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3SFK
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BU of 3sfk by Molmil
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM267
分子名称: 2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ...
著者Deng, X, Phillips, M.
登録日2011-06-13
公開日2011-07-06
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Structure-Guided Lead Optimization of Triazolopyrimidine-Ring Substituents Identifies Potent Plasmodium falciparum Dihydroorotate Dehydrogenase Inhibitors with Clinical Candidate Potential.
J.Med.Chem., 54, 2011
5V42
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BU of 5v42 by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM3
分子名称: Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 5-hydroxy-2-phenyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxylate
著者Aggarwal, A, Sacchettini, J.C.
登録日2017-03-08
公開日2017-07-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.987 Å)
主引用文献Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V3Y
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BU of 5v3y by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM16
分子名称: 2-(4-hydroxyphenyl)-~{N}-methyl-5-oxidanyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide, Polyketide synthase Pks13 (Termination polyketide synthase), SULFATE ION
著者Aggarwal, A, Sacchettini, J.C.
登録日2017-03-08
公開日2017-07-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V3W
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BU of 5v3w by Molmil
Crystal Structure of the Apo form of Thioesterase domain of Mtb Pks13
分子名称: (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol, Polyketide synthase Pks13 (Termination polyketide synthase)
著者Aggarwal, A, Sacchettini, J.C.
登録日2017-03-08
公開日2017-07-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.723 Å)
主引用文献Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V3X
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BU of 5v3x by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM1
分子名称: Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
著者Aggarwal, A, Sacchettini, J.C.
登録日2017-03-08
公開日2017-07-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.936 Å)
主引用文献Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V40
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BU of 5v40 by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM6
分子名称: Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
著者Aggarwal, A, Sacchettini, J.C.
登録日2017-03-08
公開日2017-07-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.991 Å)
主引用文献Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5L8J
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BU of 5l8j by Molmil
Aurora-A kinase domain in complex with vNAR-D01 S93R
分子名称: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ...
著者Burgess, S.G, Bayliss, R.
登録日2016-06-08
公開日2016-07-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Allosteric inhibition of Aurora-A kinase by a synthetic vNAR domain.
Open Biology, 6, 2016
5L8L
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BU of 5l8l by Molmil
Aurora-A kinase domain in complex with vNAR-D01 (crystal form 1)
分子名称: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ...
著者Burgess, S.G, Bayliss, R.
登録日2016-06-08
公開日2016-07-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Allosteric inhibition of Aurora-A kinase by a synthetic vNAR domain.
Open Biology, 6, 2016
5L8K
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BU of 5l8k by Molmil
Aurora-A kinase domain in complex with vNAR-D01 (crystal form 2)
分子名称: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ...
著者Burgess, S.G, Bayliss, R.
登録日2016-06-08
公開日2016-07-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Allosteric inhibition of Aurora-A kinase by a synthetic vNAR domain.
Open Biology, 6, 2016
7OW1
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BU of 7ow1 by Molmil
Crystal Structure of TAP01 in complex with amyloid beta peptide
分子名称: Amyloid-beta precursor protein, CITRATE ANION, TAP01 family antibody heavy chain, ...
著者Hall, G, Cowan, R, Carr, M.D.
登録日2021-06-16
公開日2022-06-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Discovery of a novel pseudo beta-hairpin structure of N-truncated amyloid-beta for use as a vaccine against Alzheimer's disease.
Mol Psychiatry, 27, 2022
7OXN
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BU of 7oxn by Molmil
Crystal Structure of TAP01 in complex with cyclised amyloid beta peptide
分子名称: 1,2-ETHANEDIOL, Amyloid-beta precursor protein, TAP01 family antibody heavy chain, ...
著者Hall, G, Cowan, R, Carr, M.D.
登録日2021-06-22
公開日2022-06-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of a novel pseudo beta-hairpin structure of N-truncated amyloid-beta for use as a vaccine against Alzheimer's disease.
Mol Psychiatry, 27, 2022
4ORI
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BU of 4ori by Molmil
Rat dihydroorotate dehydrogenase bound with DSM338 (N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine)
分子名称: Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ...
著者Deng, X, Phillips, M.A.
登録日2014-02-11
公開日2014-06-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Fluorine Modulates Species Selectivity in the Triazolopyrimidine Class of Plasmodium falciparum Dihydroorotate Dehydrogenase Inhibitors.
J.Med.Chem., 57, 2014
4OQV
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BU of 4oqv by Molmil
High resolution crystal structure of human dihydroorotate dehydrogenase bound with DSM338 (N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine)
分子名称: ACETIC ACID, Dihydroorotate dehydrogenase (quinone), mitochondrial, ...
著者Deng, X, Phillips, M.A.
登録日2014-02-10
公開日2014-06-04
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.23 Å)
主引用文献Fluorine Modulates Species Selectivity in the Triazolopyrimidine Class of Plasmodium falciparum Dihydroorotate Dehydrogenase Inhibitors.
