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3AJA
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BU of 3aja by Molmil
Crystal Structure of MSMEG_6394
分子名称: Putative uncharacterized protein
著者Vivian, J.P, Scoble, J, Beddoe, T, Rossjohn, J.
登録日2010-05-27
公開日2010-08-11
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Functional characterisation of a lipase essential for mycobacterial viability
To be Published
4OB4
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BU of 4ob4 by Molmil
Structure of the S. venezulae BldD DNA-binding domain
分子名称: Putative DNA-binding protein
著者schumacher, M.A, Tschowri, N, Buttner, M, Brennan, R.
登録日2014-01-06
公開日2014-11-19
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Tetrameric c-di-GMP mediates effective transcription factor dimerization to control Streptomyces development.
Cell(Cambridge,Mass.), 158, 2014
4MOT
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BU of 4mot by Molmil
Structure of Streptococcus pneumonia pare in complex with AZ13072886
分子名称: 1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea, Topoisomerase IV subunit B
著者Ogg, D, Boriack-Sjodin, P.A.
登録日2013-09-12
公開日2013-11-20
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Thiazolopyridone ureas as DNA gyrase B inhibitors: Optimization of antitubercular activity and efficacy.
Bioorg.Med.Chem.Lett., 24, 2014
4P1Z
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BU of 4p1z by Molmil
Structure of the MID domain from MIWI
分子名称: Piwi-like protein 1
著者Cora, E, McCarthy, A.A, Pillai, R.S.
登録日2014-02-28
公開日2014-05-07
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献The MID-PIWI module of Piwi proteins specifies nucleotide- and strand-biases of piRNAs.
Rna, 20, 2014
4QY9
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BU of 4qy9 by Molmil
X-ray structure of the adduct between hen egg white lysozyme and Auoxo3, a cytotoxic gold(III) compound
分子名称: 1,2-ETHANEDIOL, GOLD ION, Lysozyme C, ...
著者Russo Krauss, I, Merlino, A.
登録日2014-07-24
公開日2014-11-05
最終更新日2014-11-19
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Interactions of gold-based drugs with proteins: the structure and stability of the adduct formed in the reaction between lysozyme and the cytotoxic gold(iii) compound Auoxo3.
Dalton Trans, 43, 2014
5QJ2
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BU of 5qj2 by Molmil
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) OMPLEX WITH COMPOUND-20 AKA 7-((3-(1-METHYL-1H-PYRAZOL-3- YL)BENZYL)OXY)- 1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, CALCIUM ION, ...
著者Khan, J.A.
登録日2018-09-26
公開日2019-02-06
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2.82 Å)
主引用文献Potent Triazolopyridine Myeloperoxidase Inhibitors.
ACS Med Chem Lett, 9, 2018
5QJ3
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BU of 5qj3 by Molmil
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-24 AKA 7-({4-CHLORO-3'-FLUORO-[1,1'- BIPHENYL]-3-YL}METHOXY)-3H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN- 5-AMINE
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ...
著者Khan, J.A.
登録日2018-09-26
公開日2019-02-06
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2.76 Å)
主引用文献Potent Triazolopyridine Myeloperoxidase Inhibitors.
ACS Med Chem Lett, 9, 2018
5QCL
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BU of 5qcl by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid
分子名称: 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ...
著者Sheriff, S.
登録日2017-08-10
公開日2017-11-08
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
5QQP
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BU of 5qqp by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2019-05-20
公開日2019-09-18
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
5QCN
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BU of 5qcn by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid
分子名称: 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ...
著者Sheriff, S.
登録日2017-08-10
公開日2017-11-08
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
5QQO
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BU of 5qqo by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ...
著者Sheriff, S.
登録日2019-05-20
公開日2019-09-18
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
5TKS
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BU of 5tks by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE
分子名称: ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, 1,2-ETHANEDIOL, Coagulation factor XI, ...
著者Sheriff, S.
登録日2016-10-07
公開日2017-03-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
5TKU
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BU of 5tku by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE
分子名称: 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]N ONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, ...
著者Sheriff, S.
登録日2016-10-07
公開日2017-03-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
5TKT
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BU of 5tkt by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE
分子名称: 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2, ...
著者Sheriff, S.
登録日2016-10-07
公開日2017-03-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
5Q0E
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BU of 5q0e by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-05-01
公開日2017-07-12
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
5Q0G
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BU of 5q0g by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-05-01
公開日2017-07-12
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
5Q0H
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BU of 5q0h by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-05-01
公開日2017-07-12
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
5Q0D
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BU of 5q0d by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-05-01
公開日2017-07-12
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
5Q0F
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BU of 5q0f by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ...
著者Sheriff, S.
登録日2017-05-01
公開日2017-07-12
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
5QCK
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BU of 5qck by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid
分子名称: 1,2-ETHANEDIOL, 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid, Coagulation factor XI, ...
著者Sheriff, S.
登録日2017-08-10
公開日2017-11-08
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.64 Å)
主引用文献Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
5QCM
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BU of 5qcm by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-08-10
公開日2017-11-08
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
8S9H
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BU of 8s9h by Molmil
Crystal structure of monkey TLR7 ectodomain with compound 14
分子名称: (3S)-3-{[5-amino-1-({3-methoxy-5-[1-(oxan-4-yl)piperidin-4-yl]pyridin-2-yl}methyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino}hexan-1-ol, 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Critton, D.A.
登録日2023-03-28
公開日2024-02-07
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.437 Å)
主引用文献Identification and Optimization of Small Molecule Pyrazolopyrimidine TLR7 Agonists for Applications in Immuno-oncology.
Acs Med.Chem.Lett., 15, 2024
8TTY
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BU of 8tty by Molmil
Crystal structure of monkey TLR7 ectodomain with compound 5
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N~7~-butyl-2-({4-[(cyclobutylamino)methyl]-2-methoxyphenyl}methyl)-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine, ...
著者Critton, D.A.
登録日2023-08-15
公開日2024-02-07
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.101 Å)
主引用文献Discovery of Novel TLR7 Agonists as Systemic Agent for Combination With aPD1 for Use in Immuno-oncology.
Acs Med.Chem.Lett., 15, 2024
8TTZ
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BU of 8ttz by Molmil
Crystal structure of monkey TLR7 ectodomain with compound 20
分子名称: (3S)-3-({5-amino-1-[(2-methoxy-4-{[(oxan-4-yl)amino]methyl}phenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-yl}amino)hexan-1-ol, 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Critton, D.A.
登録日2023-08-15
公開日2024-02-07
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (3.14 Å)
主引用文献Discovery of Novel TLR7 Agonists as Systemic Agent for Combination With aPD1 for Use in Immuno-oncology.
Acs Med.Chem.Lett., 15, 2024
5O8M
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BU of 5o8m by Molmil
Crystal structure of the MmI1 YTH domain
分子名称: GLYCEROL, YTH domain-containing protein mmi1
著者Brettschneider, J, Verdel, A, Kadlec, J.
登録日2017-06-13
公開日2018-04-25
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Selective termination of lncRNA transcription promotes heterochromatin silencing and cell differentiation.
EMBO J., 36, 2017

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