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4OVG
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BU of 4ovg by Molmil
E. coli sliding clamp in complex with (R)-9-(2-amino-2-oxoethyl)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
分子名称: (2R)-9-(2-amino-2-oxoethyl)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid, 1,2-ETHANEDIOL, CALCIUM ION, ...
著者Yin, Z, Oakley, A.J.
登録日2014-02-21
公開日2014-03-05
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Bacterial Sliding Clamp Inhibitors that Mimic the Sequential Binding Mechanism of Endogenous Linear Motifs.
J.Med.Chem., 58, 2015
4MBI
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BU of 4mbi by Molmil
Discovery of Pyrazolo[1,5a]pyrimidine-based Pim1 Inhibitors
分子名称: N,N-dimethyl-N'-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine, Serine/threonine-protein kinase pim-1
著者Azevedo, R, Fischmann, T.O.
登録日2013-08-19
公開日2013-09-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of pyrazolo[1,5-a]pyrimidine-based Pim inhibitors: A template-based approach.
Bioorg.Med.Chem.Lett., 23, 2013
4PNV
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BU of 4pnv by Molmil
E. coli sliding clamp apo-crystal in P21 space group with larger cell dimensions
分子名称: CALCIUM ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
著者Yin, Z, Oakley, A.J.
登録日2014-02-21
公開日2014-03-05
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Bacterial Sliding Clamp Inhibitors that Mimic the Sequential Binding Mechanism of Endogenous Linear Motifs.
J.Med.Chem., 58, 2015
4N98
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BU of 4n98 by Molmil
E. coli sliding clamp in complex with 4'-fluorobiphenyl-4-carboxylic acid
分子名称: 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID, CALCIUM ION, CHLORIDE ION, ...
著者Yin, Z, Oakley, A.J.
登録日2013-10-19
公開日2013-11-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of lead compounds targeting the bacterial sliding clamp using a fragment-based approach.
J.Med.Chem., 57, 2014
4N9A
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BU of 4n9a by Molmil
E. coli sliding clamp in complex with (R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid
分子名称: (1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid, CALCIUM ION, CHLORIDE ION, ...
著者Yin, Z, Oakley, A.J.
登録日2013-10-19
公開日2013-11-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of lead compounds targeting the bacterial sliding clamp using a fragment-based approach.
J.Med.Chem., 57, 2014
3QBY
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BU of 3qby by Molmil
Crystal structure of the PWWP domain of human Hepatoma-derived growth factor 2
分子名称: H4K20me3 Histone H4 Peptide, Hepatoma-derived growth factor-related protein 2, SULFATE ION, ...
著者Zeng, H, Tempel, W, Amaya, M.F, Adams-Cioaba, M.A, Mackenzie, F, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Min, J, Wu, H, Structural Genomics Consortium (SGC)
登録日2011-01-14
公開日2011-02-09
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural and Histone Binding Ability Characterizations of Human PWWP Domains.
Plos One, 6, 2011
4RXD
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BU of 4rxd by Molmil
T. Brucei Farnesyl Diphosphate Synthase Complexed with Risedronate
分子名称: 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID, Farnesyl pyrophosphate synthase, MAGNESIUM ION
著者Cao, R, Liu, Y.-L, Oldfield, E.
登録日2014-12-10
公開日2015-04-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries.
ACS Med Chem Lett, 6, 2015
7C96
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BU of 7c96 by Molmil
Avr1d:GmPUB13 U-box
分子名称: RING-type E3 ubiquitin transferase, RxLR effector protein Avh6
著者Xing, W, Hu, Q, Zhou, J, Yao, D.
登録日2020-06-05
公開日2021-03-17
実験手法X-RAY DIFFRACTION (2.51 Å)
主引用文献Phytophthora sojae effector Avr1d functions as an E2 competitor and inhibits ubiquitination activity of GmPUB13 to facilitate infection.
Proc.Natl.Acad.Sci.USA, 118, 2021
4N97
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BU of 4n97 by Molmil
E. coli sliding clamp in complex with 5-nitroindole
分子名称: 5-nitro-1H-indole, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
著者Yin, Z, Oakley, A.J.
