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7CK9
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BU of 7ck9 by Molmil
Crystal structure of Doxorubicin loaded human ferritin heavy chain
Descriptor: CHLORIDE ION, Ferritin heavy chain, GLYCEROL, ...
Authors:Chen, X, Jiang, B, Yan, X, Fan, K.
Deposit date:2020-07-16
Release date:2021-05-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.602 Å)
Cite:A natural drug entry channel in the ferritin nanocage.
Nano Today, 35, 2020
7CK8
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BU of 7ck8 by Molmil
Crystal structure of human ferritin heavy chain mutant C90S/C102S/C130S
Descriptor: CHLORIDE ION, FE (III) ION, Ferritin heavy chain, ...
Authors:Chen, X, Jiang, B, Yan, X, Fan, K.
Deposit date:2020-07-16
Release date:2021-05-26
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A natural drug entry channel in the ferritin nanocage.
Nano Today, 35, 2020
5WZZ
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BU of 5wzz by Molmil
The SIAH E3 ubiquitin ligases promote Wnt/ beta-catenin signaling through mediating Wnt-induced Axin degradation
Descriptor: Axin-1, E3 ubiquitin-protein ligase SIAH1, ZINC ION
Authors:Ji, L, Jiang, B, Jiang, X, Charlat, O, Chen, A, Mickanin, C, Bauer, A, Xu, W, Yan, X.-X, Cong, F.
Deposit date:2017-01-19
Release date:2017-08-16
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.103 Å)
Cite:The SIAH E3 ubiquitin ligases promote Wnt/ beta-catenin signaling through mediating Wnt-induced Axin degradation
Genes Dev., 31, 2017
5XPV
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BU of 5xpv by Molmil
Structure of the V domain of amphioxus IgVJ-C2
Descriptor: amphioxus IgVJ-C2
Authors:Chen, R, Qi, J, Zhang, N, Zhang, L, Yao, S, Wu, Y, Jiang, B, Wang, Z, Yuan, H, Zhang, Q, Xia, C.
Deposit date:2017-06-05
Release date:2018-04-18
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery and Analysis of Invertebrate IgVJ-C2 Structure from Amphioxus Provides Insight into the Evolution of the Ig Superfamily.
J. Immunol., 200, 2018
5XPW
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BU of 5xpw by Molmil
Structure of amphioxus IgVJ-C2 molecule
Descriptor: amphioxus IgVJ-C2
Authors:Chen, R, Qi, J, Zhang, N, Zhang, L, Yao, S, Wu, Y, Jiang, B, Wang, Z, Yuan, H, Zhang, Q, Xia, C.
Deposit date:2017-06-05
Release date:2018-04-18
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (2.003 Å)
Cite:Discovery and Analysis of Invertebrate IgVJ-C2 Structure from Amphioxus Provides Insight into the Evolution of the Ig Superfamily.
J. Immunol., 200, 2018
7UMT
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BU of 7umt by Molmil
Structure of the VP5*/VP8* assembly from the human rotavirus strain CDC-9 - Reversed conformation
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Intermediate capsid protein VP6, ...
Authors:Jenni, S, Zongli, L, Wang, Y, Bessey, T, Salgado, E.N, Schmidt, A.G, Greenberg, H.B, Jiang, B, Harrison, S.C.
Deposit date:2022-04-07
Release date:2022-07-27
Last modified:2022-08-31
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Rotavirus VP4 Epitope of a Broadly Neutralizing Human Antibody Defined by Its Structure Bound with an Attenuated-Strain Virion.
J.Virol., 96, 2022
7UMS
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BU of 7ums by Molmil
Structure of the VP5*/VP8* assembly from the human rotavirus strain CDC-9 in complex with antibody 41 - Upright conformation
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Fab 41 heavy chain, ...
Authors:Jenni, S, Zongli, L, Wang, Y, Bessey, T, Salgado, E.N, Schmidt, A.G, Greenberg, H.B, Jiang, B, Harrison, S.C.
Deposit date:2022-04-07
Release date:2022-07-27
Last modified:2022-08-31
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Rotavirus VP4 Epitope of a Broadly Neutralizing Human Antibody Defined by Its Structure Bound with an Attenuated-Strain Virion.
