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7YEM
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BU of 7yem by Molmil
TR-SFX MmCPDII-DNA complex: 200 us time-point collected in SACLA. Includes 200 us, dark, and extrapolated structure factors
分子名称: CPD photolesion containing DNA after repair, Deoxyribodipyrimidine photo-lyase, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Maestre-Reyna, M, Wang, P.-H, Nango, E, Hosokawa, Y, Saft, M, Furrer, A, Yang, C.-H, Ngura Putu, E.P.G, Wu, W.-J, Emmerich, H.-J, Engilberge, S, Caramello, N, Wranik, M, Glover, H.L, Franz-Badur, S, Wu, H.-Y, Lee, C.-C, Huang, W.-C, Huang, K.-F, Chang, Y.-K, Liao, J.-H, Weng, J.-H, Gad, W, Chang, C.-W, Pang, A.H, Gashi, D, Beale, E, Ozerov, D, Milne, C, Cirelli, C, Bacellar, C, Sugahara, M, Owada, S, Joti, Y, Yamashita, A, Tanaka, R, Tanaka, T, Luo, F.J, Tono, K, Kiontke, S, Spadaccini, R, Royant, A, Yamamoto, J, Iwata, S, Standfuss, J, Essen, L.-O, Bessho, Y, Tsai, M.-D.
登録日2022-07-06
公開日2023-11-22
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Visualizing the DNA repair process by a photolyase at atomic resolution.
Science, 382, 2023
5Y5M
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SFX structure of cytochrome P450nor: a complete dark data without pump laser (resting state)
分子名称: NADP nitrous oxide-forming nitric oxide reductase, PROTOPORPHYRIN IX CONTAINING FE
著者Tosha, T, Nomura, T, Nishida, T, Saeki, N, Okubayashi, K, Yamagiwa, R, Sugahara, M, Nakane, T, Yamashita, K, Hirata, K, Ueno, G, Kimura, T, Hisano, T, Muramoto, K, Sawai, H, Takeda, H, Mizohata, E, Yamashita, A, Kanematsu, Y, Takano, Y, Nango, E, Tanaka, R, Nureki, O, Ikemoto, Y, Murakami, H, Owada, S, Tono, K, Yabashi, M, Yamamoto, M, Ago, H, Iwata, S, Sugimoto, H, Shiro, Y, Kubo, M.
登録日2017-08-09
公開日2018-08-08
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Capturing an initial intermediate during the P450nor enzymatic reaction using time-resolved XFEL crystallography and caged-substrate.
Nat Commun, 8, 2017
5Y5L
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Time-resolved SFX structure of cytochrome P450nor: dark-2 data in the absence of NADH (resting state)
分子名称: NADP nitrous oxide-forming nitric oxide reductase, PROTOPORPHYRIN IX CONTAINING FE
著者Tosha, T, Nomura, T, Nishida, T, Saeki, N, Okubayashi, K, Yamagiwa, R, Sugahara, M, Nakane, T, Yamashita, K, Hirata, K, Ueno, G, Kimura, T, Hisano, T, Muramoto, K, Sawai, H, Takeda, H, Mizohata, E, Yamashita, A, Kanematsu, Y, Takano, Y, Nango, E, Tanaka, R, Nureki, O, Ikemoto, Y, Murakami, H, Owada, S, Tono, K, Yabashi, M, Yamamoto, M, Ago, H, Iwata, S, Sugimoto, H, Shiro, Y, Kubo, M.
登録日2017-08-09
公開日2017-12-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Capturing an initial intermediate during the P450nor enzymatic reaction using time-resolved XFEL crystallography and caged-substrate.
Nat Commun, 8, 2017
5Y5H
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SF-ROX structure of cytochrome P450nor (NO-bound state) determined at SACLA
分子名称: GLYCEROL, NADP nitrous oxide-forming nitric oxide reductase, NITRIC OXIDE, ...
著者Tosha, T, Nomura, T, Nishida, T, Yamagiwa, R, Yamashita, K, Hirata, K, Ueno, G, Kimura, T, Hisano, T, Muramoto, K, Sawai, H, Takeda, H, Yamashita, A, Murakami, H, Owada, S, Tono, K, Yabashi, M, Yamamoto, M, Ago, H, Sugimoto, H, Shiro, Y, Kubo, M.
登録日2017-08-09
公開日2017-12-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Capturing an initial intermediate during the P450nor enzymatic reaction using time-resolved XFEL crystallography and caged-substrate.
