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6DCC
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BU of 6dcc by Molmil
Structure of methylphosphate capping enzyme methyltransferase domain in complex with 5' end of 7SK RNA
分子名称: 7SK snRNA methylphosphate capping enzyme, S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, ...
著者Yang, Y, Eichhorn, C, Cascio, D, Feigon, J.
登録日2018-05-04
公開日2018-12-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural basis of 7SK RNA 5'-gamma-phosphate methylation and retention by MePCE.
Nat. Chem. Biol., 15, 2019
6DQ6
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BU of 6dq6 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N44 i.e. 3-((2-(pyridin-2-yl)-6-(4-(vinylsulfonyl)-1,4-diazepan-1-yl)pyrimidin-4-yl)amino)propanoic acid
分子名称: DIMETHYL SULFOXIDE, GLYCEROL, Linked KDM5A Jmj Domain, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2018-11-21
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.587 Å)
主引用文献Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6DQF
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BU of 6dqf by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N68 i.e. 2-(1-(2-(piperidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)thieno[3,2-b]pyridine-7-carboxylic acid
分子名称: 2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid, Linked KDM5A Jmj Domain, MANGANESE (II) ION
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2019-06-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.688 Å)
主引用文献To be determined
To Be Published
6DSZ
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BU of 6dsz by Molmil
Crystal structure of DDB1 in complex with DET1- and DDB1-associated protein 1 (DDA1)
分子名称: DET1- and DDB1-associated protein 1, DNA damage-binding protein 1
著者Shabek, N, Zheng, N.
登録日2018-06-14
公開日2018-12-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.093 Å)
主引用文献Structural insights into DDA1 function as a core component of the CRL4-DDB1 ubiquitin ligase.
Cell Discov, 4, 2018
6DMJ
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BU of 6dmj by Molmil
A multiconformer ligand model of inhibitor 53W bound to CREB binding protein bromodomain
分子名称: 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole, Bromodomain-containing protein 4
著者Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H.
登録日2018-06-05
公開日2018-12-19
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
6DAS
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BU of 6das by Molmil
Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design
分子名称: N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-methylbenzamide, WD repeat-containing protein 5
著者Phan, J, Fesik, S.W.
登録日2018-05-01
公開日2018-07-18
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
6DQA
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BU of 6dqa by Molmil
Linked KDM5A JMJ Domain Bound to Inhibitor N70 i.e.[2-((3-aminophenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid]
分子名称: 1,2-ETHANEDIOL, 2-{(R)-(3-aminophenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2018-11-21
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.888 Å)
主引用文献Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6DW4
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BU of 6dw4 by Molmil
SAMHD1 Bound to Cladribine-TP in the Catalytic Pocket and Allosteric Pocket
分子名称: 2'-deoxy-2-methyladenosine 5'-(tetrahydrogen triphosphate), Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, GUANOSINE-5'-TRIPHOSPHATE, ...
著者Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y.
登録日2018-06-26
公開日2018-10-10
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6DAK
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BU of 6dak by Molmil
Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design
分子名称: DIMETHYL SULFOXIDE, N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}benzamide, WD repeat-containing protein 5
著者Phan, J, Fesik, S.W.
登録日2018-05-01
公開日2018-09-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
6DQC
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BU of 6dqc by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N50 i.e. 2-(4-((2-(dimethylamino)ethyl)(ethyl)carbamoyl)-5-(4-methoxyphenyl)-1H-pyrazol-1-yl)isonicotinic acid
分子名称: 2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2019-06-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.755 Å)
主引用文献To be determined
To Be Published
6DQ7
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BU of 6dq7 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE POTENTIAL HYDROLYSIS PRODUCT OF INHIBITOR N45 i.e. 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid
分子名称: 1,2-ETHANEDIOL, GLYCEROL, Linked KDM5A Jmj Domain, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2019-06-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.852 Å)
主引用文献Structure-based Engineering of Reversible Covalent Inhibitors Against Histone Lysine Demethylase 5A
To Be Published
6DEC
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BU of 6dec by Molmil
Crystal structure of Bos taurus Arp2/3 complex binding with C-terminus of Homo sapiens SPIN90
分子名称: ADENOSINE-5'-TRIPHOSPHATE, Actin-related protein 2, Actin-related protein 2/3 complex subunit 1B, ...
著者Nolen, B.J, Luan, Q.
登録日2018-05-11
公開日2018-10-24
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (4.6 Å)
主引用文献Structure of the nucleation-promoting factor SPIN90 bound to the actin filament nucleator Arp2/3 complex.
EMBO J., 37, 2018
7QBW
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BU of 7qbw by Molmil
Human Cyclophilin A double mutant C52AK125C
分子名称: GLYCEROL, Peptidyl-prolyl cis-trans isomerase A
著者Fischer, L, Buratto, J, Langlois d'Estaintot, B.
登録日2021-11-19
公開日2022-11-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Human Cyclophilin A double mutant C52AK125C
To Be Published
7QDL
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BU of 7qdl by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with I-BET567
分子名称: (2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4
著者Chung, C.
