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2XXQ
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A widespread family of bacterial cell wall assembly proteins
分子名称: (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 trihydrogen diphosphate, 1,2-ETHANEDIOL, ACETATE ION, ...
著者Marles-Wright, J, Kawai, Y, Emmins, R, Ishikawa, S, Kuwano, M, Heinz, N, Cleverley, R.M, Bui, N.K, Ogasawara, N, Lewis, R.J, Vollmer, W, Daniel, R.A, Errington, J.
登録日2010-11-11
公開日2011-10-19
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献A Widespread Family of Bacterial Cell Wall Assembly Proteins.
Embo J., 30, 2011
4PL4
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BU of 4pl4 by Molmil
Crystal structure of murine IRE1 in complex with OICR464 inhibitor
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, 2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol, ADENOSINE-5'-DIPHOSPHATE, ...
著者Sanches, M, Duffy, N, Talukdar, M, Thevakumaran, N, Chiovitti, D, Al-awar, R, Patterson, J.B, Sicheri, F.
登録日2014-05-16
公開日2014-09-03
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors.
Nat Commun, 5, 2014
3T6A
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BU of 3t6a by Molmil
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
3SUD
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BU of 3sud by Molmil
Crystal structure of NS3/4A protease in complex with MK-5172
分子名称: (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide, NS3 protease, NS4A protein, ...
著者Schiffer, C.A, Romano, K.P.
登録日2011-07-11
公開日2012-09-19
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
6BTH
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BU of 6bth by Molmil
Crystal structure of human cellular retinol binding protein 2 (CRBP2) in complex with 2-arachidonoylglycerol (2-AG)
分子名称: 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, DI(HYDROXYETHYL)ETHER, Retinol-binding protein 2
著者Silvaroli, J.A, Blaner, W.S, Lodowski, D.T, Golczak, M.
登録日2017-12-06
公開日2018-12-12
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Retinol-binding protein 2 (RBP2) binds monoacylglycerols and modulates gut endocrine signaling and body weight.
Sci Adv, 6, 2020
8GHE
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The structure of h12-LOX in tetrameric form bound to endogenous inhibitor oleoyl-CoA
分子名称: FE (II) ION, Polyunsaturated fatty acid lipoxygenase ALOX12, S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name)
著者Black, K.A, Mobbs, J.I, Venugopal, H, Thal, D.M, Glukhova, A.
登録日2023-03-09
公開日2023-08-09
最終更新日2023-10-11
実験手法ELECTRON MICROSCOPY (2.05 Å)
主引用文献Cryo-EM structures of human arachidonate 12S-lipoxygenase bound to endogenous and exogenous inhibitors.
Blood, 142, 2023
6CO9
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Crystal structure of Rhodococcus jostii RHA1 IpdAB COCHEA-COA complex
分子名称: Probable CoA-transferase alpha subunit, Probable CoA-transferase beta subunit, S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (5R,10R)-7-hydroxy-10-methyl-2-oxo-1-oxaspiro[4.5]dec-6-ene-6-carbothioate (non-preferred name), ...
著者Crowe, A.M, Workman, S.D, Watanabe, N, Worrall, L.J, Strynadka, N.C.J, Eltis, L.D.
登録日2018-03-12
公開日2018-03-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.602 Å)
主引用文献IpdAB, a virulence factor inMycobacterium tuberculosis, is a cholesterol ring-cleaving hydrolase.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6NR3
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Cryo-EM structure of the TRPM8 ion channel in complex with high occupancy icilin, PI(4,5)P2, and calcium
分子名称: (2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate, CALCIUM ION, Icilin, ...
著者Yin, Y, Le, S.C, Hsu, A.L, Borgnia, M.J, Yang, H, Lee, S.-Y.
登録日2019-01-22
公開日2019-02-20
最終更新日2019-12-18
実験手法ELECTRON MICROSCOPY (3.4 Å)
主引用文献Structural basis of cooling agent and lipid sensing by the cold-activated TRPM8 channel.
Science, 363, 2019
4ORY
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BU of 4ory by Molmil
Three-dimensional structure of the C65A-K59A double mutant of Human lipocalin-type Prostaglandin D Synthase holo, second crystal form
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, Prostaglandin-H2 D-isomerase
著者Perduca, M, Bovi, M, Bertinelli, M, Bertini, E, Destefanis, L, Carrizo, M.E, Capaldi, S, Monaco, H.L.
