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7BYO
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BU of 7byo by Molmil
Lysozyme structure SS1 from SS mode
分子名称: Lysozyme C
著者Kang, H.S, Lee, S.J.
登録日2020-04-24
公開日2021-03-31
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献High-brightness self-seeded X-ray free-electron laser covering the 3.5 keV to 14.6 keV range
Nat Photonics, 2021
8CNA
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BU of 8cna by Molmil
Crystal structure of CREBBP-R1446C histone acetyltransferase domain in complex with a bisubstrate inhibitor, Lys-CoA
分子名称: ZINC ION, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate, histone acetyltransferase
著者Mechaly, A.E, Zhang, W, Haouz, A, Green, M, Rodrigues-Lima, F.
登録日2023-02-22
公開日2024-03-06
実験手法X-RAY DIFFRACTION (2.463 Å)
主引用文献Crystal structure of CREBBP-R1446C histone acetyltransferase domain in complex with a bisubstrate inhibitor, Lys-CoA
To Be Published
8CND
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Crystal structure of CREBBP-Y1482N histone acetyltransferase domain in complex with a bisubstrate inhibitor, Lys-CoA
分子名称: ZINC ION, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate, histone acetyltransferase
著者Mechaly, A.E, Zhang, W, Haouz, A, Green, M, Rodrigues-Lima, F.
登録日2023-02-22
公開日2024-03-06
実験手法X-RAY DIFFRACTION (2.972 Å)
主引用文献Crystal structure of CREBBP-Y1482N histone acetyltransferase domain in complex with a bisubstrate inhibitor, Lys-CoA
To Be Published
3RIF
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BU of 3rif by Molmil
C. elegans glutamate-gated chloride channel (GluCl) in complex with Fab, ivermectin and glutamate.
分子名称: (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, Avermectin-sensitive glutamate-gated chloride channel GluCl alpha, ...
著者Hibbs, R.E, Gouaux, E.
登録日2011-04-13
公開日2011-05-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (3.345 Å)
主引用文献Principles of activation and permeation in an anion-selective Cys-loop receptor.
Nature, 474, 2011
6UD2
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co-crystal structure of compound 1 bound to human Mcl-1
分子名称: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Huang, X, Whittington, D.
登録日2019-09-18
公開日2019-12-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
3R92
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Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model.
分子名称: (3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxamide, Heat shock protein HSP 90-alpha
著者Zapf, C.W, Bloom, J.D, McBean, J.L, Dushin, R.G, Golas, J.M, Liu, H, Lucas, J, Boschelli, F, Vogan, E.M, Levin, J.I.
登録日2011-03-24
公開日2011-06-08
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.5801 Å)
主引用文献Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model.
Bioorg.Med.Chem.Lett., 21, 2011
8PN9
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Structure of human oligosaccharyltransferase OST-A complex bound to NGI-1
分子名称: (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE, (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1~{S},2~{R},3~{R},4~{R},5'~{S},6~{S},7~{R},8~{S},9~{R},12~{R},13~{R},15~{S},16~{S},18~{R})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxane-3,4,5-triol, (4R,7R)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(undecanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphadocosan-1-aminium, ...
著者Ramirez, A.S, Kowal, J, Locher, K.P.
登録日2023-06-30
公開日2024-05-08
実験手法ELECTRON MICROSCOPY (3.61 Å)
主引用文献Positive selection CRISPR screens reveal a druggable pocket in an oligosaccharyltransferase required for inflammatory signaling to NF-kappa B.
Cell, 187, 2024
6UEX
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Crystal structure of S. aureus LcpA in complex with octaprenyl-pyrophosphate-GlcNAc
分子名称: 2-(acetylamino)-2-deoxy-1-O-[(S)-hydroxy{[(S)-hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]oxy}phosphoryl]oxy}phosphoryl]-alpha-D-glucopyranose, GLYCEROL, Regulatory protein MsrR, ...
著者Li, F.K.K, Strynadka, N.C.J.
登録日2019-09-23
公開日2020-01-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystallographic analysis ofStaphylococcus aureusLcpA, the primary wall teichoic acid ligase.