登録日2013-10-19
公開日2013-11-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Discovery of lead compounds targeting the bacterial sliding clamp using a fragment-based approach.
J.Med.Chem., 57, 2014
4N99
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BU of 4n99 by Molmil
E. coli sliding clamp in complex with 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid
分子名称: 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
著者Yin, Z, Oakley, A.J.
登録日2013-10-19
公開日2013-11-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of lead compounds targeting the bacterial sliding clamp using a fragment-based approach.
J.Med.Chem., 57, 2014
7VUP
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BU of 7vup by Molmil
Structure of NF-kB p52 homodimer bound to +1/-1 swap P-Selectin kB DNA fragment
分子名称: DNA (5'-D(*AP*AP*GP*GP*GP*GP*GP*AP*GP*TP*CP*CP*CP*CP*TP*TP*G)-3'), DNA (5'-D(*CP*AP*AP*GP*GP*GP*GP*AP*CP*TP*CP*CP*CP*CP*CP*TP*T)-3'), Nuclear factor NF-kappa-B p52 subunit
著者Meshcheryakov, V.A, Wang, V.Y.-F.
登録日2021-11-04
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (3.4 Å)
主引用文献Structures of NF-kappa B p52 homodimer-DNA complexes rationalize binding mechanisms and transcription activation.
Elife, 12, 2023
7VUQ
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BU of 7vuq by Molmil
Structure of NF-kB p52 homodimer bound to A/T-centric P-Selectin kB DNA fragment
分子名称: DNA (5'-D(*CP*AP*AP*GP*GP*GP*GP*TP*TP*AP*CP*CP*CP*CP*CP*TP*T)-3'), DNA (5'-D(*GP*AP*AP*GP*GP*GP*GP*GP*TP*AP*AP*CP*CP*CP*CP*TP*TP*G)-3'), Nuclear factor NF-kappa-B p52 subunit
著者Meshcheryakov, V.A, Wang, V.Y.-F.
登録日2021-11-04
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Structures of NF-kappa B p52 homodimer-DNA complexes rationalize binding mechanisms and transcription activation.
Elife, 12, 2023
4N95
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BU of 4n95 by Molmil
E. coli sliding clamp in complex with 5-chloroindoline-2,3-dione
分子名称: 5-chloro-1H-indole-2,3-dione, CALCIUM ION, CHLORIDE ION, ...
著者Yin, Z, Oakley, A.J.
登録日2013-10-19
公開日2013-11-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of lead compounds targeting the bacterial sliding clamp using a fragment-based approach.
J.Med.Chem., 57, 2014
4PNU
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BU of 4pnu by Molmil
E. coli sliding clamp in complex with (R)-6-bromo-9-(2-((R)-1-carboxy-2-phenylethylamino)-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
分子名称: (2R)-6-bromo-9-(2-{[(1R)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid, CALCIUM ION, CHLORIDE ION, ...
著者Yin, Z, Oakley, A.J.
登録日2014-02-21
公開日2014-03-05
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Bacterial Sliding Clamp Inhibitors that Mimic the Sequential Binding Mechanism of Endogenous Linear Motifs.
J.Med.Chem., 58, 2015
4Q0D
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BU of 4q0d by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP, methotrexate and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid.
分子名称: 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ...
著者Kumar, V.P, Anderson, K.S.
登録日2014-04-01
公開日2014-10-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (3.449 Å)
主引用文献Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase-dihydrofolate reductase.
Bioorg.Med.Chem.Lett., 24, 2014
4N73
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BU of 4n73 by Molmil
Crystal structure of the ligand binding domain (LBD) of REV-ERB beta bound to Cobalt Protoporphyrin IX
分子名称: Nuclear receptor subfamily 1 group D member 2, PROTOPORPHYRIN IX CONTAINING CO
著者Matta-Camacho, E, Kojetin, D.
登録日2013-10-14
公開日2014-06-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.8662 Å)
主引用文献Structure of REV-ERB beta Ligand-binding Domain Bound to a Porphyrin Antagonist.
J.Biol.Chem., 289, 2014
4RXE
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BU of 4rxe by Molmil
T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-14
分子名称: Farnesyl pyrophosphate synthase, MAGNESIUM ION, {[(3-methylpyridin-2-yl)amino]methanediyl}bis(phosphonic acid)
著者Cao, R, Liu, Y.-L, Oldfield, E.
