6OOY
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![BU of 6ooy by Molmil](/molmil-images/mine/6ooy) | Asymmetric hTNF-alpha | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, Tumor necrosis factor, {1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}methanol | Authors: | Arakaki, T.L, Edwards, T.E, Ceska, T. | Deposit date: | 2019-04-23 | Release date: | 2019-12-25 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer. Nat Commun, 10, 2019
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6OP0
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![BU of 6op0 by Molmil](/molmil-images/mine/6op0) | Asymmetric hTNF-alpha | Descriptor: | (R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol, Tumor necrosis factor | Authors: | Arakaki, T.L, Edwards, T.E, Fairman, J.W, Davies, D.R, Foley, A, Ceska, T. | Deposit date: | 2019-04-23 | Release date: | 2019-12-25 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer. Nat Commun, 10, 2019
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6OOZ
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![BU of 6ooz by Molmil](/molmil-images/mine/6ooz) | Asymmetric hTNF-alpha | Descriptor: | (S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol, CHLORIDE ION, Tumor necrosis factor | Authors: | Arakaki, T.L, Edwards, T.E, Fox III, D, Lecomte, F, Ceska, T. | Deposit date: | 2019-04-23 | Release date: | 2019-12-25 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer. Nat Commun, 10, 2019
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4L7B
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![BU of 4l7b by Molmil](/molmil-images/mine/4l7b) | Structure of keap1 kelch domain with (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid | Descriptor: | (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Jnoff, E, Brookfield, F, Albrecht, C, Barker, J.J, Barker, O, Beaumont, E, Bromidge, S, Brooks, M, Ceska, T, Courade, J.P, Crabbe, T, Duclos, S, Fryatt, T, Jigorel, E, Kwong, J, Sands, Z, Smith, M.A. | Deposit date: | 2013-06-13 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex. Chemmedchem, 9, 2014
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4L7C
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![BU of 4l7c by Molmil](/molmil-images/mine/4l7c) | Structure of keap1 kelch domain with 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione | Descriptor: | 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione, ACETATE ION, Kelch-like ECH-associated protein 1 | Authors: | Jnoff, E, Brookfield, F, Albrecht, C, Barker, J.J, Barker, O, Beaumont, E, Bromidge, S, Brooks, M, Ceska, T, Courade, J.P, Crabbe, T, Duclos, S, Fryatt, T, Jigorel, E, Kwong, J, Sands, Z, Smith, M.A. | Deposit date: | 2013-06-13 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex. Chemmedchem, 9, 2014
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4L7D
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![BU of 4l7d by Molmil](/molmil-images/mine/4l7d) | Structure of keap1 kelch domain with (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid | Descriptor: | (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1 | Authors: | Jnoff, E, Brookfield, F, Albrecht, C, Barker, J.J, Barker, O, Beaumont, E, Bromidge, S, Brooks, M, Ceska, T, Courade, J.P, Crabbe, T, Duclos, S, Fryatt, T, Jigorel, E, Kwong, J, Sands, Z, Smith, M.A. | Deposit date: | 2013-06-13 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex. Chemmedchem, 9, 2014
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5F72
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![BU of 5f72 by Molmil](/molmil-images/mine/5f72) | De novo design and crystallographic validation of antibodies targeting a pre-selected epitope | Descriptor: | Kelch-like ECH-associated protein 1, Single chain Fv from a Fab | Authors: | Liu, X, Taylor, R.D, Griffin, L, Coker, S, Adams, R, Ceska, T, Shi, J, Lawson, A.D.G, Baker, T. | Deposit date: | 2015-12-07 | Release date: | 2016-12-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | De novo design and crystallographic validation of antibodies targeting a pre-selected epitope To Be Published
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5FUO
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![BU of 5fuo by Molmil](/molmil-images/mine/5fuo) | |
5FUZ
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![BU of 5fuz by Molmil](/molmil-images/mine/5fuz) | |
5UIG
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![BU of 5uig by Molmil](/molmil-images/mine/5uig) | Crystal structure of adenosine A2A receptor bound to a novel triazole-carboximidamide antagonist | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | Authors: | Sun, B, Bachhawat, P, Ling-Hon Chu, M, Ceska, T, Sands, Z, Lebon, F, Kobilka, T.S, Kobilka, B. | Deposit date: | 2017-01-13 | Release date: | 2017-02-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Crystal structure of the adenosine A2A receptor bound to an antagonist reveals a potential allosteric pocket. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7KP7
