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5TVA
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A. aeolicus BioW with AMP and CoA
分子名称: 6-carboxyhexanoate--CoA ligase, ADENOSINE MONOPHOSPHATE, COENZYME A
著者Estrada, P, Manandhar, M, Dong, S.-H, Deveryshetty, J, Agarwal, V, Cronan, J.E, Nair, S.K.
登録日2016-11-08
公開日2016-12-07
最終更新日2017-05-31
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献The pimeloyl-CoA synthetase BioW defines a new fold for adenylate-forming enzymes.
Nat. Chem. Biol., 13, 2017
5TV6
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A. aeolicus BioW with pimelate
分子名称: 6-carboxyhexanoate--CoA ligase, PIMELIC ACID
著者Estrada, P, Manandhar, M, Dong, S.-H, Deveryshetty, J, Agarwal, V, Cronan, J.E, Nair, S.K.
登録日2016-11-08
公開日2016-12-07
最終更新日2017-05-31
実験手法X-RAY DIFFRACTION (2.456 Å)
主引用文献The pimeloyl-CoA synthetase BioW defines a new fold for adenylate-forming enzymes.
Nat. Chem. Biol., 13, 2017
4HXP
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BU of 4hxp by Molmil
Brd4 Bromodomain 1 complex with 4-(2-OXO-1,3-OXAZOLIDIN-3-YL)BENZAMIDE inhibitor
分子名称: 4-(2-oxo-1,3-oxazolidin-3-yl)benzamide, Bromodomain-containing protein 4
著者Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C.
登録日2012-11-12
公開日2013-04-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
4HXN
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Brd4 Bromodomain 1 complex with 4-(2-FLUOROPHENYL)-1,3-THIAZOL-2(3H)-ONE inhibitor
分子名称: 4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one, Bromodomain-containing protein 4
著者Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C.
登録日2012-11-12
公開日2013-04-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
4HXK
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Brd4 Bromodomain 1 complex with 6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL(1H-IMIDAZOL-1-YL)METHANONE inhibitor
分子名称: 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone, Bromodomain-containing protein 4
著者Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C.
登録日2012-11-12
公開日2013-04-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
4HXR
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Brd4 Bromodomain 1 complex with N-[3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)PHENYL]THIOPHENE-2-SULFONAMIDE inhibitor
分子名称: Bromodomain-containing protein 4, N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide
著者Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C.
登録日2012-11-12
公開日2013-04-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
4DSL
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BU of 4dsl by Molmil
Crystal structure of fragment DNA polymerase I from Bacillus stearothermophilus with duplex DNA and Calcium
分子名称: DNA (5'-D(*G*GP*CP*TP*AP*CP*AP*GP*GP*AP*CP*TP*C)-3'), DNA (5'-D(*TP*CP*AP*CP*GP*AP*GP*TP*CP*CP*TP*GP*TP*AP*GP*CP*C)-3'), DNA polymerase, ...
著者Gan, J.H, Abdur, R, Liu, H.H, Sheng, J, Caton-Willians, J, Soares, A.S, Huang, Z.
登録日2012-02-19
公開日2013-03-27
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Biochemical and structural insights into the fidelity of bacillus stearothermophilus DNA polymerase
To be Published
4KW0
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BU of 4kw0 by Molmil
Structure of Dickerson-Drew Dodecamer with 2'-MeSe-ara-G modification
分子名称: DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*(1TW)P*CP*G)-3'), MAGNESIUM ION
著者Jiang, S, Gan, J, Sheng, J, Sun, H, Huang, Z.
登録日2013-05-23
公開日2013-07-17
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Structure of Dickerson-Drew Dodecamer with 2'-MeSe-ara-G modification
TO BE PUBLISHED
2H89
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BU of 2h89 by Molmil
Avian Respiratory Complex II with Malonate Bound
分子名称: 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, ...
著者Huang, L.S, Shen, J.T, Wang, A.C, Berry, E.A.
登録日2006-06-06
公開日2006-06-20
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystallographic studies of the binding of ligands to the dicarboxylate site of Complex II, and the identity of the ligand in the
Biochim.Biophys.Acta, 1757
2H88
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Avian Mitochondrial Respiratory Complex II at 1.8 Angstrom Resolution
分子名称: AZIDE ION, FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, ...
著者Huang, L.S, Shen, J.T, Wang, A.C, Berry, E.A.
登録日2006-06-06
公開日2006-06-20
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Crystallographic studies of the binding of ligands to the dicarboxylate site of Complex II, and the identity of the ligand in the
Biochim.Biophys.Acta, 1757
3WG7
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BU of 3wg7 by Molmil
A 1.9 angstrom radiation damage free X-ray structure of large (420KDa) protein by femtosecond crystallography
分子名称: (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ...
