6MV2
| 2.05A resolution structure of the CS-b5R domains of human Ncb5or (NADP+ form) | 分子名称: | Cytochrome b5 reductase 4, FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Lovell, S, Mehzabeen, N, Battaile, K.P, Benson, D.R, Cooper, A, Gao, P, Zhu, H. | 登録日 | 2018-10-24 | 公開日 | 2019-07-17 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Crystal structures of the naturally fused CS and cytochrome b5reductase (b5R) domains of Ncb5or reveal an expanded CS fold, extensive CS-b5R interactions and productive binding of the NAD(P)+nicotinamide ring. Acta Crystallogr D Struct Biol, 75, 2019
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8F45
| Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl dimethyl sulfane inhibitor (cyclopropyl ketoamide warhead) | 分子名称: | (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase | 著者 | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | 登録日 | 2022-11-10 | 公開日 | 2022-11-23 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8F46
| Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor (cyano warhead) | 分子名称: | 3C-like proteinase, N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide, TETRAETHYLENE GLYCOL | 著者 | Liu, L, Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | 登録日 | 2022-11-10 | 公開日 | 2022-11-23 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8F44
| Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor | 分子名称: | (1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase, ... | 著者 | Liu, L, Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | 登録日 | 2022-11-10 | 公開日 | 2022-11-23 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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3ZPM
| Solution structure of latherin | 分子名称: | LATHERIN | 著者 | Vance, S.J, MacDonald, R.E, Cooper, A, Kennedy, M.W, Smith, B.O. | 登録日 | 2013-02-28 | 公開日 | 2013-06-26 | 最終更新日 | 2023-06-14 | 実験手法 | SOLUTION NMR | 主引用文献 | The structure of latherin, a surfactant allergen protein from horse sweat and saliva. J R Soc Interface, 10, 2013
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2XV9
| The solution structure of ABA-1A saturated with oleic acid | 分子名称: | ABA-1A1 REPEAT UNIT | 著者 | Smith, B.O, Kennedy, M.W, Cooper, A, Meenan, N.A.G, Bromek, K. | 登録日 | 2010-10-25 | 公開日 | 2011-08-10 | 最終更新日 | 2023-06-14 | 実験手法 | SOLUTION NMR | 主引用文献 | Solution structure of a repeated unit of the ABA-1 nematode polyprotein allergen of Ascaris reveals a novel fold and two discrete lipid-binding sites. PLoS Negl Trop Dis, 5, 2011
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2XBD
| INTERNAL XYLAN BINDING DOMAIN FROM CELLULOMONAS FIMI XYLANASE D, NMR, MINIMIZED AVERAGE STRUCTURE | 分子名称: | XYLANASE D | 著者 | Simpson, P.J, Bolam, D.N, Cooper, A, Ciruela, A, Hazlewood, G.P, Gilbert, H.J, Williamson, M.P. | 登録日 | 1998-10-27 | 公開日 | 1999-07-21 | 最終更新日 | 2022-03-16 | 実験手法 | SOLUTION NMR | 主引用文献 | A family IIb xylan-binding domain has a similar secondary structure to a homologous family IIa cellulose-binding domain but different ligand specificity. Structure Fold.Des., 7, 1999
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1XBD
| INTERNAL XYLAN BINDING DOMAIN FROM CELLULOMONAS FIMI XYLANASE D, NMR, 5 STRUCTURES | 分子名称: | XYLANASE D | 著者 | Simpson, P.J, Bolam, D.N, Cooper, A, Ciruela, A, Hazlewood, G.P, Gilbert, H.J, Williamson, M.P. | 登録日 | 1998-10-16 | 公開日 | 1999-07-21 | 最終更新日 | 2022-03-02 | 実験手法 | SOLUTION NMR | 主引用文献 | A family IIb xylan-binding domain has a similar secondary structure to a homologous family IIa cellulose-binding domain but different ligand specificity. Structure Fold.Des., 7, 1999
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9BK3