Nat Commun, 8, 2017
5Y5I
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Time-resolved SFX structure of cytochrome P450nor: 20 ms after photo-irradiation of caged NO in the presence of NADH (NO-bound state), light data
分子名称: GLYCEROL, NADP nitrous oxide-forming nitric oxide reductase, NITRIC OXIDE, ...
著者Tosha, T, Nomura, T, Nishida, T, Saeki, N, Okubayashi, K, Yamagiwa, R, Sugahara, M, Nakane, T, Yamashita, K, Hirata, K, Ueno, G, Kimura, T, Hisano, T, Muramoto, K, Sawai, H, Takeda, H, Mizohata, E, Yamashita, A, Kanematsu, Y, Takano, Y, Nango, E, Tanaka, R, Nureki, O, Ikemoto, Y, Murakami, H, Owada, S, Tono, K, Yabashi, M, Yamamoto, M, Ago, H, Iwata, S, Sugimoto, H, Shiro, Y, Kubo, M.
登録日2017-08-09
公開日2017-12-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Capturing an initial intermediate during the P450nor enzymatic reaction using time-resolved XFEL crystallography and caged-substrate.
Nat Commun, 8, 2017
6PCW
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BU of 6pcw by Molmil
Human PIM1 bound to benzothiophene inhibitor 213
分子名称: 4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide, GLYCEROL, Peptide, ...
著者Godoi, P.H.C, Santiago, A.S, Fala, A.M, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC)
登録日2019-06-18
公開日2019-07-24
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献PIM1 bound to benzothiophene inhibitor
To Be Published
5Y5J
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BU of 5y5j by Molmil
Time-resolved SFX structure of cytochrome P450nor: dark-2 data in the presence of NADH (resting state)
分子名称: GLYCEROL, NADP nitrous oxide-forming nitric oxide reductase, PROTOPORPHYRIN IX CONTAINING FE
著者Tosha, T, Nomura, T, Nishida, T, Saeki, N, Okubayashi, K, Yamagiwa, R, Sugahara, M, Nakane, T, Yamashita, K, Hirata, K, Ueno, G, Kimura, T, Hisano, T, Muramoto, K, Sawai, H, Takeda, H, Mizohata, E, Yamashita, A, Kanematsu, Y, Takano, Y, Nango, E, Tanaka, R, Nureki, O, Ikemoto, Y, Murakami, H, Owada, S, Tono, K, Yabashi, M, Yamamoto, M, Ago, H, Iwata, S, Sugimoto, H, Shiro, Y, Kubo, M.
登録日2017-08-09
公開日2017-12-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Capturing an initial intermediate during the P450nor enzymatic reaction using time-resolved XFEL crystallography and caged-substrate.
Nat Commun, 8, 2017
6PK6
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Human PRPF4B bound to benzothiophene inhibitor 329
分子名称: 4-(5-{[(2-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide, SULFATE ION, Serine/threonine-protein kinase PRP4 homolog
著者Godoi, P.H.C, Santiago, A.S, Fala, A.M, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC)
登録日2019-06-28
公開日2019-08-28
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献to be published
To Be Published
5Y5K
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BU of 5y5k by Molmil
Time-resolved SFX structure of cytochrome P450nor : 20 ms after photo-irradiation of caged NO in the absence of NADH (NO-bound state), light data
分子名称: NADP nitrous oxide-forming nitric oxide reductase, NITRIC OXIDE, PROTOPORPHYRIN IX CONTAINING FE
著者Tosha, T, Nomura, T, Nishida, T, Saeki, N, Okubayashi, K, Yamagiwa, R, Sugahara, M, Nakane, T, Yamashita, K, Hirata, K, Ueno, G, Kimura, T, Hisano, T, Muramoto, K, Sawai, H, Takeda, H, Mizohata, E, Yamashita, A, Kanematsu, Y, Takano, Y, Nango, E, Tanaka, R, Nureki, O, Ikemoto, Y, Murakami, H, Owada, S, Tono, K, Yabashi, M, Yamamoto, M, Ago, H, Iwata, S, Sugimoto, H, Shiro, Y, Kubo, M.
登録日2017-08-09
公開日2017-12-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Capturing an initial intermediate during the P450nor enzymatic reaction using time-resolved XFEL crystallography and caged-substrate.
Nat Commun, 8, 2017
6PDN
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BU of 6pdn by Molmil
Human PIM1 bound to benzothiophene inhibitor 292
分子名称: 4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxylic acid, GLYCEROL, Serine/threonine-protein kinase pim-1, ...
