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4ZX0
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Human Carbonic Anhydrase II in complex with a glucosyl sulfamate inhibitor
分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION, ...
著者Mahon, B.P, Lomelino, C.L, Pinard, M.A, McKenna, R.
登録日2015-05-19
公開日2015-10-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX using Structure-Activity Relationships of Glucosyl-Based Sulfamates
J. Med. Chem., 58, 2015
4ZWX
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Engineered Carbonic Anhydrase IX mimic in complex with glucosyl sulfamate inhibitor
分子名称: (1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-D-allitol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Mahon, B.P, Lomelino, C.L, Salguero, A.L, McKenna, R.
登録日2015-05-19
公開日2015-10-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.696 Å)
主引用文献Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX Using Structure-Activity Relationships of Glucosyl-Based Sulfamates.
J.Med.Chem., 58, 2015
4MWB
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Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-(3-{[(2,5-dichlorothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea (Chem 1509)
分子名称: 1-(3-{[(2,5-dichlorothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J.
登録日2013-09-24
公開日2014-04-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.313 Å)
主引用文献Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
4MW9
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Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3-ethynylbenzyl)amino]propyl}-3-thiophen-3-ylurea (Chem 1478)
分子名称: 1-{3-[(3-ethynylbenzyl)amino]propyl}-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J.
登録日2013-09-24
公開日2014-04-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
4MVX
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Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea (Chem 1356)
分子名称: 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J.
登録日2013-09-24
公開日2014-04-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
4MWC
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Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea (Chem 1540)
分子名称: 1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J.
登録日2013-09-24
公開日2014-04-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.649 Å)
主引用文献Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
4MW4
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Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(5-chloro-2-hydroxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea (Chem 1473)
分子名称: 1-{3-[(5-chloro-2-hydroxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J.
登録日2013-09-24
公開日2014-04-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
4MVW
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Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea (Chem 1433)
分子名称: 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J.
登録日2013-09-24
公開日2014-04-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.901 Å)
主引用文献Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
4MWE
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BU of 4mwe by Molmil
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea (Chem 1475)
分子名称: 1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J.
登録日2013-09-24
公開日2014-04-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
4MVY
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Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphenyl)urea (Chem 1387)
分子名称: 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphenyl)urea, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J.
登録日2013-09-24
公開日2014-04-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.314 Å)
主引用文献Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
4MW1
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BU of 4mw1 by Molmil
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-thiophen-3-ylurea (Chem 1444)
分子名称: 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J.
登録日2013-09-24
公開日2014-04-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.494 Å)
主引用文献Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
5WG7
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BU of 5wg7 by Molmil
Human Carbonic Anhydrase II complexed with AceK
分子名称: Acesulfame, Carbonic anhydrase 2, GLYCEROL, ...
著者Murray, A.B, Lomelino, C.L, Supuran, C.T, McKenna, R.
登録日2017-07-13
公開日2018-02-07
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献"Seriously Sweet": Acesulfame K Exhibits Selective Inhibition Using Alternative Binding Modes in Carbonic Anhydrase Isoforms.
J. Med. Chem., 61, 2018
5WGP
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Human Carbonic Anhydrase IX-mimic complexed with AceK
分子名称: Acesulfame, Carbonic anhydrase 2, ZINC ION
著者Murray, A.B, Lomelino, C.L, Supuran, C.T, McKenna, R.
登録日2017-07-14
公開日2018-02-07
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献"Seriously Sweet": Acesulfame K Exhibits Selective Inhibition Using Alternative Binding Modes in Carbonic Anhydrase Isoforms.
J. Med. Chem., 61, 2018
6BJ5
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BU of 6bj5 by Molmil
Structure of the Clinically used Myxomaviral Serine Protease Inhibitor 1 (SERP-1)
分子名称: 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Mahon, B.P, Lomelino, C.L, McKenna, R.