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![BU of 7kp7 by Molmil](/molmil-images/mine/7kp7) | asymmetric mTNF-alpha hTNFR1 complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SULFATE ION, Tumor necrosis factor, ... | Authors: | Arakaki, T.L, Fox III, D, Edwards, T.E, Foley, A, Ceska, T. | Deposit date: | 2020-11-10 | Release date: | 2021-01-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structural insights into the disruption of TNF-TNFR1 signalling by small molecules stabilising a distorted TNF. Nat Commun, 12, 2021
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7KPA
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![BU of 7kpa by Molmil](/molmil-images/mine/7kpa) | asymmetric hTNF-alpha | Descriptor: | 5-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl}-1H-benzimidazol-6-yl)pyridin-2(1H)-one, Tumor necrosis factor | Authors: | Fox III, D, Lukacs, C.M, Ceska, T. | Deposit date: | 2020-11-10 | Release date: | 2021-01-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A conformation-selective monoclonal antibody against a small molecule-stabilised signalling-deficient form of TNF. Nat Commun, 12, 2021
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7KPB
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![BU of 7kpb by Molmil](/molmil-images/mine/7kpb) | Human TNF-alpha TNFR1 complex bound to conformationally selective antibody | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl}-1H-benzimidazol-6-yl)pyridin-2(1H)-one, Fab1974 - Heavy Chain, ... | Authors: | Fox III, D, Conrady, D.G, Lowe, M, Ceska, T. | Deposit date: | 2020-11-10 | Release date: | 2021-01-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A conformation-selective monoclonal antibody against a small molecule-stabilised signalling-deficient form of TNF Nat Commun, 12, 2021
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7KP9
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![BU of 7kp9 by Molmil](/molmil-images/mine/7kp9) | asymmetric hTNF-alpha | Descriptor: | 1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-benzimidazole, Tumor necrosis factor | Authors: | Arakaki, T.L, Abendroth, J, Fairman, J.W, Foley, A, Ceska, T. | Deposit date: | 2020-11-10 | Release date: | 2021-01-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural insights into the disruption of TNF-TNFR1 signalling by small molecules stabilising a distorted TNF. Nat Commun, 12, 2021
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7KP8
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![BU of 7kp8 by Molmil](/molmil-images/mine/7kp8) | asymmetric mTNF-alpha hTNFR1 complex | Descriptor: | 1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-benzimidazole, Tumor necrosis factor, Tumor necrosis factor receptor superfamily member 1A | Authors: | Arakaki, T.L, Fox III, D, Edwards, T.E, Foley, A, Ceska, T. | Deposit date: | 2020-11-10 | Release date: | 2021-01-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Structural insights into the disruption of TNF-TNFR1 signalling by small molecules stabilising a distorted TNF. Nat Commun, 12, 2021
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5G64
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![BU of 5g64 by Molmil](/molmil-images/mine/5g64) | The complex between human IgE-Fc and two anti-IgE Fab fragments | Descriptor: | FAB FRAGMENT, IG EPSILON CHAIN C REGION, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Davies, A.M, Allan, E.G, Keeble, A.H, Delgado, J, Cossins, B.P, Mitropoulou, A.N, Pang, M.O.Y, Ceska, T, Beavil, A.J, Craggs, G, Westwood, M, Henry, A.J, McDonnell, J.M, Sutton, B.J. | Deposit date: | 2016-06-14 | Release date: | 2017-05-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.715 Å) | Cite: | Allosteric mechanism of action of the therapeutic anti-IgE antibody omalizumab. J. Biol. Chem., 292, 2017
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7JOZ
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![BU of 7joz by Molmil](/molmil-images/mine/7joz) | Crystal structure of dopamine D1 receptor in complex with G protein and a non-catechol agonist | Descriptor: | 6-{4-[(furo[3,2-c]pyridin-4-yl)oxy]-2-methylphenyl}-1,5-dimethylpyrimidine-2,4(1H,3H)-dione, Endolysin,D(1A) dopamine receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Sun, B, Feng, D, Chu, M.L, Fish, I, Kelm, S, Lebon, F, Lovera, S, Valade, A, Wood, M, Ceska, T, Kobilka, T.S, Sands, Z, Kobilka, B.K. | Deposit date: | 2020-08-07 | Release date: | 2021-04-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Crystal structure of dopamine D1 receptor in complex with G protein and a non-catechol agonist. Nat Commun, 12, 2021
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6TCP