著者Godoi, P.H.C, Santiago, A.S, Fala, A.M, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC)
登録日2019-06-19
公開日2019-07-24
最終更新日2020-01-01
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Human PIM1
To Be Published
6PDO
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BU of 6pdo by Molmil
Human PIM1 bound to benzothiophene inhibitor 354
分子名称: 4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxamide, Peptide, Serine/threonine-protein kinase pim-1
著者Godoi, P.H.C, Santiago, A.S, Fala, A.M, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC)
登録日2019-06-19
公開日2019-07-24
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Human PIM1
To Be Published
4FCP
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BU of 4fcp by Molmil
Targetting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo [2,3-d] pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization
分子名称: Heat shock protein HSP 90-alpha, N,N-dimethyl-7H-purin-6-amine
著者Davies, N.G.M, Browne, H, Davies, B, Foloppe, N, Geoffrey, S, Gibbons, B, Hart, T, Drysdale, M, Mansell, H, Massey, A, Matassova, N, Moore, J.D, Murray, J, Pratt, R, Ray, S, Roughley, S.D, Jensen, M.R, Schoepfer, J, Scriven, K, Simmonite, H, Stokes, S, Surgenor, A, Webb, P, Wright, L, Brough, P.
登録日2012-05-25
公開日2012-10-24
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
6PJJ
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BU of 6pjj by Molmil
Human PRPF4B bound to benzothiophene inhibitor 224
分子名称: 1,2-ETHANEDIOL, 4-(5-{[(3-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide, PHOSPHATE ION, ...
著者Godoi, P.H.C, Santiago, A.S, Fala, A.M, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC)
登録日2019-06-28
公開日2019-08-28
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献to be published
To Be Published
6PDI
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BU of 6pdi by Molmil
Human PIM1 bound to benzothiophene inhibitor 224
分子名称: 1,2-ETHANEDIOL, 4-(5-{[(3-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide, GLYCEROL, ...
著者Godoi, P.H.C, Fala, A.M, Santiago, A.S, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC)
登録日2019-06-19
公開日2019-07-24
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Human PIM1
To Be Published
6PDP
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BU of 6pdp by Molmil
Human PIM1 bound to benzothiophene inhibitor 379
分子名称: 5-[2-(acetylamino)-1-benzothiophen-4-yl]-N-cyclopropylthiophene-2-carboxamide, Peptide, SULFATE ION, ...
著者Godoi, P.H.C, Sriranganadane, D, Santiago, A.S, Fala, A.M, Ramos, P.Z, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC)
登録日2019-06-19
公開日2019-07-24
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Human PIM1
To Be Published
3ZI8
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BU of 3zi8 by Molmil
Structure of the R17A mutant of the Ralstonia soleanacerum lectin at 1.5 Angstrom in complex with L-fucose
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, MAGNESIUM ION, PUTATIVE FUCOSE-BINDING LECTIN PROTEIN, ...
著者Arnaud, J, Audfray, A, Claudinon, J, Trondle, K, Trosvalet, M, Thomas, A, Varrot, A, Romer, W, Imberty, A.
登録日2013-01-07
公開日2013-07-31
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Reduction of Lectin Valency Drastically Changes Glycolipid Dynamics in Membranes, But not Surface Avidity.
Acs Chem.Biol., 8, 2013
4GUY
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BU of 4guy by Molmil
Human MMP12 catalytic domain in complex with*N*-Hydroxy-2-(2-(4-methoxyphenyl)ethylsulfonamido)acetamide
分子名称: CALCIUM ION, Macrophage metalloelastase, N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glycinamide, ...
著者Calderone, V, Fragai, M, Luchinat, C, Massaro, A, Mordini, A, Mori, M.
登録日2012-08-30
公開日2012-09-19
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Contribution of free energy of solvation to ligand affinity in new potent MMPs inhibitors.
To be Published
4GAF
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BU of 4gaf by Molmil
Crystal structure of EBI-005, a chimera of human IL-1beta and IL-1Ra, bound to human Interleukin-1 receptor type 1
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, EBI-005, Interleukin-1 receptor type 1, ...
著者Hou, J, Townson, S.A, Kovalchin, J.T, Masci, A, Kiner, O, Shu, Y, King, B, Thomas, C, Garcia, K.C, Furfine, E.S, Barnes, T.M.
登録日2012-07-25
公開日2013-02-20
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Design of a superior cytokine antagonist for topical ophthalmic use.
Proc.Natl.Acad.Sci.USA, 110, 2013
4GAI
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BU of 4gai by Molmil
Crystal structure of EBI-005, a chimera of human IL-1beta and IL-1Ra
分子名称: EBI-005
著者Hou, J, Townson, S.A, Kovalchin, J.T, Masci, A, Kiner, O, Shu, Y, King, B, Thomas, C, Garcia, K.C, Furfine, E.S, Barnes, T.M.