登録日2017-11-05
公開日2018-11-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure of the Clinically used Myxomaviral Serine Protease Inhibitor 1 (SERP-1)
To Be Published
1P6D
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BU of 1p6d by Molmil
STRUCTURE OF THE D55N MUTANT OF PHOSPHOLIPASE C FROM BACILLUS CEREUS IN COMPLEX WITH (3S)-3,4,DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE
分子名称: (3S)-3,4-DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE, PHOSPHOLIPASE C, ZINC ION
著者Antikainen, N.M, Monzingo, A.F, Franklin, C.L, Robertus, J.D, Martin, S.F.
登録日2003-04-29
公開日2003-09-30
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Using X-ray crystallography of the Asp55Asn mutant of the phosphatidylcholine-preferring phospholipase C from Bacillus cereus to support the mechanistic role of Asp55 as the general base.
Arch.Biochem.Biophys., 417, 2003
1P5X
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STRUCTURE OF THE D55N MUTANT OF PHOSPHOLIPASE C FROM BACILLUS CEREUS
分子名称: Phospholipase C, ZINC ION
著者Antikainen, N.M, Monzingo, A.F, Franklin, C.L, Robertus, J.D, Martin, S.F.
登録日2003-04-28
公開日2003-09-30
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Using X-ray crystallography of the Asp55Asn mutant of the phosphatidylcholine-preferring phospholipase C from Bacillus cereus to support the mechanistic role of Asp55 as the general base.
Arch.Biochem.Biophys., 417, 2003
1P6E
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BU of 1p6e by Molmil
STRUCTURE OF THE D55N MUTANT OF PHOSPHOLIPASE C FROM BACILLUS CEREUS IN COMPLEX WITH 1,2-DI-N-PENTANOYL-SN-GLYCERO-3-DITHIOPHOSPHOCHOLINE
分子名称: 1,2-DI-N-PENTANOYL-SN-GLYCERO-3-DITHIOPHOSPHOCHOLINE, Phospholipase C, ZINC ION
著者Antikainen, N.M, Monzingo, A.F, Franklin, C.L, Robertus, J.D, Martin, S.F.
登録日2003-04-29
公開日2003-09-30
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Using X-ray crystallography of the Asp55Asn mutant of the phosphatidylcholine-preferring phospholipase C from Bacillus cereus to support the mechanistic role of Asp55 as the general base.
Arch.Biochem.Biophys., 417, 2003
4ITD
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Structures of DNA duplexes containing O6-carboxymethylguanine, a lesion associated with gastrointestinal cancer, reveal a mechanism for inducing transition mutation
分子名称: 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*GP*(C6G)P*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION
著者Zhang, F, Suzuki, K, Tsunoda, M, Wilkinson, O, Millington, C.L, Williams, D.M, Morishita, E.C, Takenaka, A.
登録日2013-01-18
公開日2013-05-08
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Structures of DNA duplexes containing O6-carboxymethylguanine, a lesion associated with gastrointestinal cancer, reveal a mechanism for inducing pyrimidine transition mutations
Nucleic Acids Res., 41, 2013
4IJ0
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BU of 4ij0 by Molmil
Structures of DNA duplexes containing O6-carboxymethylguanine, a lesion associated with gastrointestinal cancer, reveal a mechanism for inducing transition mutation
分子名称: 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*(C6G)P*AP*AP*TP*TP*CP*GP*CP*G)-3'), STRONTIUM ION
著者Zhang, F, Suzuki, K, Tsunoda, M, Wilkinson, O, Millington, C.L, Williams, D.M, Morishita, E.C, Takenaka, A.
登録日2012-12-20
公開日2013-05-08
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Structures of DNA duplexes containing O6-carboxymethylguanine, a lesion associated with gastrointestinal cancer, reveal a mechanism for inducing pyrimidine transition mutations
Nucleic Acids Res., 41, 2013
4O5Y
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O6-carboxymethylguanine in DNA forms a sequence context dependent wobble base pair structure with thymine
分子名称: BARIUM ION, DNA (5'-D(*CP*GP*CP*(C6G)P*AP*AP*TP*TP*TP*GP*CP*G)-3'), POTASSIUM ION
著者Zhang, F, Tsunoda, M, Suzuki, K, Kikuchi, Y, Wilkinson, O, Millington, C.L, Margison, G.P, Williams, D.M, Takenaka, A.