登録日2014-12-10
公開日2015-04-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries.
ACS Med Chem Lett, 6, 2015
4RXC
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BU of 4rxc by Molmil
T. Brucei Farnesyl Diphosphate Synthase Complexed with Homorisedronate BPH-6
分子名称: Farnesyl pyrophosphate synthase, MAGNESIUM ION, [1-hydroxy-3-(pyridin-3-yl)propane-1,1-diyl]bis(phosphonic acid)
著者Cao, R, Liu, Y.-L, Oldfield, E.
登録日2014-12-09
公開日2015-04-15
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries.
ACS Med Chem Lett, 6, 2015
2LK3
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BU of 2lk3 by Molmil
U2/U6 Helix I
分子名称: RNA (5'-R(*GP*GP*CP*UP*UP*AP*GP*AP*UP*CP*AP*GP*AP*AP*AP*UP*GP*AP*UP*CP*AP*GP*CP*C)-3')
著者Burke, J.E, Sashital, D.G, Zuo, X.E, Wang, Y, Butcher, S.E.
登録日2011-10-03
公開日2012-02-22
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Structure of the yeast U2/U6 snRNA complex.
Rna, 18, 2012
4N96
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BU of 4n96 by Molmil
E. coli sliding clamp in complex with 6-nitroindazole
分子名称: 6-NITROINDAZOLE, CALCIUM ION, CHLORIDE ION, ...
著者Yin, Z, Oakley, A.J.
登録日2013-10-19
公開日2013-11-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of lead compounds targeting the bacterial sliding clamp using a fragment-based approach.
J.Med.Chem., 57, 2014
2LKR
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BU of 2lkr by Molmil
Yeast U2/U6 complex
分子名称: RNA (111-MER)
著者Burke, J.E, Sashital, D.G, Zuo, X, Wang, Y, Butcher, S.E.
登録日2011-10-19
公開日2012-02-22
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Structure of the yeast U2/U6 snRNA complex.
Rna, 18, 2012
7VJL
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BU of 7vjl by Molmil
The crystal structure of FGFR4 kinase domain in complex with N-(5-cyano-4-((2-methoxyethyl)amino)pyridin-2-yl)-7-(2,2,2-trifluoroacetyl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide
分子名称: Fibroblast growth factor receptor 4, N-[5-(aminomethyl)-4-(2-methoxyethylamino)pyridin-2-yl]-7-[2,2,2-tris(fluoranyl)ethanoyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
著者Zhang, Z.M, Wang, Y.J.
登録日2021-09-28
公開日2022-02-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.900173 Å)
主引用文献Characterization of an aromatic trifluoromethyl ketone as a new warhead for covalently reversible kinase inhibitor design.
Bioorg.Med.Chem., 50, 2021
5XSR
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BU of 5xsr by Molmil
novel orally efficacious inhibitors complexed with PARP1
分子名称: 6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION
著者Liu, Q, Xu, Y.
登録日2017-06-15
公開日2018-04-25
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design and synthesis of 2-(4,5,6,7-tetrahydrothienopyridin-2-yl)-benzoimidazole carboxamides as novel orally efficacious Poly(ADP-ribose)polymerase (PARP) inhibitors
Eur J Med Chem, 145, 2018
8HC0
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BU of 8hc0 by Molmil
Crystal structure of the extracellular domains of GPR110
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Adhesion G-protein coupled receptor F1, alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
著者Wang, F.F, Song, G.J.
登録日2022-11-01
公開日2023-09-13
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Crystal Structure of the Extracellular Domains of GPR110.
J.Mol.Biol., 435, 2023
5X04
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BU of 5x04 by Molmil
12:0-ACP thioesterase from Umbellularia californica
分子名称: Dodecanoyl-[acyl-carrier-protein] hydrolase, chloroplastic
著者Xue, S, Feng, Y.
登録日2017-01-19
公開日2017-10-25
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献Structural Insight into Acyl-ACP Thioesterase toward Substrate Specificity Design.
ACS Chem. Biol., 12, 2017

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