Author results

4C02
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CRYSTAL STRUCTURE OF HUMAN ACVR1 (ALK2) IN COMPLEX WITH FKBP12.6 AND DORSOMORPHIN
Descriptor:ACTIVIN RECEPTOR TYPE-1, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FKBP1B, CITRATE ANION, ...
Authors:Williams, E., Riesebos, E., Vollmar, M., Krojer, T., Bradley, A., Shrestha, L., Kupinska, K., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Bullock, A.
Deposit date:2013-07-31
Release date:2013-08-07
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Crystal Structure of Human Acvr1 (Alk2) in Complex with Fkbp12.6 And Dorsomorphin
Ph D Thesis
4ASX
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CRYSTAL STRUCTURE OF ACTIVIN RECEPTOR TYPE-IIA (ACVR2A) KINASE DOMAIN IN COMPLEX WITH DIHYDRO-BAUERINE C
Descriptor:ACTIVIN RECEPTOR TYPE-2A, 7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one, 1,2-ETHANEDIOL
Authors:Williams, E., Chaikuad, A., Canning, P., Kochan, G., Mahajan, P., Cooper, C.D.O., Beltrami, A., Krojer, T., Pohl, B., Bracher, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., von Delft, F., Bullock, A.
Deposit date:2012-05-03
Release date:2012-05-23
Last modified:2018-06-20
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Crystal Structure of Activin Receptor Type-Iia (Acvr2A) Kinase Domain in Complex with a Beta- Carboline Inhibitor
To be Published
4AVX
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HEPATOCYTE GROWTH FACTOR-REGULATED TYROSINE KINASE SUBSTRATE (HGS-HRS) BOUND TO AN IP2 COMPOUND AT 1.68 A RESOLUTION
Descriptor:HEPATOCYTE GROWTH FACTOR-REGULATED TYROSINE KINASE SUBSTRATE, 1,2-ETHANEDIOL, ZINC ION, ...
Authors:Williams, E., Canning, P., Shrestha, L., Krojer, T., Vollmar, M., Slowey, A., Conway, S., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Weigelt, J., Bountra, C., Bullock, A.
Deposit date:2012-05-30
Release date:2012-06-13
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Crystal Structure of the Tandem Vhs and Fyve Domains of Hepatocyte Growth Factor-Regulated Tyrosine Kinase Substrate (Hgs-Hrs) Bound to an Ip2 Compound at 1.68 A Resolution
To be Published
4BKW
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CRYSTAL STRUCTURE OF THE C-TERMINAL REGION OF HUMAN ZFYVE9
Descriptor:ZINC FINGER FYVE DOMAIN-CONTAINING PROTEIN 9, 1,2-ETHANEDIOL, TETRAETHYLENE GLYCOL
Authors:Williams, E., Krojer, T., Vollmar, M., Shrestha, L., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Bullock, A.
Deposit date:2013-04-30
Release date:2013-05-15
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Crystal Structure of the C-Terminal Region of Human Zfyve9
Ph D Thesis, 2013
6GI6
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CRYSTAL STRUCTURE OF THE ACVR1 (ALK2) KINASE IN COMPLEX WITH A QUINAZOLINONE BASED ALK2 INHIBITOR WITH A 5-METHYL CORE.
Descriptor:Activin receptor type-1, 5-methyl-6-quinolin-5-yl-3~{H}-quinazolin-4-one, SULFATE ION, ...
Authors:Williams, E., Hudson, L., Bezerra, G.A., Sorrell, F., Mahajan, P., Kupinska, K., Hoelder, S., Burgess-Brown, N., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Bullock, A.N.
Deposit date:2018-05-10
Release date:2018-05-23
Last modified:2018-09-05
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.
J. Med. Chem., 61, 2018
6GIN
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CRYSTAL STRUCTURE OF THE ACVR1 (ALK2) KINASE IN COMPLEX WITH AN QUINAZOLINONE BASED ALK2 INHIBITOR WITH A 4-MORPHOLINOPHENYL SOLVENT ACCESSIBLE GROUP.
Descriptor:Activin receptor type-1, 3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one, SULFATE ION, ...
Authors:Williams, E., Hudson, L., Bezerra, G.A., Kopec, J., Mahajan, P., Kupinska, K., Hoelder, S., Burgess-Brown, N., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Bullock, A.N.
Deposit date:2018-05-14
Release date:2018-05-23
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.
J. Med. