Author results

5NDZ
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CRYSTAL STRUCTURE OF A THERMOSTABILISED HUMAN PROTEASE-ACTIVATED RECEPTOR-2 (PAR2) IN COMPLEX WITH AZ3451 AT 3.6 ANGSTROM RESOLUTION
Descriptor:Lysozyme,Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, 2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide, SODIUM ION
Authors:Cheng, R.K.Y., Fiez-Vandal, C., Schlenker, O., Edman, K., Aggeler, B., Brown, D.G., Brown, G., Cooke, R.M., Dumelin, C.E., Dore, A.S., Geschwindner, S., Grebner, C., Hermansson, N.-O., Jazayeri, A., Johansson, P., Leong, L., Prihandoko, R., Rappas, M., Soutter, H., Snijder, A., Sundstrom, L., Tehan, B., Thornton, P., Troast, D., Wiggin, G., Zhukov, A., Marshall, F.H., Dekker, N.
Deposit date:2017-03-09
Release date:2017-05-03
Last modified:2017-05-17
Method:X-RAY DIFFRACTION (3.6 Å)
Cite:Structural insight into allosteric modulation of protease-activated receptor 2.
Nature, 545, 2017
5NJ6
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CRYSTAL STRUCTURE OF A THERMOSTABILISED HUMAN PROTEASE-ACTIVATED RECEPTOR-2 (PAR2) IN TERNARY COMPLEX WITH FAB3949 AND AZ7188 AT 4.0 ANGSTROM RESOLUTION
Descriptor:Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, Fab3949 H, Fab3949 L
Authors:Cheng, R.K.Y., Fiez-Vandal, C., Schlenker, O., Edman, K., Aggeler, B., Brown, D.G., Brown, G., Cooke, R.M., Dumelin, C.E., Dore, A.S., Geschwindner, S., Grebner, C., Hermansson, N.-O., Jazayeri, A., Johansson, P., Leong, L., Prihandoko, R., Rappas, M., Soutter, H., Snijder, A., Sundstrom, L., Tehan, B., Thornton, P., Troast, D., Wiggin, G., Zhukov, A., Marshall, F.H., Dekker, N.
Deposit date:2017-03-28
Release date:2017-05-03
Last modified:2017-05-17
Method:X-RAY DIFFRACTION (4 Å)
Cite:Structural insight into allosteric modulation of protease-activated receptor 2.
Nature, 545, 2017
5NLX
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A2A ADENOSINE RECEPTOR ROOM-TEMPERATURE STRUCTURE DETERMINED BY SERIAL MILLISECOND CRYSTALLOGRAPHY
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, OLEIC ACID, SODIUM ION, ...
Authors:Weinert, T., Cheng, R., James, D., Gashi, D., Nogly, P., Jaeger, K., Dore, A.S., Geng, T., Cooke, R., Hennig, M., Standfuss, J.
Deposit date:2017-04-05
Release date:2017-09-27
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons.
Nat Commun, 8, 2017
5NM2
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A2A ADENOSINE RECEPTOR CRYO STRUCTURE
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, SODIUM ION, 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, ...
Authors:Weinert, T., Cheng, R., James, D., Gashi, D., Nogly, P., Jaeger, K., Dore, A.S., Geng, T., Cooke, R., Hennig, M., Standfuss, J.
Deposit date:2017-04-05
Release date:2017-09-27
Method:X-RAY DIFFRACTION (1.948 Å)
Cite:Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons.
Nat Commun, 8, 2017
5NX2
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CRYSTAL STRUCTURE OF THERMOSTABILISED FULL-LENGTH GLP-1R IN COMPLEX WITH A TRUNCATED PEPTIDE AGONIST AT 3.7 A RESOLUTION
Descriptor:Glucagon-like peptide 1 receptor, truncated peptide agonist, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Rappas, M., Jazayeri, A., Brown, A.J.H., Kean, J., Errey, J.C., Robertson, N., Fiez-Vandal, C., Andrews, S.P., Congreve, M., Bortolato, A., Mason, J.S., Baig, A.H., Teobald, I., Dore, A.S., Weir, M., Cooke, R.M., Marshall, F.H.