J.Med.Chem., 57, 2014
4ORM
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BU of 4orm by Molmil
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM338 (N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine)
分子名称: Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ...
著者Deng, X, Phillips, M.A.
登録日2014-02-11
公開日2014-06-04
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Fluorine Modulates Species Selectivity in the Triazolopyrimidine Class of Plasmodium falciparum Dihydroorotate Dehydrogenase Inhibitors.
J.Med.Chem., 57, 2014
8B3K
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BU of 8b3k by Molmil
Crystal structure of human Plexin-B1 (20-535) in the unbound state
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, Plexin-B1
著者Cowan, R, Hall, G, Carr, M.
登録日2022-09-16
公開日2023-05-03
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.685 Å)
主引用文献Nanobody inhibitors of Plexin-B1 identify allostery in plexin-semaphorin interactions and signaling.
J.Biol.Chem., 299, 2023
5FB8
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BU of 5fb8 by Molmil
Structure of Interleukin-16 bound to the 14.1 antibody
分子名称: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Anti-IL-16 antibody 14.1 Fab domain Heavy Chain, ...
著者Hall, G, Cowan, R, Bayliss, R, Carr, M.
登録日2015-12-14
公開日2016-06-08
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Structure of a Potential Therapeutic Antibody Bound to Interleukin-16 (IL-16): MECHANISTIC INSIGHTS AND NEW THERAPEUTIC OPPORTUNITIES.
J.Biol.Chem., 291, 2016
4GAY
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BU of 4gay by Molmil
Structure of the broadly neutralizing antibody AP33
分子名称: NEUTRALIZING ANTIBODY AP33 HEAVY CHAIN, NEUTRALIZING ANTIBODY AP33 LIGHT CHAIN, TRIETHYLENE GLYCOL
著者Potter, J.A, Owsianka, A, Jeffery, N, Matthews, D, Keck, Z, Lau, P, Foung, S.K.H, Taylor, G.L, Patel, A.H.
登録日2012-07-26
公開日2012-10-10
最終更新日2012-11-21
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Toward a Hepatitis C Virus Vaccine: the Structural Basis of Hepatitis C Virus Neutralization by AP33, a Broadly Neutralizing Antibody.
J.Virol., 86, 2012
4GAG
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BU of 4gag by Molmil
Structure of the broadly neutralizing antibody AP33 in complex with its HCV epitope (E2 residues 412-423)
分子名称: GLYCEROL, Genome polyprotein, NEUTRALIZING ANTIBODY AP33 HEAVY CHAIN, ...
著者Potter, J.A, Owsianka, A, Angus, A.G.N, Jeffery, N, Matthews, D, Keck, Z, Lau, P, Foung, S.K.H, Taylor, G.L, Patel, A.H.
登録日2012-07-25
公開日2012-10-10
最終更新日2019-12-25
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Toward a Hepatitis C Virus Vaccine: the Structural Basis of Hepatitis C Virus Neutralization by AP33, a Broadly Neutralizing Antibody.
J.Virol., 86, 2012
8BF4
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BU of 8bf4 by Molmil
Crystal structure of Mouse Plexin-B1 (20-535) in complex with VHH15 and VHH14
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
著者Cowan, R, Hall, G, Carr, M.
登録日2022-10-24
公開日2023-05-03
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Nanobody inhibitors of Plexin-B1 identify allostery in plexin-semaphorin interactions and signaling.
J.Biol.Chem., 299, 2023
8BB7
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BU of 8bb7 by Molmil
Crystal structure of Mouse Plexin-B1 (20-535) in complex with VHH15
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Plexin-B1, VHH15 Nanobody
著者Cowan, R, Hall, G, Carr, M.
登録日2022-10-12
公開日2023-05-03
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Nanobody inhibitors of Plexin-B1 identify allostery in plexin-semaphorin interactions and signaling.
J.Biol.Chem., 299, 2023
5CJ6
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BU of 5cj6 by Molmil
Crystal Structure of a Selective Androgen Receptor Modulator Bound to the Ligand Binding Domain of the Human Androgen Receptor
分子名称: 2-chloro-4-{[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino}-3-methylbenzonitrile, Androgen receptor, small peptide
著者Luz, J.G, Saeed, A, Wang, Y.
登録日2015-07-14
公開日2016-01-06
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献2-Chloro-4-[[(1R,2R)-2-hydroxy-2-methyl-cyclopentyl]amino]-3-methyl-benzonitrile: A Transdermal Selective Androgen Receptor Modulator (SARM) for Muscle Atrophy.
J.Med.Chem., 59, 2016
5DEL
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BU of 5del by Molmil
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM59
分子名称: Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ...
著者Phillips, M, Deng, X.
登録日2015-08-25
公開日2015-10-07
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The X-ray structure of Plasmodium falciparum dihydroorotate dehydrogenase bound to a potent and selective N-phenylbenzamide inhibitor reveals novel binding-site interactions.
Acta Crystallogr.,Sect.F, 71, 2015
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