登録日2013-12-20
公開日2014-07-02
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献O(6)-Carboxymethylguanine in DNA forms a sequence context-dependent wobble base-pair structure with thymine
Acta Crystallogr.,Sect.D, 70, 2014
1RDP
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Cholera Toxin B-Pentamer Complexed With Bivalent Nitrophenol-Galactoside Ligand BV3
分子名称: 1,3-BIS-([[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBU TENYL]-AMINO-ETHYL]-AMINO-CARBONYLOXY)-2-AMINO-PROPANE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, TRIETHYLENE GLYCOL, ...
著者Pickens, J.C, Mitchell, D.D, Liu, J, Tan, X, Zhang, Z, Verlinde, C.L, Hol, W.G, Fan, E.
登録日2003-11-05
公開日2004-10-26
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Nonspanning bivalent ligands as improved surface receptor binding inhibitors of the cholera toxin B pentamer.
Chem.Biol., 11, 2004
4O5X
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O6-carboxymethylguanine in DNA forms a sequence context dependent wobble base pair structure with thymine.
分子名称: 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*(C6G)P*AP*AP*TP*TP*TP*GP*CP*G)-3'), MAGNESIUM ION
著者Zhang, F, Tsunoda, M, Suzuki, K, Kikuchi, Y, Wilkinson, O, Millington, C.L, Margison, G.P, Williams, D.M, Takenaka, A.
登録日2013-12-20
公開日2014-07-02
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献O(6)-Carboxymethylguanine in DNA forms a sequence context-dependent wobble base-pair structure with thymine
Acta Crystallogr.,Sect.D, 70, 2014
4O5W
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BU of 4o5w by Molmil
O6-carboxymethylguanine in DNA forms a sequence context dependent wobble base pair structure with thymine
分子名称: 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*(C6G)P*AP*AP*TP*TP*TP*GP*CP*G)-3'), MAGNESIUM ION, ...
著者Zhang, F, Tsunoda, M, Suzuki, K, Kikuchi, Y, Wilkinson, O, Millington, C.L, Margison, G.P, Williams, D.M, Takenaka, A.
登録日2013-12-20
公開日2014-07-02
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献O(6)-Carboxymethylguanine in DNA forms a sequence context-dependent wobble base-pair structure with thymine
Acta Crystallogr.,Sect.D, 70, 2014
4O5Z
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O6-carboxymethylguanine in DNA forms a sequence context dependent wobble base pair structure with thymine
分子名称: BARIUM ION, DNA (5'-D(*CP*GP*CP*(C6G)P*AP*AP*TP*TP*TP*GP*CP*G)-3'), SODIUM ION
著者Zhang, F, Tsunoda, M, Suzuki, K, Kikuchi, Y, Wilkinson, O, Millington, C.L, Margison, G.P, Williams, D.M, Takenaka, A.
登録日2013-12-20
公開日2014-07-02
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献O(6)-Carboxymethylguanine in DNA forms a sequence context-dependent wobble base-pair structure with thymine
Acta Crystallogr.,Sect.D, 70, 2014
1RF2
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Cholera Toxin B-Pentamer Complexed With Bivalent Nitrophenol-Galactoside Ligand BV4
分子名称: 1,3-BIS-([3-[3-[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBUTENYL]-AMINO-PROPOXY-ETHOXY-ETHOXY]-PROPYL-]AMINO-CARBONYLOXY)-2-AMINO-PROPANE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, TRIETHYLENE GLYCOL, ...
著者Pickens, J.C, Mitchell, D.D, Liu, J, Tan, X, Zhang, Z, Verlinde, C.L, Hol, W.G, Fan, E.
登録日2003-11-07
公開日2004-10-26
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Nonspanning bivalent ligands as improved surface receptor binding inhibitors of the cholera toxin B pentamer.
Chem.Biol., 11, 2004

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