactamase with nanomolar inhibitor
分子名称: 3-chloro-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl}benzene-1-sulfonamide, Beta-lactamase
著者Singh, I.
登録日2018-06-09
公開日2018-07-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Ultra-large library docking for discovering new chemotypes.
Nature, 566, 2019
6DPY
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BU of 6dpy by Molmil
X-ray crystal structure of AmpC beta-lactamase with inhibitor
分子名称: 4-{[(4R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl]sulfamoyl}-2,5-dimethylfuran-3-carboxylic acid, Beta-lactamase
著者Singh, I.
登録日2018-06-09
公開日2018-07-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Ultra-large library docking for discovering new chemotypes.
Nature, 566, 2019
8UWL
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BU of 8uwl by Molmil
5-HT2AR bound to Lisuride in complex with a mini-Gq protein and an active-state stabilizing single-chain variable fragment (scFv16) obtained by cryo-electron microscopy (cryoEM)
分子名称: 5-hydroxytryptamine receptor 2A, G protein subunit q (Gi2-mini-Gq chimera), Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
著者Barros-Alvarez, X, Kim, K, Panova, O, Roth, B.L, Skiniotis, G.
登録日2023-11-06
公開日2024-05-29
最終更新日2024-07-03
実験手法ELECTRON MICROSCOPY (2.8 Å)
主引用文献AlphaFold2 structures guide prospective ligand discovery.
Science, 384, 2024
8V6U
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BU of 8v6u by Molmil
5HT2AR-miniGq heterotrimer in complex with a novel agonist obtained from large scale docking
分子名称: 4-{(3R)-1-[(1R)-1-(pyrimidin-2-yl)ethyl]piperidin-3-yl}phenol, 5-hydroxytryptamine receptor 2A, G protein alpha-subunit q (Gi2-mini-Gq chimera), ...
著者Gumpper, R.H, Wang, L, Kapolka, N, Skiniotis, G, Roth, B.L.
登録日2023-12-03
公開日2024-05-29
最終更新日2024-07-03
実験手法ELECTRON MICROSCOPY (3 Å)
主引用文献AlphaFold2 structures guide prospective ligand discovery.
Science, 384, 2024
8DID
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BU of 8did by Molmil
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
分子名称: 3C-like proteinase nsp5, 5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde
著者Singh, I, Shoichet, B.K.
登録日2022-06-29
公開日2023-07-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
6OIE
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BU of 6oie by Molmil
The double PHD finger (DPF) of MORF in complex with histone H3K14cr
分子名称: Histone H3.1t peptide, Histone acetyltransferase KAT6B, ZINC ION
著者Klein, B.J, Kutateladze, T.G.
登録日2019-04-09
公開日2019-11-20
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.075 Å)
主引用文献Histone H3K23-specific acetylation by MORF is coupled to H3K14 acylation.
Nat Commun, 10, 2019
9C1P
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BU of 9c1p by Molmil
Structure of Calcium-Sensing Receptor in complex with positive allosteric modulator '6218
分子名称: (5R)-N-[2-(1,2-benzothiazol-3-yl)ethyl]-1-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
著者Wu, C, Skiniotis, G.
登録日2024-05-29
公開日2024-10-02
実験手法ELECTRON MICROSCOPY (2.8 Å)
主引用文献Large library docking identifies positive allosteric modulators of the calcium-sensing receptor.
Science, 385, 2024
9C2F
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BU of 9c2f by Molmil
Structure of Calcium-Sensing Receptor in complex with positive allosteric modulator '54149
分子名称: (1R)-1-(2H-1,3-benzodioxol-4-yl)-N-[2-(1,2-benzothiazol-3-yl)ethyl]ethan-1-amine, 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Wu, C, Skiniotis, G.
登録日2024-05-30
公開日2024-10-02
実験手法ELECTRON MICROSCOPY (2.8 Å)
主引用文献Large library docking identifies positive allosteric modulators of the calcium-sensing receptor.
Science, 385, 2024
6M24
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BU of 6m24 by Molmil
Uncommon structural features of rabbit MHC class I (RLA-A1) complexed with rabbit haemorrhagic disease virus (RHDV) derived peptide, VP60-2
分子名称: Beta-2-microglobulin, RLA class I histocompatibility antigen, alpha chain 19-1, ...
著者Zhang, Q.X, Liu, K.F, Yue, C, Zhang, D, Lu, D, Xiao, W.L, Liu, P.P, Zhao, Y.Z, Gao, G.L, Ding, C.M, Lyu, J.X, Liu, W.J.
登録日2020-02-26
公開日2020-07-08
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献Strict Assembly Restriction of Peptides from Rabbit Hemorrhagic Disease Virus Presented by Rabbit Major Histocompatibility Complex Class I Molecule RLA-A1.
J.Virol., 94, 2020
6M2J
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BU of 6m2j by Molmil
Uncommon structural features of rabbit MHC class I (RLA-A1) complexed with rabbit haemorrhagic disease virus (RHDV) derived peptide, VP60-1
分子名称: Beta-2-microglobulin, RLA class I histocompatibility antigen, alpha chain 19-1, ...
著者Zhang, Q.X, Liu, K.F, Yue, C, Zhang, D, Lu, D, Xiao, W.L, Liu, P.P, Zhao, Y.Z, Gao, G.L, Ding, C.M, Lyu, J.X, Liu, W.J.
登録日2020-02-27
公開日2020-07-08
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Strict Assembly Restriction of Peptides from Rabbit Hemorrhagic Disease Virus Presented by Rabbit Major Histocompatibility Complex Class I Molecule RLA-A1.
J.Virol., 94, 2020
6M2K
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BU of 6m2k by Molmil
Uncommon structural features of rabbit MHC class I (RLA-A1) complexed with rabbit haemorrhagic disease virus (RHDV) derived peptide, VP60-10
分子名称: Beta-2-microglobulin, RLA class I histocompatibility antigen, alpha chain 19-1, ...
著者Zhang, Q.X, Liu, K.F, Yue, C, Zhang, D, Lu, D, Xiao, W.L, Liu, P.P, Zhao, Y.Z, Gao, G.L, Ding, C.M, Lyu, J.X, Liu, W.J.
登録日2020-02-27
公開日2020-07-08
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.59 Å)
主引用文献Strict Assembly Restriction of Peptides from Rabbit Hemorrhagic Disease Virus Presented by Rabbit Major Histocompatibility Complex Class I Molecule RLA-A1.
J.Virol., 94, 2020
6E83
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Solution structure of ZZZ3 ZZ domain in complex with histone H3 tail
分子名称: Histone H3, ZINC ION, ZZ-type zinc finger-containing protein 3
著者Zhang, Y, Kutateladze, T.G.
登録日2018-07-27
公開日2018-09-19
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献The ZZ-type zinc finger of ZZZ3 modulates the ATAC complex-mediated histone acetylation and gene activation.
Nat Commun, 9, 2018

 

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