7Z98
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![BU of 7z98 by Molmil](/molmil-images/mine/7z98) | Crystal structure of F191M variant Variovorax paradoxus indole monooxygenase (VpIndA1) in complex with methyl phenyl sulfide | 分子名称: | (methylsulfanyl)benzene, 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, ... | 著者 | Kratky, J, Weisse, R, Strater, N. | 登録日 | 2022-03-20 | 公開日 | 2023-02-22 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | Structural and Mechanistic Studies on Substrate and Stereoselectivity of the Indole Monooxygenase VpIndA1: New Avenues for Biocatalytic Epoxidations and Sulfoxidations. Angew.Chem.Int.Ed.Engl., 62, 2023
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7ZCA
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![BU of 7zca by Molmil](/molmil-images/mine/7zca) | Crystal structure of the F191M/F201A variant of Variovorax paradoxus indole monooxygenase (VpIndA1) in complex with benzyl phenyl sulfoxide | 分子名称: | ACETATE ION, FLAVIN-ADENINE DINUCLEOTIDE, Putative dehydrogenase/oxygenase subunit (Flavoprotein), ... | 著者 | Kratky, J, Weisse, R, Strater, N. | 登録日 | 2022-03-26 | 公開日 | 2023-02-22 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | 主引用文献 | Structural and Mechanistic Studies on Substrate and Stereoselectivity of the Indole Monooxygenase VpIndA1: New Avenues for Biocatalytic Epoxidations and Sulfoxidations. Angew.Chem.Int.Ed.Engl., 62, 2023
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7Z99
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4C59
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![BU of 4c59 by Molmil](/molmil-images/mine/4c59) | Structure of GAK kinase in complex with nanobody (NbGAK_4) | 分子名称: | (2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4-DIHYDROXYBUTYL]OXIME}, Cyclin-G-associated kinase, NANOBODY | 著者 | Chaikuad, A, Keates, T, Allerston, C.K, Gileadi, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Muller-Knapp, S. | 登録日 | 2013-09-10 | 公開日 | 2013-10-09 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Structure of cyclin G-associated kinase (GAK) trapped in different conformations using nanobodies. Biochem. J., 459, 2014
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7YXB
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![BU of 7yxb by Molmil](/molmil-images/mine/7yxb) | MHC-II dynamics are maintained in HLA-DR allotypes to ensure catalyzed peptide exchange | 分子名称: | 1,2-ETHANEDIOL, CITRATE ANION, CLIP peptide, ... | 著者 | Roske, Y, Abualrous, E.T, Freund, C. | 登録日 | 2022-02-15 | 公開日 | 2023-02-22 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.095 Å) | 主引用文献 | MHC-II dynamics are maintained in HLA-DR allotypes to ensure catalyzed peptide exchange. Nat.Chem.Biol., 19, 2023
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7Z0Q
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![BU of 7z0q by Molmil](/molmil-images/mine/7z0q) | MHC-II dynamics are maintained in HLA-DR allotypes to ensure catalyzed peptide exchange | 分子名称: | 1,2-ETHANEDIOL, CLIP peptide, HLA class II histocompatibility antigen, ... | 著者 | Roske, Y, Abualrous, E.T, Freund, C. | 登録日 | 2022-02-23 | 公開日 | 2023-03-08 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | MHC-II dynamics are maintained in HLA-DR allotypes to ensure catalyzed peptide exchange. Nat.Chem.Biol., 19, 2023
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7YTB
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![BU of 7ytb by Molmil](/molmil-images/mine/7ytb) | Crystal structure of Kin4B8 | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Kin4B8, RETINAL | 著者 | Murakoshi, S, Chazan, A, Shihoya, W, Beja, O, Nureki, O. | 登録日 | 2022-08-14 | 公開日 | 2023-03-15 | 最終更新日 | 2023-03-29 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Phototrophy by antenna-containing rhodopsin pumps in aquatic environments. Nature, 615, 2023
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2CF9
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![BU of 2cf9 by Molmil](/molmil-images/mine/2cf9) | Complex of recombinant human thrombin with an inhibitor | 分子名称: | 4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN IIIA, ... | 著者 | Schweizer, E, Hoffmann-Roeder, A, Olsen, J.A, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F. | 登録日 | 2006-02-17 | 公開日 | 2006-06-14 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors. Org.Biomol.Chem., 4, 2006
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7Z6I
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![BU of 7z6i by Molmil](/molmil-images/mine/7z6i) | Crystal structure of p38alpha C162S in complex with SB20358 and CAS 2094667-81-7 (behind catalytic site; Y35 in), P 21 21 21 | 分子名称: | 4-[4-(4-fluorophenyl)-2-[4-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]-1~{H}-imidazol-5-yl]pyridine, Mitogen-activated protein kinase 14, N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)benzenesulfonamide | 著者 | Baginski, B, Pous, J, Gonzalez, L, Macias, M.J, Nebreda, A.R. | 登録日 | 2022-03-11 | 公開日 | 2023-06-14 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Characterization of p38 alpha autophosphorylation inhibitors that target the non-canonical activation pathway. Nat Commun, 14, 2023