登録日2014-02-12
公開日2014-08-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献High-resolution structures of mutants of residues that affect access to the ligand-binding cavity of human lipocalin-type prostaglandin D synthase.
Acta Crystallogr.,Sect.D, 70, 2014
6COJ
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BU of 6coj by Molmil
Crystal structure of Rhodococcus jostii RHA1 IpdAB E105A COCHEA-COA complex
分子名称: Probable CoA-transferase alpha subunit, Probable CoA-transferase beta subunit, S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (5R,10R)-7-hydroxy-10-methyl-2-oxo-1-oxaspiro[4.5]dec-6-ene-6-carbothioate (non-preferred name), ...
著者Crowe, A.M, Workman, S.D, Watanabe, N, Worrall, L.J, Strynadka, N.C.J, Eltis, L.D.
登録日2018-03-12
公開日2018-03-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献IpdAB, a virulence factor inMycobacterium tuberculosis, is a cholesterol ring-cleaving hydrolase.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
2XX2
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Macrolactone Inhibitor bound to HSP90 N-term
分子名称: (5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2-BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GLYCEROL
著者Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M.
登録日2010-11-08
公開日2011-11-16
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies.
Acs Chem.Biol., 6, 2011
6OQB
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BU of 6oqb by Molmil
Co-crystal structure of Mcl1 with inhibitor 10
分子名称: (4S,7aR,9aR,10S,11E,15R)-6'-chloro-15-ethyl-10-hydroxy-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Huang, X.
登録日2019-04-26
公開日2019-05-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
6EA8
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BU of 6ea8 by Molmil
Structure of VACV poxin in pre-reactive state with nonhydrolyzable 2'3' cGAMP
分子名称: (2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-dihydroxy-2,10-disulfanyloctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, O-[(1R,2R,3R)-5-{[(S)-{[(2R,3R,4R,5R)-2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydro furan-3-yl]oxy}(sulfanyl)phosphoryl]oxy}-1-(6-amino-9H-purin-9-yl)-1,2-dihydroxypentan-3-yl] dihydrogen (R)-phosphorothioate, Protein B2
著者Eaglesham, J.B, Kranzusch, P.J.
登録日2018-08-02
公開日2019-02-06
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Viral and metazoan poxins are cGAMP-specific nucleases that restrict cGAS-STING signalling.
Nature, 566, 2019
6E8Q
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S. CEREVISIAE CYP51 COMPLEXED WITH Posaconazole
分子名称: DODECYL-BETA-D-MALTOSIDE, Lanosterol 14-alpha demethylase, PENTAETHYLENE GLYCOL, ...
著者Tyndall, J.D, Keniya, M.V, Sabherwal, M, Monk, B.C.
登録日2018-07-30
公開日2018-09-05
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Azole Resistance Reduces Susceptibility to the Tetrazole Antifungal VT-1161.
Antimicrob. Agents Chemother., 63, 2019
6OQC
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BU of 6oqc by Molmil
Crystal structure of Mcl1 with inhibitor 9
分子名称: (4S,7aR,9aR,10S,11E,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Huang, X.
登録日2019-04-26
公開日2019-05-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
CANCER DISCOV, 8, 2018
6OQA
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Crystal structure of CEP250 bound to FKBP12 in the presence of FK506-like novel natural product
分子名称: (3R,4E,7E,10R,11S,12R,13S,16R,17R,24aS)-11,17-dihydroxy-10,12,16-trimethyl-3-[(2R)-1-phenylbutan-2-yl]-6,9,10,11,12,13,14,15,16,17,22,23,24,24a-tetradecahydro-3H-13,17-epoxypyrido[2,1-c][1,4]oxazacyclohenicosine-1,18,19(21H)-trione, 1,2-ETHANEDIOL, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ...
著者Lee, S.-J, Shigdel, U.K, Townson, S.A, Verdine, G.L.
登録日2019-04-26
公開日2020-04-29
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Genomic discovery of an evolutionarily programmed modality for small-molecule targeting of an intractable protein surface.
Proc.Natl.Acad.Sci.USA, 117, 2020
4PL5
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Crystal structure of murine IRE1 in complex with OICR573 inhibitor
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, 3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol, ADENOSINE-5'-DIPHOSPHATE, ...
著者Sanches, M, Duffy, N, Talukdar, M, Thevakumaran, N, Chiovitti, D, Al-awar, R, Patterson, J.B, Sicheri, F.