| Crystal structure of Lactate dehydrogenase in complex with 4-((4-(1-methyl-1H-imidazole-2-carbonyl)phenyl)amino)-4-oxo-2-(4-(trifluoromethyl)phenyl)butanoic acid (R-enantiomer, orthorhombic P form) | 分子名称: | (2R)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid, CHLORIDE ION, L-lactate dehydrogenase A chain, ... | 著者 | Lovell, S, Cooper, A, Battaile, K.P, Sharma, H. | 登録日 | 2024-04-26 | 公開日 | 2024-07-10 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Synthesis and biological characterization of an orally bioavailable lactate dehydrogenase-A inhibitor against pancreatic cancer. Eur.J.Med.Chem., 275, 2024
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9BK2
| Crystal structure of Lactate dehydrogenase in complex with 4-((4-(1-methyl-1H-imidazole-2-carbonyl)phenyl)amino)-4-oxo-2-(4-(trifluoromethyl)phenyl)butanoic acid (S-enantiomer, monoclinic P form) | 分子名称: | (2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid, DIMETHYL SULFOXIDE, L-lactate dehydrogenase A chain, ... | 著者 | Lovell, S, Cooper, A, Battaile, K.P, Sharma, H, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | 登録日 | 2024-04-26 | 公開日 | 2024-07-10 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Synthesis and biological characterization of an orally bioavailable lactate dehydrogenase-A inhibitor against pancreatic cancer. Eur.J.Med.Chem., 275, 2024
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8UA5
| Crystal Structure of infected cell protein 0 (ICP0) from herpes simplex virus 1 (A636-Q776) | 分子名称: | CHLORIDE ION, GLYCEROL, IODIDE ION, ... | 著者 | Lovell, S, Kashipathy, M, Battaile, K.P, Cooper, A, Davido, D. | 登録日 | 2023-09-20 | 公開日 | 2024-02-28 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | HSV-1 ICP0 dimer domain adopts a novel beta-barrel fold. Proteins, 92, 2024
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8UA2
| Crystal Structure of infected cell protein 0 (ICP0) from herpes simplex virus 1 (proteolyzed fragment) | 分子名称: | IODIDE ION, RL2 | 著者 | Lovell, S, Kashipathy, M, Battaile, K.P, Cooper, A, Davido, D. | 登録日 | 2023-09-20 | 公開日 | 2024-02-28 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | HSV-1 ICP0 dimer domain adopts a novel beta-barrel fold. Proteins, 92, 2024
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2VH3
| ranasmurfin | 分子名称: | GLYCEROL, RANASMURFIN, SULFATE ION, ... | 著者 | Oke, M, Ching, R.T, Carter, L.G, Johnson, K.A, Liu, H, McMahon, S.A, Bloch Junior, C, Botting, C.H, Walsh, M.A, Latiff, A.A, Kennedy, M.W, Cooper, A, Naismith, J.H. | 登録日 | 2007-11-17 | 公開日 | 2007-12-04 | 最終更新日 | 2011-08-31 | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | 主引用文献 | Unusual Chromophore and Cross-Links in Ranasmurfin: A Blue Protein from the Foam Nests of a Tropical Frog. Angew.Chem.Int.Ed.Engl., 47, 2008
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4QYY
| Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase State | 分子名称: | (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | 著者 | Deng, Y, Shipps, G.W, Cooper, A, English, J.M, Annis, D.A, Carr, D, Nan, Y, Wang, T, Zhu, Y.H, Chuang, C, Dayananth, P, Hruza, A.W, Xiao, L, Jin, W, Kirschmeier, P, Windsor, W.T, Samatar, A.A. | 登録日 | 2014-07-26 | 公開日 | 2014-11-12 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase. J.Med.Chem., 57, 2014
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3ZQR
| NMePheB25 insulin analogue crystal structure | 分子名称: | CHLORIDE ION, INSULIN A CHAIN, INSULIN B CHAIN, ... | 著者 | Antolikova, E, Zakova, L, Turkenburg, J.P, Watson, C.J, Hanclova, I, Sanda, M, Cooper, A, Kraus, T, Brzozowski, A.M, Jiracek, J.A. | 登録日 | 2011-06-10 | 公開日 | 2011-08-24 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Non-Equivalent Role of Inter- and Intramolecular Hydrogen Bonds in the Insulin Dimer Interface. J.Biol.Chem., 286, 2011