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7Z9T
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![BU of 7z9t by Molmil](/molmil-images/mine/7z9t) | Crystal structure of p38alpha C162S in complex with ATPgS and CAS 2094667-81-7 (in catalytic site, Y35 out), P 1 21 1 | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Mitogen-activated protein kinase 14, N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)benzenesulfonamide | 著者 | Baginski, B, Pous, J, Gonzalez, L, Macias, M.J, Nebreda, A.R. | 登録日 | 2022-03-21 | 公開日 | 2023-06-14 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Characterization of p38 alpha autophosphorylation inhibitors that target the non-canonical activation pathway. Nat Commun, 14, 2023
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2DUZ
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![BU of 2duz by Molmil](/molmil-images/mine/2duz) | Human Aldose Reductase complexed with inhibitor zopolrestat after 3 days soaking (3days_soaked_2) | 分子名称: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Steuber, H, Heine, A, Klebe, G. | 登録日 | 2006-07-27 | 公開日 | 2006-10-03 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions J.Mol.Biol., 363, 2006
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2UZE
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![BU of 2uze by Molmil](/molmil-images/mine/2uze) | Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor | 分子名称: | 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2 | 著者 | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | 登録日 | 2007-04-27 | 公開日 | 2007-06-26 | 最終更新日 | 2019-04-03 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Discovery of a Potent Cdk2 Inhibitor with a Novel Binding Mode, Using Virtual Screening and Initial, Structure-Guided Lead Scoping. Bioorg.Med.Chem.Lett., 17, 2007
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7ZKC
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![BU of 7zkc by Molmil](/molmil-images/mine/7zkc) | Catalytic domain of UDP-Glucose Glycoprotein Glucosyltransferase from Chaetomium thermophilum (apo form) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, UDP-glucose-glycoprotein glucosyltransferase-like protein | 著者 | Roversi, P, Zitzmann, N, Bayo, Y, Le Cornu, J.D. | 登録日 | 2022-04-12 | 公開日 | 2022-04-20 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.769 Å) | 主引用文献 | A quinolin-8-ol sub-millimolar inhibitor of UGGT, the ER glycoprotein folding quality control checkpoint. Iscience, 26, 2023
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4DK8
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![BU of 4dk8 by Molmil](/molmil-images/mine/4dk8) | Crystal structure of LXR ligand binding domain in complex with partial agonist 5 | 分子名称: | ACETATE ION, CALCIUM ION, N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfonamide, ... | 著者 | Piper, D.E, Kopecky, D.J, Xu, H. | 登録日 | 2012-02-03 | 公開日 | 2012-03-21 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Discovery of a new binding mode for a series of liver X receptor agonists. Bioorg.Med.Chem.Lett., 22, 2012
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7ZLU
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![BU of 7zlu by Molmil](/molmil-images/mine/7zlu) | Catalytic domain of UDP-Glucose Glycoprotein Glucosyltransferase from Chaetomium thermophilum in complex with UDP-2-deoxy-2-fluoro-D-glucose | 分子名称: | 1,3-PROPANDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | 著者 | Roversi, P, Zitzmann, N, Bayo, Y, Ibba, R. | 登録日 | 2022-04-15 | 公開日 | 2022-06-22 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.049 Å) | 主引用文献 | A quinolin-8-ol sub-millimolar inhibitor of UGGT, the ER glycoprotein folding quality control checkpoint. Iscience, 26, 2023
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2CF8
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![BU of 2cf8 by Molmil](/molmil-images/mine/2cf8) | Complex of recombinant human thrombin with an inhibitor | 分子名称: | 4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- ISOPROPYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- 4- YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN IIIA, ... | 著者 | Schweizer, E, Hoffmann-Roeder, A, Olsen, J.A, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F. | 登録日 | 2006-02-17 | 公開日 | 2006-06-14 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors. Org.Biomol.Chem., 4, 2006
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2VCS
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![BU of 2vcs by Molmil](/molmil-images/mine/2vcs) | Structure of isoniazid (INH) bound to cytosolic soybean ascorbate peroxidase mutant H42A | 分子名称: | 4-(DIAZENYLCARBONYL)PYRIDINE, ASCORBATE PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Metcalfe, C.L, Macdonald, I.K, Brown, K.A, Raven, E.L, Moody, P.C.E. | 登録日 | 2007-09-26 | 公開日 | 2007-12-04 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | 主引用文献 | The Tuberculosis Prodrug Isoniazid Bound to Activating Peroxidases. J.Biol.Chem., 283, 2008
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8A5J