Deposit date:2017-05-09
Release date:2017-06-14
Method:X-RAY DIFFRACTION (3.7 Å)
Cite:Crystal structure of the GLP-1 receptor bound to a peptide agonist.
Nature, 546, 2017
5O9H
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CRYSTAL STRUCTURE OF THERMOSTABILISED HUMAN C5A ANAPHYLATOXIN CHEMOTACTIC RECEPTOR 1 (C5AR) IN COMPLEX WITH NDT9513727
Descriptor:C5a anaphylatoxin chemotactic receptor 1, 1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmethyl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine, L(+)-TARTARIC ACID, ...
Authors:Robertson, N., Rappas, M., Dore, A.S., Brown, J., Bottegoni, G., Koglin, M., Cansfield, J., Jazayeri, A., Cooke, R.M., Marshall, F.H.
Deposit date:2017-06-19
Release date:2018-01-10
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure of the complement C5a receptor bound to the extra-helical antagonist NDT9513727.
Nature, 553, 2018
5OLG
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STRUCTURE OF THE A2A-STAR2-BRIL562-ZM241385 COMPLEX AT 1.86A OBTAINED FROM IN MESO SOAKING EXPERIMENTS.
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, CHOLESTEROL, ...
Authors:Rucktooa, P., Cheng, R.K.Y., Segala, E., Geng, T., Errey, J.C., Brown, G.A., Cooke, R., Marshall, F.H., Dore, A.S.
Deposit date:2017-07-27
Release date:2018-01-17
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
5OLH
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STRUCTURE OF THE A2A-STAR2-BRIL562-VIPADENANT COMPLEX AT 2.6A OBTAINED FROM IN MESO SOAKING EXPERIMENTS.
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, 3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine, OLEIC ACID, ...
Authors:Rucktooa, P., Cheng, R.K.Y., Segala, E., Geng, T., Errey, J.C., Brown, G.A., Cooke, R., Marshall, F.H., Dore, A.S.
Deposit date:2017-07-27
Release date:2018-01-17
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
5OLO
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STRUCTURE OF THE A2A-STAR2-BRIL562-TOZADENANT COMPLEX AT 3.1A OBTAINED FROM IN MESO SOAKING EXPERIMENTS.
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide, CHOLESTEROL, ...
Authors:Rucktooa, P., Cheng, R.K.Y., Segala, E., Geng, T., Errey, J.C., Brown, G.A., Cooke, R., Marshall, F.H., Dore, A.S.
Deposit date:2017-07-28
Release date:2018-01-17
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
5OLV
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STRUCTURE OF THE A2A-STAR2-BRIL562-LUAA47070 COMPLEX AT 2.0A OBTAINED FROM IN MESO SOAKING EXPERIMENTS.
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, 4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide, SODIUM ION, ...
Authors:Rucktooa, P., Cheng, R.K.Y., Segala, E., Geng, T., Errey, J.C., Brown, G.A., Cooke, R., Marshall, F.H., Dore, A.S.
Deposit date:2017-07-28
Release date:2018-01-17
Method:X-RAY DIFFRACTION (1.998 Å)
Cite:Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
5OLZ
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STRUCTURE OF THE A2A-STAR2-BRIL562-COMPOUND 4E COMPLEX AT 1.9A OBTAINED FROM BESPOKE CO-CRYSTALLISATION EXPERIMENTS.
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol, CHOLESTEROL, ...
Authors:Rucktooa, P., Cheng, R.K.Y., Segala, E., Geng, T., Errey, J.C., Brown, G.A., Cooke, R., Marshall, F.H., Dore, A.S.
Deposit date:2017-07-28
Release date:2018-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
5OM1
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STRUCTURE OF THE A2A-STAR2-BRIL562-COMPOUND 4E COMPLEX AT 2.1A OBTAINED FROM IN MESO SOAKING EXPERIMENTS (1 HOUR SOAK).
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol, SODIUM ION, ...