J.Biol.Chem., 295, 2020
8PKM
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Befiradol-bound serotonin 5-HT1A receptor - Gi Protein Complex
分子名称: (2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, (3-chloranyl-4-fluoranyl-phenyl)-[4-fluoranyl-4-[[(5-methylpyridin-2-yl)methylamino]methyl]piperidin-1-yl]methanone, 5-hydroxytryptamine receptor 1A, ...
著者Schneider, J, Gmeiner, P, Hove, T.T, Rasmussen, T, Boettcher, B.
登録日2023-06-27
公開日2024-05-29
最終更新日2024-10-16
実験手法ELECTRON MICROSCOPY (2.9 Å)
主引用文献Discovery of a functionally selective serotonin 1A receptor agonist for the treatment of pain
To Be Published
8PJK
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ST171-bound serotonin 5-HT1A receptor - Gi Protein Complex
分子名称: (2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 5-hydroxytryptamine receptor 1A, 6-[3-[2-(2-methoxyphenoxy)ethylamino]propoxy]-4~{H}-1,4-benzoxazin-3-one, ...
著者Schneider, J, Gmeiner, P, Rasmussen, T, Boettcher, B.
登録日2023-06-23
公開日2024-05-29
実験手法ELECTRON MICROSCOPY (2.4 Å)
主引用文献Discovery of a functionally selective serotonin 1A receptor agonist for the treatment of pain
To Be Published
6UDI
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X-ray co-crystal structure of compound 20 with Mcl-1
分子名称: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Huang, X, Whittington, D.
登録日2019-09-19
公開日2019-12-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
3RI5
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BU of 3ri5 by Molmil
C. elegans glutamate-gated chloride channel (GluCl) in complex with Fab, ivermectin and picrotoxin
分子名称: (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3H)-dione, (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Hibbs, R.E, Gouaux, E.
登録日2011-04-12
公開日2011-05-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (3.4 Å)
主引用文献Principles of activation and permeation in an anion-selective Cys-loop receptor.
Nature, 474, 2011
8PK5
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INTS13-INTS14 complex with ZNF609
分子名称: Integrator complex subunit 13, Integrator complex subunit 14,Zinc finger protein 609, MAGNESIUM ION
著者Sabath, K, Jonas, S.
登録日2023-06-25
公開日2024-07-03
最終更新日2024-07-24
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Basis of gene-specific transcription regulation by the Integrator complex.
Mol.Cell, 84, 2024
8CXR
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Crystal structure of MraY bound to a sphaerimicin analogue
分子名称: (1S,4R,5S,6R,7S,9S,10S,11S,13S,14R)-9-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]-14-(hexadecanoyloxy)-5,6,13-trihydroxy-8,16-dioxa-2,11-diazatricyclo[9.3.1.1~4,7~]hexadecane-10-carboxylic acid, MraYAA nanobody, Phospho-N-acetylmuramoyl-pentapeptide-transferase
著者Mashalidis, E.H, Lee, S.Y.
登録日2022-05-22
公開日2023-03-29
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3.65 Å)
主引用文献Synthesis of macrocyclic nucleoside antibacterials and their interactions with MraY.
Nat Commun, 13, 2022
3T6E
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Crystal Structure of the Reaction Centre from Blastochloris viridis strain DSM 133 (ATCC 19567) substrain-94
分子名称: 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, BACTERIOPHEOPHYTIN B, ...
著者Roszak, A.W, Gardiner, A.T, Isaacs, N.W, Cogdell, R.J.
登録日2011-07-28
公開日2011-11-23
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献New insights into the structure of the reaction centre from Blastochloris viridis: evolution in the laboratory.
Biochem.J., 442, 2012
3SU1
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Crystal structure of NS3/4A protease variant D168A in complex with danoprevir
分子名称: (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, Genome polyprotein, SULFATE ION, ...
著者Schiffer, C.A, Romano, K.P.