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![BU of 8a5j by Molmil](/molmil-images/mine/8a5j) | Crystal structure of Human STE20-like kinase 1, MST1 in complex with compound XMU-MP-1 | 分子名称: | 4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide, Serine/threonine-protein kinase 4 37kDa subunit | 著者 | Nawrotek, A, Vuillard, L, Miallau, L. | 登録日 | 2022-06-15 | 公開日 | 2022-07-13 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.123 Å) | 主引用文献 | Crystal structure of the Kelch domain of human Keap1in complex with ligand S217879 To Be Published
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8A66
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![BU of 8a66 by Molmil](/molmil-images/mine/8a66) | Crystal structure of MST2 in complex with XMU-MP-1 | 分子名称: | 4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide, SODIUM ION, Serine/threonine-protein kinase 3 36kDa subunit | 著者 | Nawrotek, A, Vuillard, L, Miallau, L, Weber, C. | 登録日 | 2022-06-16 | 公開日 | 2022-07-20 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.901 Å) | 主引用文献 | Crystal structure of the Kelch domain of human Keap1in complex with ligand S217879 To Be Published
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2WEK
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![BU of 2wek by Molmil](/molmil-images/mine/2wek) | Crystal structure of the human MGC45594 gene product in complex with diclofenac | 分子名称: | 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID, CHLORIDE ION, GLYCEROL, ... | 著者 | Shafqat, N, Yue, W.W, Ugochukwu, E, Niesen, F, Smee, C, Arrowsmith, C, Weigelt, J, Edwards, A, Bountra, C, Oppermann, U. | 登録日 | 2009-03-31 | 公開日 | 2009-12-15 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Crystal Structure of the Human Mgc45594 Gene Product in Complex with Diclofenac To be Published
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7ZRA
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![BU of 7zra by Molmil](/molmil-images/mine/7zra) | Crystal structure of E.coli LexA in complex with nanobody NbSOS1(Nb14497) | 分子名称: | 1,2-ETHANEDIOL, LexA repressor, Nanobody NbSOS1 (Nb14497) | 著者 | Maso, L, Vascon, F, Chinellato, M, Pardon, E, Steyaert, J, Angelini, A, Tondi, D, Cendron, L. | 登録日 | 2022-05-04 | 公開日 | 2022-10-26 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Nanobodies targeting LexA autocleavage disclose a novel suppression strategy of SOS-response pathway. Structure, 30, 2022
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7ZOA
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![BU of 7zoa by Molmil](/molmil-images/mine/7zoa) | cryo-EM structure of CGT ABC transporter in presence of CBG substrate | 分子名称: | Beta-(1-->2)glucan export ATP-binding/permease protein NdvA, Cyclooctadecakis-(1-2)-(beta-D-glucopyranose) | 著者 | Jaroslaw, S, Dong, C.N, Frank, L, Na, W, Renato, Z, Seunho, J, Henning, S, Christoph, D. | 登録日 | 2022-04-24 | 公開日 | 2022-12-07 | 最終更新日 | 2023-03-01 | 実験手法 | ELECTRON MICROSCOPY (4 Å) | 主引用文献 | Mechanism of cyclic beta-glucan export by ABC transporter Cgt of Brucella. Nat.Struct.Mol.Biol., 29, 2022
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7ZO8
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![BU of 7zo8 by Molmil](/molmil-images/mine/7zo8) | cryo-EM structure of CGT ABC transporter in nanodisc apo state | 分子名称: | Beta-(1-->2)glucan export ATP-binding/permease protein NdvA, DIUNDECYL PHOSPHATIDYL CHOLINE | 著者 | Jaroslaw, S, Dong, C.N, Frank, L, Na, W, Renato, Z, Seunho, J, Henning, S, Christoph, D. | 登録日 | 2022-04-24 | 公開日 | 2022-12-07 | 最終更新日 | 2023-03-01 | 実験手法 | ELECTRON MICROSCOPY (3.6 Å) | 主引用文献 | Mechanism of cyclic beta-glucan export by ABC transporter Cgt of Brucella. Nat.Struct.Mol.Biol., 29, 2022
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7ZO9
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![BU of 7zo9 by Molmil](/molmil-images/mine/7zo9) | cryo-EM structure of CGT ABC transporter in vanadate trapped state | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Beta-(1-->2)glucan export ATP-binding/permease protein NdvA, VANADATE ION | 著者 | Jaroslaw, S, Dong, C.N, Frank, L, Na, W, Renato, Z, Seunho, J, Henning, S, Christoph, D. | 登録日 | 2022-04-24 | 公開日 | 2022-12-07 | 最終更新日 | 2023-03-01 | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | 主引用文献 | Mechanism of cyclic beta-glucan export by ABC transporter Cgt of Brucella. Nat.Struct.Mol.Biol., 29, 2022
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7ZNU
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![BU of 7znu by Molmil](/molmil-images/mine/7znu) | cryo-EM structure of CGT ABC transporter in detergent micelle | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Beta-(1-->2)glucan export ATP-binding/permease protein NdvA, VANADATE ION | 著者 | Jaroslaw, S, Dong, C.N, Frank, L, Na, W, Renato, Z, Seunho, J, Henning, S, Christoph, D. | 登録日 | 2022-04-22 | 公開日 | 2022-12-07 | 最終更新日 | 2023-03-01 | 実験手法 | ELECTRON MICROSCOPY (4 Å) | 主引用文献 | Mechanism of cyclic beta-glucan export by ABC transporter Cgt of Brucella. Nat.Struct.Mol.Biol., 29, 2022
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