登録日2014-05-16
公開日2014-09-03
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (3.4 Å)
主引用文献Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors.
Nat Commun, 5, 2014
6EEB
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BU of 6eeb by Molmil
Calmodulin in complex with malbrancheamide
分子名称: (5aS,12aS,13aS)-8,9-dichloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CALCIUM ION, Calmodulin-1, ...
著者Beyett, T.S, Fraley, A.E, Tesmer, J.J.G.
登録日2018-08-13
公開日2019-08-07
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Perturbation of the interactions of calmodulin with GRK5 using a natural product chemical probe.
Proc.Natl.Acad.Sci.USA, 116, 2019
6DIU
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Crystal structure of HCV NS3/4A protease in complex with P4-3(AJ-74)
分子名称: 1-methylcyclopentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]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-6-yl]carbamate, GLYCEROL, NS3 protease, ...
著者Matthew, A.N, Schiffer, C.A.
登録日2018-05-23
公開日2019-07-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.868 Å)
主引用文献Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope
To Be Published
4QC6
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Crystal structure of aminoglycoside 6'-acetyltransferase-Ie
分子名称: (3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphaheptadecane-17-sulfinic acid 3,5-dioxide (non-preferred name), Bifunctional AAC/APH, FORMIC ACID, ...
著者Smith, C.A, Toth, M, Weiss, T.M, Frase, H, Vakulenko, S.B.
登録日2014-05-09
公開日2014-10-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Structure of the bifunctional aminoglycoside-resistance enzyme AAC(6')-Ie-APH(2'')-Ia revealed by crystallographic and small-angle X-ray scattering analysis.
Acta Crystallogr.,Sect.D, 70, 2014
6DIS
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Crystal structure of HCV NS3/4A protease in complex with P4-1 (AJ-71)
分子名称: 1,1,1-trifluoro-2-methylpropan-2-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]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-6- yl]carbamate, GLYCEROL, ...
著者Matthew, A.N, Schiffer, C.A.
登録日2018-05-23
公開日2019-07-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.921 Å)
主引用文献Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope
To Be Published
4Q53
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Crystal structure of a DUF4783 family protein (BACUNI_04292) from Bacteroides uniformis ATCC 8492 at 1.27 A resolution
分子名称: 1,2-ETHANEDIOL, 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, CHLORIDE ION, ...
著者Joint Center for Structural Genomics (JCSG)
登録日2014-04-15
公開日2014-07-16
最終更新日2023-02-01
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Crystal structure of a hypothetical protein (BACUNI_04292) from Bacteroides uniformis ATCC 8492 at 1.27 A resolution
To be published
6DIR
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Crystal structure of HCV NS3/4A protease in complex with P4-P5-2 (AJ-67)
分子名称: (2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-3-methyl-L-valyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methyl cyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diaz acyclopentadecine-14a(5H)-carboxamide, NS3 protease, SULFATE ION, ...
著者Matthew, A.N, Schiffer, C.A.
登録日2018-05-23
公開日2019-07-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.751 Å)
主引用文献Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope
To Be Published
6DIV
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BU of 6div by Molmil
Crystal structure of HCV NS3/4A D168A protease in complex with P4-P5-2 (AJ-67)
分子名称: (2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-3-methyl-L-valyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methyl cyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diaz acyclopentadecine-14a(5H)-carboxamide, GLYCEROL, NS3 protease, ...
著者Matthew, A.N, Schiffer, C.A.
登録日2018-05-23
公開日2019-07-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope
To Be Published
3VMT
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Crystal structure of Staphylococcus aureus membrane-bound transglycosylase in complex with a Lipid II analog
分子名称: MAGNESIUM ION, Monofunctional glycosyltransferase, [(2R,3R,4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]oxy-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl] [oxidanyl(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy)phosphoryl] hydrogen phosphate
著者Huang, C.Y, Shih, H.W, Lin, L.Y, Tien, Y.W, Cheng, T.J.R, Cheng, W.C, Wong, C.H, Ma, C.
登録日2011-12-15
公開日2012-04-18
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.299 Å)
主引用文献Crystal structure of Staphylococcus aureus transglycosylase in complex with a lipid II analog and elucidation of peptidoglycan synthesis mechanism
Proc.Natl.Acad.Sci.USA, 109, 2012

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件を2024-08-07に公開中

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