J.Virol., 96, 2022
7NXJ
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BU of 7nxj by Molmil
Crystal structure of human Cdk13/Cyclin K in complex with the inhibitor THZ531
Descriptor: Cyclin-K, Cyclin-dependent kinase 13, N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide
Authors:Anand, K, Greifenberg, A.K, Kaltheuner, I.H, Geyer, M.
Deposit date:2021-03-18
Release date:2021-05-12
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma.
Eur.J.Med.Chem., 221, 2021
7NXK
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BU of 7nxk by Molmil
Crystal structure of human Cdk12/Cyclin K in complex with the inhibitor BSJ-01-175
Descriptor: (E)-N-[4-[(1R,3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide, Cyclin-K, Cyclin-dependent kinase 12
Authors:Anand, K, Dust, S, Kaltheuner, I.H, Geyer, M.
Deposit date:2021-03-18
Release date:2021-05-12
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma.
Eur.J.Med.Chem., 221, 2021
8KFD
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BU of 8kfd by Molmil
Ferritin drug carrier(FDC) for encapsulated platinum (IV) prodrug for esophageal squamous cell carcinoma targeted therapy
Descriptor: CALCIUM ION, CHLORIDE ION, Ferritin heavy chain, ...
Authors:Chen, X.
Deposit date:2023-08-15
Release date:2024-05-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Ferritin drug carrier(FDC) for encapsulated platinum (IV) prodrug for esophageal squamous cell carcinoma targeted therapy
To Be Published
6XFV
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BU of 6xfv by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A NOVEL INVERSE AGONIST
Descriptor: 1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one, Nuclear receptor ROR-gamma
Authors:Sack, J.S.
Deposit date:2020-06-16
Release date:2020-08-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of (3S,4S)-3-methyl-3-(4-fluorophenyl)-4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxyprop-2-yl)phenyl)pyrrolidines as novel ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 30, 2020
6AJH
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BU of 6ajh by Molmil
Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with AU1235
Descriptor: (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea, Drug exporters of the RND superfamily-like protein,Endolysin, ...
Authors:Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H.
Deposit date:2018-08-27
Release date:2018-12-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.818 Å)
Cite:Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
6AJI
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BU of 6aji by Molmil
Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with Rimonabant
Descriptor: (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide, Drug exporters of the RND superfamily-like protein,Endolysin, ...
Authors:Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H.
Deposit date:2018-08-27
Release date:2018-12-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
6AJF
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BU of 6ajf by Molmil
Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis
Descriptor: (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, Drug exporters of the RND superfamily-like protein,Endolysin, alpha-D-glucopyranosyl 6-O-dodecyl-alpha-D-glucopyranoside
Authors:Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H.
Deposit date:2018-08-27
Release date:2018-12-26
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.698 Å)
Cite:Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
6AJG
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BU of 6ajg by Molmil
Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with SQ109
Descriptor: (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, DODECYL-BETA-D-MALTOSIDE, Drug exporters of the RND superfamily-like protein,Endolysin, ...
Authors:Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H.
Deposit date:2018-08-27
Release date:2018-12-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.604 Å)
Cite:Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
6AJJ
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BU of 6ajj by Molmil
Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with ICA38
Descriptor: (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 4,6-difluoro-N-(spiro[5.5]undecan-3-yl)-1H-indole-2-carboxamide, Drug exporters of the RND superfamily-like protein,Endolysin, ...
Authors:Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H.
Deposit date:2018-08-27
Release date:2018-12-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.794 Å)
Cite:Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
6KFW
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BU of 6kfw by Molmil
The cytochrome P450 enzyme CxnD for C-S bond formation in chuangxinmycin biosynthesis
Descriptor: (2R)-3-(1H-indol-3-yl)-2-methylsulfanyl-propanoic acid, CxnD, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Hong, B.
Deposit date:2019-07-09
Release date:2020-07-15
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:The Cytochrome P450 Catalyzing C-S Bond Formation in S-Heterocyclization of Chuangxinmycin Biosynthesis.