著者Hirata, K, Shinzawa-Itoh, K, Yano, N, Takemura, S, Kato, K, Hatanaka, M, Muramoto, K, Kawahara, T, Tsukihara, T, Yamashita, E, Tono, K, Ueno, G, Hikima, T, Murakami, H, Inubushi, Y, Yabashi, M, Ishikawa, T, Yamamoto, M, Ogura, T, Sugimoto, H, Shen, J.R, Yoshikawa, S, Ago, H.
登録日2013-07-29
公開日2014-04-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Determination of damage-free crystal structure of an X-ray-sensitive protein using an XFEL.
Nat.Methods, 11, 2014
5U0Q
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BU of 5u0q by Molmil
RNA-DNA heptamer duplex with one 2'-5'-linkage
分子名称: COBALT (II) ION, DNA/RNA (5'-R(*GP*GP*AP*GP*C)-D(P*T)-R(P*A)-3'), MAGNESIUM ION, ...
著者Luo, Z, Sheng, J.
登録日2016-11-26
公開日2017-11-29
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献RNA-DNA heptamer duplex with one 2'-5'-linkage
To Be Published
1YQ4
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BU of 1yq4 by Molmil
Avian respiratory complex ii with 3-nitropropionate and ubiquinone
分子名称: 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine, 3-NITROPROPANOIC ACID, Coenzyme Q10, ...
著者Huang, L, Sun, G, Cobessi, D, Wang, A, Shen, J.T, Tung, E.Y, Anderson, V.E, Berry, E.A.
登録日2005-02-01
公開日2005-12-20
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献3-Nitropropionic Acid Is a Suicide Inhibitor of Mitochondrial Respiration That, upon Oxidation by Complex II, Forms a Covalent Adduct with a Catalytic Base Arginine in the Active Site of the Enzyme
J.Biol.Chem., 281, 2006
1Z4U
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BU of 1z4u by Molmil
hepatitis C virus NS5B RNA-dependent RNA polymerase complex with inhibitor PHA-00799585
分子名称: (2Z)-2-[(1-ADAMANTYLCARBONYL)AMINO]-3-[4-(2-BROMOPHENOXY)PHENYL]PROP-2-ENOIC ACID, CHLORIDE ION, GLYCEROL, ...
著者Pfefferkorn, J.A, Greene, M, Nugent, R, Gross, R.J, Mitchell, M.A, Finzel, B.C, Harris, M.S, Wells, P.A, Shelly, J.A, Anstadt, R.
登録日2005-03-16
公開日2005-06-07
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Inhibitors of HCV NS5B polymerase. Part 2: Evaluation of the northern region of (2Z)-2-benzoylamino-3-(4-phenoxy-phenyl)-acrylic acid
Bioorg.Med.Chem.Lett., 15, 2005
1YVF
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BU of 1yvf by Molmil
Hepatitis C virus NS5B RNA-dependent RNA polymerase complex with inhibitor PHA-00729145
分子名称: (2Z)-2-(BENZOYLAMINO)-3-[4-(2-BROMOPHENOXY)PHENYL]-2-PROPENOIC ACID, CHLORIDE ION, GLYCEROL, ...
著者Pfefferkorn, J.A, Greene, M.L, Nugent, R.A, Gross, R.J, Mitchell, M.A, Finzel, B.C, Harris, M.S, Wells, P.A, Shelly, J.A, Anstadt, R.A, Kilkuskie, R.E, Kopta, L.A, Schwende, F.J.
登録日2005-02-15
公開日2005-04-19
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Inhibitors of HCV NS5B polymerase. Part 1: Evaluation of the southern region of (2Z)-2-(benzoylamino)-3-(5-phenyl-2-furyl)acrylic acid.
Bioorg.Med.Chem.Lett., 15, 2005
4AUA
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BU of 4aua by Molmil
Liganded X-ray crystal structure of cyclin dependent kinase 6 (CDK6)
分子名称: 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone, CYCLIN-DEPENDENT KINASE 6
著者Cho, Y.S, Angove, H, Brain, C, Chen, C.H.T, Cheng, R, Chopra, R, Chung, K, Congreve, M, Dagostin, C, Davis, D, Feltell, R, Giraldes, J, Hiscock, S, Kim, S, Kovats, S, Lagu, B, Lewry, K, Loo, A, Lu, Y, Luzzio, M, Maniara, W, Mcmenamin, R, Mortenson, P, Benning, R, O'Reilly, M, Rees, D, Shen, J, Smith, T, Wang, Y, Williams, G, Woolford, A, Wrona, W, Xu, M, Yang, F, Howard, S.
登録日2012-05-15
公開日2013-02-06
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
4K7B
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BU of 4k7b by Molmil
Crystal structure of Extrinsic protein in photosystem II
分子名称: Extrinsic protein in photosystem II, GLYCEROL, SULFATE ION
著者Nagao, R, Suga, M, Niikura, A, Okumura, A, Koua, F.H.M, Suzuki, T, Tomo, T, Enami, I, Shen, J.R.