Authors:Rucktooa, P., Cheng, R.K.Y., Segala, E., Geng, T., Errey, J.C., Brown, G.A., Cooke, R., Marshall, F.H., Dore, A.S.
Deposit date:2017-07-28
Release date:2018-01-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
5OM4
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STRUCTURE OF THE A2A-STAR2-BRIL562-COMPOUND 4E COMPLEX AT 1.86A OBTAINED FROM IN MESO SOAKING EXPERIMENTS (24 HOUR SOAK).
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol, SODIUM ION, ...
Authors:Rucktooa, P., Cheng, R.K.Y., Segala, E., Geng, T., Errey, J.C., Brown, G.A., Cooke, R., Marshall, F.H., Dore, A.S.
Deposit date:2017-07-28
Release date:2018-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
6FFH
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CRYSTAL STRUCTURE OF MGLUR5 IN COMPLEX WITH FENOBAM AT 2.65 A
Descriptor:Metabotropic glutamate receptor 5,Endolysin, OLEIC ACID, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors:Christopher, J.A., Orgovan, Z., Congreve, M., Dore, A.S., Errey, J.C., Marshall, F.H., Mason, J.S., Okrasa, K., Rucktooa, P., Serrano-Vega, M.J., Ferenczy, G.G., Keseru, G.M.
Deposit date:2018-01-08
Release date:2018-03-07
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X-ray Structures.
J. Med. Chem., 2018
6FFI
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CRYSTAL STRUCTURE OF MGLUR5 IN COMPLEX WITH MMPEP AT 2.2 A
Descriptor:Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, OLEIC ACID, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors:Christopher, J.A., Orgovan, Z., Congreve, M., Dore, A.S., Errey, J.C., Marshall, F.H., Mason, J.S., Okrasa, K., Rucktooa, P., Serrano-Vega, M.J., Ferenczy, G.G., Keseru, G.M.
Deposit date:2018-01-08
Release date:2018-03-07
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X-ray Structures.
J. Med. Chem., 2018
6FJ3
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HIGH RESOLUTION CRYSTAL STRUCTURE OF PARATHYROID HORMONE 1 RECEPTOR IN COMPLEX WITH A PEPTIDE AGONIST.
Descriptor:Parathyroid hormone/parathyroid hormone-related peptide receptor,Parathyroid hormone/parathyroid hormone-related peptide receptor,GlgA glycogen synthase,Parathyroid hormone/parathyroid hormone-related peptide receptor, Parathyroid hormone, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Ehrenmann, J., Schoppe, J., Klenk, C., Rappas, M., Kummer, L., Dore, A.S., Pluckthun, A.
Deposit date:2018-01-19
Release date:2018-11-21
Last modified:2018-12-19
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:High-resolution crystal structure of parathyroid hormone 1 receptor in complex with a peptide agonist.
Nat. Struct. Mol. Biol., 25, 2018
6H7J
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ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND AGONIST ISOPRENALINE AND NANOBODY NB80
Descriptor:Thioredoxin 1, Beta-1 adrenergic receptor, Camelid antibody fragment Nb80, ...
Authors:Warne, T., Edwards, P.C., Dore, A.S., Leslie, A.G.W., Tate, c.g.
Deposit date:2018-07-31
Release date:2018-10-17
Last modified:2018-10-24
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Molecular basis for high affinity agonist binding in GPCRs
Biorxiv, 2018
6H7L
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ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND PARTIAL AGONIST DOBUTAMINE AND NANOBODY NB6B9
Descriptor:Thioredoxin 1, Beta-1 adrenergic receptor, Camelid antibody fragment Nb6B9, ...
Authors:Warne, T., Edwards, P.C., Dore, A.S., Leslie, A.G.W., Tate, C.G.
Deposit date:2018-07-31
Release date:2018-10-17
Last modified:2018-10-24
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Molecular basis for high affinity agonist binding in GPCRs
Biorxiv, 2018
6H7M
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ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND PARTIAL AGONIST SALBUTAMOL AND NANOBODY NB6B9
Descriptor:Thioredoxin 1, Beta-1 adrenergic receptor, Camelid antibody fragment Nb6B9, ...