Angew.Chem.Int.Ed.Engl., 60, 2021
7BZF
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BU of 7bzf by Molmil
COVID-19 RNA-dependent RNA polymerase post-translocated catalytic complex
Descriptor: Non-structural protein 7, Non-structural protein 8, RNA (31-MER), ...
Authors:Wang, Q, Gao, Y, Ji, W, Mu, A, Rao, Z.
Deposit date:2020-04-27
Release date:2020-06-03
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (3.26 Å)
Cite:Structural Basis for RNA Replication by the SARS-CoV-2 Polymerase.
Cell, 182, 2020
5TWY
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BU of 5twy by Molmil
Structure of Maternal Embryonic Leucine Zipper Kinase
Descriptor: 2-(benzyloxy)-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide, Maternal embryonic leucine zipper kinase
Authors:Seo, H.-S, Dhe-Paganon, S.
Deposit date:2016-11-15
Release date:2017-11-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.91 Å)
Cite:MELK is not necessary for the proliferation of basal-like breast cancer cells.
Elife, 6, 2017
5TX3
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BU of 5tx3 by Molmil
Structure of Maternal Embryonic Leucine Zipper Kinase
Descriptor: 7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-2-({3-[(pyrrolidin-1-yl)methyl]phenyl}amino)-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one, Maternal embryonic leucine zipper kinase
Authors:Li, Q, Seo, H.-S, Huang, H.-T, Gray, N.S, Dhe-Paganon, S, Eck, M.J.
Deposit date:2016-11-15
Release date:2017-11-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:MELK is not necessary for the proliferation of basal-like breast cancer cells.
Elife, 6, 2017
5TWU
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BU of 5twu by Molmil
Structure of Maternal Embryonic Leucine Zipper Kinase
Descriptor: Maternal embryonic leucine zipper kinase
Authors:Li, Q, Seo, H.-S, Huang, H.-T, Gray, N.S, Dhe-Paganon, S, Eck, M.J.
Deposit date:2016-11-14
Release date:2017-11-22
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.603 Å)
Cite:MELK is not necessary for the proliferation of basal-like breast cancer cells.
Elife, 6, 2017
5TWL
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BU of 5twl by Molmil
Structure of Maternal Embryonic Leucine Zipper Kinase
Descriptor: 9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one, Maternal embryonic leucine zipper kinase
Authors:Seo, H.-S, Huang, H.-T, Gray, N.S, Dhe-Paganon, S.
Deposit date:2016-11-14
Release date:2017-11-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:MELK is not necessary for the proliferation of basal-like breast cancer cells.
Elife, 6, 2017
5TWZ
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BU of 5twz by Molmil
Structure of Maternal Embryonic Leucine Zipper Kinase
Descriptor: 7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium, Maternal embryonic leucine zipper kinase
Authors:Seo, H.-Y, Dhe-Paganon, S.
Deposit date:2016-11-15
Release date:2017-11-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.631 Å)
Cite:MELK is not necessary for the proliferation of basal-like breast cancer cells.
Elife, 6, 2017
6OSP
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BU of 6osp by Molmil
Crystal Structure Analysis of PIP4K2A
Descriptor: 4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}-N-(3-{[6-(1H-indol-3-yl)pyrimidin-4-yl]amino}phenyl)benzamide, GLYCEROL, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha
Authors:Seo, H.-S, Dhe-Paganon, S.
Deposit date:2019-05-01
Release date:2020-04-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Targeting the PI5P4K Lipid Kinase Family in Cancer Using Covalent Inhibitors.
Cell Chem Biol, 27, 2020
7JRA
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BU of 7jra by Molmil
HUMAN TNF-ALPHA IN COMPLEX WITH 2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol
Descriptor: 2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol, GLYCEROL, Tumor necrosis factor
Authors:Sheriff, S.
Deposit date:2020-08-11
Release date:2020-12-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Biologic-like In Vivo Efficacy with Small Molecule Inhibitors of TNF alpha Identified Using Scaffold Hopping and Structure-Based Drug Design Approaches.
J.Med.Chem., 63, 2020

 

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