登録日2021-11-27
公開日2022-12-14
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Design, Synthesis, and Characterization of I-BET567, a Pan-Bromodomain and Extra Terminal (BET) Bromodomain Oral Candidate.
J.Med.Chem., 65, 2022
7QNZ
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BU of 7qnz by Molmil
human Lig1-DNA-PCNA complex reconstituted in absence of ATP
分子名称: ADENOSINE MONOPHOSPHATE, DNA ligase 1, Oligo13P, ...
著者Blair, K, Tehseen, M, Raducanu, V.S, Shahid, T, Lancey, C, Cruehet, R, Hamdan, S, De Biasio, A.
登録日2021-12-23
公開日2023-01-11
実験手法ELECTRON MICROSCOPY (4.58 Å)
主引用文献Mechanism of human Lig1 regulation by PCNA in Okazaki fragment sealing.
Nat Commun, 13, 2022
7QXX
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BU of 7qxx by Molmil
Proteasome-ZFAND5 Complex Z+E state
分子名称: 26S protease regulatory subunit 6A, 26S protease regulatory subunit 6B, 26S protease regulatory subunit 7, ...
著者Zhu, Y, Lu, Y.
登録日2022-01-27
公開日2023-02-08
実験手法ELECTRON MICROSCOPY (4.4 Å)
主引用文献Mechanism of 26S proteasome activation by the 19S-interacting protein ZFAND5
To Be Published
7QXN
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BU of 7qxn by Molmil
Proteasome-ZFAND5 Complex Z+A state
分子名称: 26S protease regulatory subunit 4, 26S protease regulatory subunit 6A, 26S protease regulatory subunit 6B, ...
著者Zhu, Y, Lu, Y.
登録日2022-01-26
公開日2023-02-08
実験手法ELECTRON MICROSCOPY (3.7 Å)
主引用文献Mechanism of 26S proteasome activation by the 19S-interacting protein ZFAND5
To Be Published
7QXP
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BU of 7qxp by Molmil
Proteasome-ZFAND5 Complex Z+B state
分子名称: 26S protease regulatory subunit 4, 26S protease regulatory subunit 6A, 26S protease regulatory subunit 6B, ...
著者Zhu, Y, Lu, Y.
登録日2022-01-26
公開日2023-02-08
実験手法ELECTRON MICROSCOPY (3.6 Å)
主引用文献Mechanism of 26S proteasome activation by the 19S-interacting protein ZFAND5
To Be Published
7QYB
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BU of 7qyb by Molmil
Proteasome-ZFAND5 Complex Z-C state
分子名称: 26S protease regulatory subunit 4, 26S protease regulatory subunit 6A, 26S protease regulatory subunit 6B, ...
著者Zhu, Y, Lu, Y.
登録日2022-01-27
公開日2023-02-08
実験手法ELECTRON MICROSCOPY (4.1 Å)
主引用文献Mechanism of 26S proteasome activation by the 19S-interacting protein ZFAND5
To Be Published
7QXU
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BU of 7qxu by Molmil
Proteasome-ZFAND5 Complex Z+C state
分子名称: 26S protease regulatory subunit 6A, 26S protease regulatory subunit 6B, 26S protease regulatory subunit 7, ...
著者Zhu, Y, Lu, Y.
登録日2022-01-27
公開日2023-02-08
実験手法ELECTRON MICROSCOPY (4.3 Å)
主引用文献Mechanism of 26S proteasome activation by the 19S-interacting protein ZFAND5
To Be Published
7QXW
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BU of 7qxw by Molmil
Proteasome-ZFAND5 Complex Z+D state
分子名称: 26S protease regulatory subunit 6A, 26S protease regulatory subunit 6B, 26S protease regulatory subunit 7, ...
著者Zhu, Y, Lu, Y.
登録日2022-01-27
公開日2023-02-08
実験手法ELECTRON MICROSCOPY (4.1 Å)
主引用文献Mechanism of 26S proteasome activation by the 19S-interacting protein ZFAND5
To Be Published
7QTT
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BU of 7qtt by Molmil
Structural organization of a late activated human spliceosome (Baqr, core region)
分子名称: 116 kDa U5 small nuclear ribonucleoprotein component, BUD13 homolog, Cell division cycle 5-like protein, ...
著者Cretu, C, Pena, V.
登録日2022-01-15
公開日2023-05-10
最終更新日2023-06-14
実験手法ELECTRON MICROSCOPY (3.1 Å)
主引用文献Structural basis of catalytic activation in human splicing.
Nature, 617, 2023
7REM
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BU of 7rem by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor PN1-050
分子名称: Bromodomain-containing protein 4, N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide
著者Karim, M.R, Schonbrunn, E.
登録日2021-07-13
公開日2021-07-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor PN1-050
To Be Published
7REL
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BU of 7rel by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-060
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide
著者Karim, M.R, Schonbrunn, E.
登録日2021-07-13
公開日2021-07-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-060
To Be Published
7REK
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BU of 7rek by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-086
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
著者Karim, M.R, Schonbrunn, E.
登録日2021-07-13
公開日2021-07-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-086
To Be Published

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