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![BU of 6tcp by Molmil](/molmil-images/mine/6tcp) | Crystal structure of the omalizumab Fab Leu158Pro light chain mutant - crystal form II | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Omalizumab Fab Leu158Pro light chain mutant, ... | Authors: | Mitropoulou, A.N, Ceska, T, Beavil, A.J, Henry, A.J, McDonnell, J.M, Sutton, B.J, Davies, A.M. | Deposit date: | 2019-11-06 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Engineering the Fab fragment of the anti-IgE omalizumab to prevent Fab crystallization and permit IgE-Fc complex crystallization. Acta Crystallogr.,Sect.F, 76, 2020
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6TCR
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![BU of 6tcr by Molmil](/molmil-images/mine/6tcr) | Crystal structure of the omalizumab Fab Ser81Arg, Gln83Arg and Leu158Pro light chain mutant | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Omalizumab Fab Ser81Arg, ... | Authors: | Mitropoulou, A.N, Ceska, T, Beavil, A.J, Henry, A.J, McDonnell, J.M, Sutton, B.J, Davies, A.M. | Deposit date: | 2019-11-06 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Engineering the Fab fragment of the anti-IgE omalizumab to prevent Fab crystallization and permit IgE-Fc complex crystallization. Acta Crystallogr.,Sect.F, 76, 2020
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6TCO
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![BU of 6tco by Molmil](/molmil-images/mine/6tco) | Crystal structure of the omalizumab Fab Leu158Pro light chain mutant - crystal form I | Descriptor: | 1,2-ETHANEDIOL, Omalizumab Fab Leu158Pro light chain mutant, SULFATE ION | Authors: | Mitropoulou, A.N, Ceska, T, Beavil, A.J, Henry, A.J, McDonnell, J.M, Sutton, B.J, Davies, A.M. | Deposit date: | 2019-11-06 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Engineering the Fab fragment of the anti-IgE omalizumab to prevent Fab crystallization and permit IgE-Fc complex crystallization. Acta Crystallogr.,Sect.F, 76, 2020
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6TCM
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![BU of 6tcm by Molmil](/molmil-images/mine/6tcm) | Crystal structure of the omalizumab Fab - crystal form I | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCEROL, Omalizumab Fab, ... | Authors: | Mitropoulou, A.N, Ceska, T, Beavil, A.J, Henry, A.J, McDonnell, J.M, Sutton, B.J, Davies, A.M. | Deposit date: | 2019-11-06 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Engineering the Fab fragment of the anti-IgE omalizumab to prevent Fab crystallization and permit IgE-Fc complex crystallization. Acta Crystallogr.,Sect.F, 76, 2020
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6TCS
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![BU of 6tcs by Molmil](/molmil-images/mine/6tcs) | Crystal structure of the omalizumab scFv | Descriptor: | DI(HYDROXYETHYL)ETHER, Omalizumab scFv | Authors: | Mitropoulou, A.N, Ceska, T, Beavil, A.J, Henry, A.J, McDonnell, J.M, Sutton, B.J, Davies, A.M. | Deposit date: | 2019-11-06 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Engineering the Fab fragment of the anti-IgE omalizumab to prevent Fab crystallization and permit IgE-Fc complex crystallization. Acta Crystallogr.,Sect.F, 76, 2020
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6TCQ
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![BU of 6tcq by Molmil](/molmil-images/mine/6tcq) | Crystal structure of the omalizumab Fab Ser81Arg and Gln83Arg light chain mutant | Descriptor: | GLYCEROL, Omalizumab Fab Ser81Arg and Gln83Arg light chain mutant | Authors: | Mitropoulou, A.N, Ceska, T, Beavil, A.J, Henry, A.J, McDonnell, J.M, Sutton, B.J, Davies, A.M. | Deposit date: | 2019-11-06 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Engineering the Fab fragment of the anti-IgE omalizumab to prevent Fab crystallization and permit IgE-Fc complex crystallization. Acta Crystallogr.,Sect.F, 76, 2020
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6TCN
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![BU of 6tcn by Molmil](/molmil-images/mine/6tcn) | Crystal structure of the omalizumab Fab - crystal form II | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, ... | Authors: | Mitropoulou, A.N, Ceska, T, Beavil, A.J, Henry, A.J, McDonnell, J.M, Sutton, B.J, Davies, A.M. | Deposit date: | 2019-11-06 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Engineering the Fab fragment of the anti-IgE omalizumab to prevent Fab crystallization and permit IgE-Fc complex crystallization. Acta Crystallogr.,Sect.F, 76, 2020
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4DG6
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![BU of 4dg6 by Molmil](/molmil-images/mine/4dg6) | Crystal structure of domains 1 and 2 of LRP6 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Low-density lipoprotein receptor-related protein 6, PHOSPHATE ION | Authors: | Ceska, T.A, Doyle, C, Slocombe, P. | Deposit date: | 2012-01-25 | Release date: | 2012-06-13 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Characterization of the interaction of sclerostin with the LRP family of Wnt co-receptors To be Published
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