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3LBZ
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3CR4
| X-ray structure of bovine Pnt,Ca(2+)-S100B | 分子名称: | 1,5-BIS(4-AMIDINOPHENOXY)PENTANE, CALCIUM ION, Protein S100-B | 著者 | Charpentier, T.H. | 登録日 | 2008-04-04 | 公開日 | 2008-08-05 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Divalent metal ion complexes of S100B in the absence and presence of pentamidine. J.Mol.Biol., 382, 2008
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3CR5
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3GK2
| X-ray structure of bovine SBi279,Ca(2+)-S100B | 分子名称: | (Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide, CACODYLATE ION, CALCIUM ION, ... | 著者 | Charpentier, T.H, Weber, D.J, Toth, E.A. | 登録日 | 2009-03-09 | 公開日 | 2009-06-09 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.984 Å) | 主引用文献 | Small molecules bound to unique sites in the target protein binding cleft of calcium-bound S100B as characterized by nuclear magnetic resonance and X-ray crystallography. Biochemistry, 48, 2009
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3GK4
| X-ray structure of bovine SBi523,Ca(2+)-S100B | 分子名称: | CALCIUM ION, Protein S100-B, ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}-1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate | 著者 | Charpentier, T.H, Weber, D.J, Toth, E.A. | 登録日 | 2009-03-09 | 公開日 | 2009-06-09 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Small molecules bound to unique sites in the target protein binding cleft of calcium-bound S100B as characterized by nuclear magnetic resonance and X-ray crystallography. Biochemistry, 48, 2009
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3GK1
| X-ray structure of bovine SBi132,Ca(2+)-S100B | 分子名称: | 2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide, CACODYLATE ION, CALCIUM ION, ... | 著者 | Charpentier, T.H, Weber, D.J, Toth, E.A. | 登録日 | 2009-03-09 | 公開日 | 2009-06-09 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Small molecules bound to unique sites in the target protein binding cleft of calcium-bound S100B as characterized by nuclear magnetic resonance and X-ray crystallography. Biochemistry, 48, 2009
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3CR2
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3LLE
| X-ray structure of bovine SC0322,Ca(2+)-S100B | 分子名称: | 13-methyl-13,14-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine, CALCIUM ION, Protein S100-B | 著者 | Charpentier, T.H, Weber, D.J, Wilder, P.W. | 登録日 | 2010-01-28 | 公開日 | 2010-12-29 | 最終更新日 | 2017-11-01 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | In vitro screening and structural characterization of inhibitors of the S100B-p53 interaction. Int.J.High Throughput Screen, 2010, 2010
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3LK0
| X-ray structure of bovine SC0067,Ca(2+)-S100B | 分子名称: | 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine, CALCIUM ION, Protein S100-B | 著者 | Charpentier, T.H, Weber, D.J, Wilder, P.W. | 登録日 | 2010-01-26 | 公開日 | 2010-12-29 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | 主引用文献 | In vitro screening and structural characterization of inhibitors of the S100B-p53 interaction. Int J High Throughput Screen, 2010, 2010
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3LK1
| X-ray structure of bovine SC0322,Ca(2+)-S100B | 分子名称: | 2-sulfanylbenzoic acid, CALCIUM ION, ETHYL MERCURY ION, ... | 著者 | Charpentier, T.H, Weber, D.J, Wilder, P.W. | 登録日 | 2010-01-26 | 公開日 | 2010-12-29 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | In vitro screening and structural characterization of inhibitors of the S100B-p53 interaction. Int J High Throughput Screen, 2010, 2010
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