登録日2012-07-25
公開日2013-02-20
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Design of a superior cytokine antagonist for topical ophthalmic use.
Proc.Natl.Acad.Sci.USA, 110, 2013
2Q1Q
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BU of 2q1q by Molmil
Carbonic anhydrase inhibitors. Interaction of the antiepileptic drug sulthiame with twelve mammalian isoforms: kinetic and X-Ray crystallographic studies
分子名称: Carbonic anhydrase 2, MERCURY (II) ION, SULTHIAME, ...
著者Temperini, C, Innocenti, A, Mastrolorenzo, A, Scozzafava, A, Supuran, C.T.
登録日2007-05-25
公開日2007-09-11
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Carbonic anhydrase inhibitors. Interaction of the antiepileptic drug sulthiame with twelve mammalian isoforms: Kinetic and X-ray crystallographic studies.
Bioorg.Med.Chem.Lett., 17, 2007
4A6W
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BU of 4a6w by Molmil
X-ray structures of oxazole hydroxamate EcMetAp-Mn complexes
分子名称: 5-(2-chlorophenyl)-N-hydroxy-1,3-oxazole-2-carboxamide, MANGANESE (II) ION, METHIONINE AMINOPEPTIDASE
著者Huguet, F, Melet, A, AlvesdeSousa, R, Lieutaud, A, Chevalier, J, Deschamps, P, Tomas, A, Leulliot, N, Pages, J.M, Artaud, I.
登録日2011-11-09
公開日2012-06-13
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Hydroxamic Acids as Potent Inhibitors of Fe(II) and Mn(II) E. Coli Methionine Aminopeptidase: Biological Activities and X-Ray Structures of Oxazole Hydroxamate-Ecmetap-Mn Complexes.
Chemmedchem, 7, 2012
4A6V
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BU of 4a6v by Molmil
X-ray structures of oxazole hydroxamate EcMetAp-Mn complexes
分子名称: CARBONATE ION, MANGANESE (II) ION, METHIONINE AMINOPEPTIDASE, ...
著者Huguet, F, Melet, A, AlvesdeSousa, R, Lieutaud, A, Chevalier, J, Deschamps, P, Tomas, A, Leulliot, N, Pages, J.M, Artaud, I.
登録日2011-11-09
公開日2012-06-13
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Hydroxamic Acids as Potent Inhibitors of Fe(II) and Mn(II) E. Coli Methionine Aminopeptidase: Biological Activities and X-Ray Structures of Oxazole Hydroxamate-Ecmetap-Mn Complexes.
Chemmedchem, 7, 2012
6VC1
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BU of 6vc1 by Molmil
Octreotide oxalate
分子名称: OXALATE ION, Octreotide
著者Spiliopoulou, M, Karavassili, F, Triandafillidis, D, Valmas, A, Kosinas, C, Fili, S, Barlos, K, Barlos, K.K, Morin, M, Reinle-Schmitt, M, Gozzo, F, Margiolaki, I.
登録日2019-12-20
公開日2020-12-23
最終更新日2021-05-19
実験手法POWDER DIFFRACTION
主引用文献New perspectives in macromolecular powder diffraction using single-photon-counting strip detectors: high-resolution structure of the pharmaceutical peptide octreotide.
Acta Crystallogr.,Sect.A, 77, 2021
6VXR
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BU of 6vxr by Molmil
Structure of Maternal embryonic leucine zipper kinase bound to LDSM276
分子名称: (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, 1,2-ETHANEDIOL, Maternal embryonic leucine zipper kinase
著者Counago, R.M, Takarada, J.E, dos Reis, C.V, Gama, F.H, Azevedo, H, Mascarello, A, Guimaraes, C.R, Structural Genomics Consortium (SGC)
登録日2020-02-24
公開日2020-07-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure of Maternal embryonic leucine zipper kinase bound to LDSM276
To Be Published
6N48
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Structure of beta2 adrenergic receptor bound to BI167107, Nanobody 6B9, and a positive allosteric modulator
分子名称: (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, 8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one, Camelid Antibody Fragment, ...
著者Liu, X, Masoudi, A, Kahsai, A.W, Huang, L.Y, Pani, B, Hirata, K, Ahn, S, Lefkowitz, R.J, Kobilka, B.K.
登録日2018-11-17
公開日2019-06-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Mechanism of beta2AR regulation by an intracellular positive allosteric modulator.
Science, 364, 2019

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