Authors:Warne, T., Edwards, P.C., Dore, A.S., Leslie, A.G.W., Tate, C.G.
Deposit date:2018-07-31
Release date:2018-10-17
Last modified:2018-10-24
Method:X-RAY DIFFRACTION (2.76 Å)
Cite:Molecular basis for high affinity agonist binding in GPCRs
Biorxiv, 2018
6H7N
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ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND PARTIAL AGONIST XAMOTEROL AND NANOBODY NB6B9
Descriptor:Thioredoxin 1, Beta-1 adrenergic receptor, Camelid antibody fragment Nb6B9, ...
Authors:Warne, T., Edwards, P.C., Dore, A.S., Leslie, A.G.W., Tate, C.G.
Deposit date:2018-07-31
Release date:2018-10-17
Last modified:2018-10-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Molecular basis for high affinity agonist binding in GPCRs
Biorxiv, 2018
6H7O
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ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND WEAK PARTIAL AGONIST CYANOPINDOLOL AND NANOBODY NB6B9
Descriptor:Thioredoxin 1, Beta-1 adrenergic receptor, Camelid antibody fragment Nb6B9, ...
Authors:Warne, T., Edwards, P.C., Dore, A.S., Leslie, A.G.W., Tate, C.G.
Deposit date:2018-07-31
Release date:2018-10-17
Last modified:2018-10-24
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Molecular basis for high affinity agonist binding in GPCRs
Biorxiv, 2018
6HLL
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CRYSTAL STRUCTURE OF THE NEUROKININ 1 RECEPTOR IN COMPLEX WITH THE SMALL MOLECULE ANTAGONIST CP-99,994
Descriptor:Substance-P receptor,GlgA glycogen synthase,Substance-P receptor, (2~{S},3~{S})-~{N}-[(2-methoxyphenyl)methyl]-2-phenyl-piperidin-3-amine
Authors:Schoppe, J., Ehrenmann, J., Klenk, C., Rucktooa, P., Schutz, M., Dore, A.S., Pluckthun, A.
Deposit date:2018-09-11
Release date:2019-01-16
Method:X-RAY DIFFRACTION (3.27 Å)
Cite:Crystal structures of the human neurokinin 1 receptor in complex with clinically used antagonists.
Nat Commun, 10, 2019
6HLO
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CRYSTAL STRUCTURE OF THE NEUROKININ 1 RECEPTOR IN COMPLEX WITH THE SMALL MOLECULE ANTAGONIST APREPITANT
Descriptor:Substance-P receptor,GlgA glycogen synthase,Substance-P receptor, 5-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one, CITRIC ACID, ...
Authors:Schoppe, J., Ehrenmann, J., Klenk, C., Rucktooa, P., Schutz, M., Dore, A.S., Pluckthun, A.
Deposit date:2018-09-11
Release date:2019-01-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structures of the human neurokinin 1 receptor in complex with clinically used antagonists.
Nat Commun, 10, 2019
6HLP
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CRYSTAL STRUCTURE OF THE NEUROKININ 1 RECEPTOR IN COMPLEX WITH THE SMALL MOLECULE ANTAGONIST NETUPITANT
Descriptor:Substance-P receptor,Substance-P receptor, 2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide, CITRIC ACID, ...
Authors:Schoppe, J., Ehrenmann, J., Klenk, C., Rucktooa, P., Schutz, M., Dore, A.S., Pluckthun, A.
Deposit date:2018-09-11
Release date:2019-01-16
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structures of the human neurokinin 1 receptor in complex with clinically used antagonists.
Nat Commun, 10, 2019
6IBL
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ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND AGONIST FORMOTEROL AND NANOBODY NB80
Descriptor:Thioredoxin 1,Beta-1 adrenergic receptor, Camelid antibody fragment Nb80, ~{N}-[5-[(1~{R})-2-[[(2~{R})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide, ...
Authors:Warne, T., Edwards, P.C., Dore, A.S., Leslie, A.G.W., Tate, C.G.
Deposit date:2018-11-30
Release date:2019-01-09
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Molecular basis for high affinity agonist binding in GPCRs
To Be Published