登録日2011-07-11
公開日2012-09-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.399 Å)
主引用文献The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
8QQY
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Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with JG165
分子名称: 1,2-ETHANEDIOL, 6-(4-fluoranyl-3-methoxy-phenyl)-13$l^{6}-thia-2,4,8,12,19-pentazatricyclo[12.3.1.1^{3,7}]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide, Ephrin type-A receptor 2
著者Zhubi, R, Gerninghaus, J, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC)
登録日2023-10-06
公開日2023-11-22
最終更新日2024-07-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献IPP/CNRS-A017: A chemical probe for human dihydroorotate dehydrogenase (hDHODH)
Curr Res Chem Biol, 2, 2022
6UDT
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X-ray co-crystal structure of compound 10 bound to human Mcl-1
分子名称: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Huang, X, Whittington, D.
登録日2019-09-19
公開日2019-12-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
3RKZ
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Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor capable of significantly decreasing tumor volume in a mouse xenograft model.
分子名称: (5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-carboxamide, Heat shock protein HSP 90-alpha
著者Zapf, C.W, Bloom, J.D, Li, Z, Dushin, R.G, Nittoli, T, Otteng, M, Nikitenko, A, Golas, J.M, Liu, H, Lucas, J, Boschelli, F, Vogan, E, Olland, A, Johnson, M, Levin, J.I.
登録日2011-04-18
公開日2011-07-13
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.5693 Å)
主引用文献Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor which significantly decreases tumor volume in a mouse xenograft model.
Bioorg.Med.Chem.Lett., 21, 2011
3RHW
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C. elegans glutamate-gated chloride channel (GluCl) in complex with Fab and ivermectin
分子名称: (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, Avermectin-sensitive glutamate-gated chloride channel GluCl alpha, ...
著者Hibbs, R.E, Gouaux, E.
登録日2011-04-12
公開日2011-05-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (3.26 Å)
主引用文献Principles of activation and permeation in an anion-selective Cys-loop receptor.
Nature, 474, 2011
3RZT
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Neutron structure of perdeuterated rubredoxin using rapid (14 hours) data
分子名称: FE (III) ION, Rubredoxin
著者Munshi, P, Chung, C.-L, Weiss, K.L, Blakeley, M.P, Myles, D.A.A, Meilleur, F.
登録日2011-05-12
公開日2011-12-28
最終更新日2023-09-13
実験手法NEUTRON DIFFRACTION (1.7504 Å)
主引用文献Rapid visualization of hydrogen positions in protein neutron crystallographic structures.
Acta Crystallogr.,Sect.D, 68, 2012
7CG8
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Structure of the sensor domain (short construct) of the anti-sigma factor RsgI4 in Pseudobacteroides cellulosolvens
分子名称: 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, ACETATE ION, Anti-sigma factor RsgI, ...
著者Dong, S, Feng, Y.
登録日2020-06-30
公開日2021-06-30
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structure of the sensor domain of the anti-sigma factor RsgI4 in Pseudobacteroides cellulosolvens
To Be Published
3SPW
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Structure of Osh4p/Kes1p in complex with phosphatidylinositol 4-phosphate
分子名称: (2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, Protein KES1
著者Delfosse, V, de Saint-Jean, M, Douguet, D, Antonny, B, Drin, G, Bourguet, W.
登録日2011-07-04
公開日2011-11-23
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Osh4p exchanges sterols for phosphatidylinositol 4-phosphate between lipid bilayers.
J.Cell Biol., 195, 2011
3SU6
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Crystal structure of NS3/4A protease variant A156T in complex with vaniprevir
分子名称: (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide, GLYCEROL, NS3 protease, ...
著者Schiffer, C.A, Romano, K.P.
登録日2011-07-11
公開日2012-09-05
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
3T6A
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Structure of the C-terminal domain of BCAR3
分子名称: (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAHENICOSANE-1,20-DIOL, Breast cancer anti-estrogen resistance protein 3, UNKNOWN ATOM OR ION
著者Mace, P.D, Robinson, H, Riedl, S.J.
登録日2011-07-28
公開日2011-11-23
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献NSP-Cas protein structures reveal a promiscuous interaction module in cell signaling.
Nat.Struct.Mol.Biol., 18, 2011

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