登録日2013-04-16
公開日2013-09-18
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Crystal Structure of Psb31, a Novel Extrinsic Protein of Photosystem II from a Marine Centric Diatom and Implications for Its Binding and Function
Biochemistry, 52, 2013
4LJI
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Crystal structure at 1.5 angstrom resolution of the PsbV2 cytochrome from the cyanobacterium thermosynechococcus elongatus
分子名称: CHLORIDE ION, Cytochrome c-550-like protein, HEME C
著者Suga, M, Lai, T.-L, Sugiura, M, Shen, J.-R, Boussac, A.
登録日2013-07-04
公開日2013-08-28
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.508 Å)
主引用文献Crystal structure at 1.5 angstrom resolution of the PsbV2 cytochrome from the cyanobacterium Thermosynechococcus elongatus
Febs Lett., 587, 2013
2FBW
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BU of 2fbw by Molmil
Avian respiratory complex II with carboxin bound
分子名称: (~{Z})-2-oxidanylbut-2-enedioic acid, 2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMIDE, AZIDE ION, ...
著者Huang, L.S, Sun, G, Cobessi, D, Wang, A.C, Shen, J.T, Tung, E.Y, Anderson, V.E, Berry, E.A.
登録日2005-12-10
公開日2005-12-20
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献3-nitropropionic acid is a suicide inhibitor of mitochondrial respiration that, upon oxidation by complex II, forms a covalent adduct with a catalytic base arginine in the active site of the enzyme.
J.Biol.Chem., 281, 2006
4DSI
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BU of 4dsi by Molmil
Crystal structure of fragment DNA polymerase I from Bacillus stearothermophilus with duplex DNA, Se-dGTP and Calcium
分子名称: 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE, CALCIUM ION, DNA, ...
著者Gan, J.H, Abdur, R, Liu, H.H, Sheng, J, Caton-Willians, J, Soares, A.S, Huang, Z.
登録日2012-02-19
公開日2013-03-27
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Biochemical and structural insights into the fidelity of bacillus stearothermophilus DNA polymerase
To be Published
1LUR
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BU of 1lur by Molmil
Crystal Structure of the GalM/aldose Epimerase Homologue from C. elegans, Northeast Structural Genomics Target WR66
分子名称: SULFATE ION, aldose 1-epimerase
著者Keller, J.P, Xiao, R, MacDonald, L, Shen, J, Acton, T, Montelione, G, Hunt, J.F, Northeast Structural Genomics Consortium (NESG)
登録日2002-05-23
公開日2003-07-29
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Crystal Structure of the GalM/aldose Epimerase Homologue from C. elegans, Northeast Structural Genomics Target WR66
TO BE PUBLISHED
1MW7
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X-RAY STRUCTURE OF Y162_HELPY NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET PR6
分子名称: HYPOTHETICAL PROTEIN HP0162
著者Kuzin, A, Shen, J, Keller, J.P, Xiao, R, Rost, B, Montelione, G, Hunt, J.F, Northeast Structural Genomics Consortium (NESG)
登録日2002-09-27
公開日2003-01-28
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献X-RAY STRUCTURE OF Y162_HELPY NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET PR6
To be published
4NKJ
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BU of 4nkj by Molmil
Structure of influenza B virus hemagglutinin at membrane fusion pH
分子名称: Hemagglutinin HA2
著者Ni, F, Chen, X, Shen, J, Wang, Q.
登録日2013-11-12
公開日2014-04-02
実験手法X-RAY DIFFRACTION (2.4535 Å)
主引用文献Structural insights into the membrane fusion mechanism mediated by influenza virus hemagglutinin.
Biochemistry, 53, 2014
5TKO
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RNA heptamer duplex with one 2'-5'-linkage
分子名称: COBALT (II) ION, RNA (5'-R(*GP*GP*AP*GP*CP*UP*A)-3'), RNA (5'-R(*UP*AP*GP*CP*UP*CP*C)-3')
著者Luo, Z, Sheng, J.
登録日2016-10-07
公開日2017-10-11
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献RNA heptamer duplex with one 2'-5'-linkage
To Be Published
1NS5
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X-RAY STRUCTURE OF YBEA FROM E.COLI. NORTHEAST STRUCTURAL GENOMICS RESEARCH CONSORTIUM (NESG) TARGET ER45
分子名称: Hypothetical protein ybeA
著者Benach, J, Shen, J, Rost, B, Xiao, R, Acton, T, Montelione, G, Hunt, J.F, Northeast Structural Genomics Consortium (NESG)
登録日2003-01-27
公開日2003-02-04
最終更新日2019-07-24
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Structure of YBEA from E. coli
To be Published

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