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5F72
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BU of 5f72 by Molmil
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
6OOY
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BU of 6ooy by Molmil
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
6OP0
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BU of 6op0 by Molmil
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
6OOZ
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BU of 6ooz by Molmil
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
7KP8
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BU of 7kp8 by Molmil
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
7KPB
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BU of 7kpb by Molmil
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
5UIG
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BU of 5uig by Molmil
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
7KP9
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BU of 7kp9 by Molmil
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
4L7D
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BU of 4l7d by Molmil
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
4L7C
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BU of 4l7c by Molmil
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
4L7B
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BU of 4l7b by Molmil
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
7KP7
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BU of 7kp7 by Molmil
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
7KPA
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BU of 7kpa by Molmil
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
5FUO
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BU of 5fuo by Molmil
Extending the half-life of a Fab fragment through generation of a humanised anti-Human Serum Albumin (HSA) Fv domain: an investigation into the correlation between affinity and serum half-life
Descriptor: FAB HEAVY CHAIN, FAB LIGHT CHAIN, SERUM ALBUMIN
Authors:Adams, R, Ceska, T.
Deposit date:2016-01-28
Release date:2016-06-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.6 Å)
Cite:Extending the Half-Life of a Fab Fragment Through Generation of a Humanized Anti-Human Serum Albumin Fv Domain: An Investigation Into the Correlation between Affinity and Serum Half-Life.
Mabs, 8, 2016
5FUZ
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BU of 5fuz by Molmil
Extending the half-life of a Fab fragment through generation of a humanised anti-Human Serum Albumin (HSA) Fv domain: an investigation into the correlation between affinity and serum half-life
Descriptor: 645 FAB, HEAVY CHAIN, LIGHT CHAIN
Authors:Adams, R, Ceska, T.
Deposit date:2016-02-01
Release date:2016-06-29
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Extending the Half-Life of a Fab Fragment Through Generation of a Humanized Anti-Human Serum Albumin Fv Domain: An Investigation Into the Correlation between Affinity and Serum Half-Life.
Mabs, 8, 2016
7JOZ
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BU of 7joz by Molmil
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
5G64
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BU of 5g64 by Molmil
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
6TCP
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BU of 6tcp by Molmil
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
6TCR
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BU of 6tcr by Molmil
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
6TCO
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BU of 6tco by Molmil
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
6TCM
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BU of 6tcm by Molmil
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
6TCS
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BU of 6tcs by Molmil
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
6TCN
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BU of 6tcn by Molmil
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
6TCQ
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BU of 6tcq by Molmil
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
4DG6
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BU of 4dg6 by Molmil
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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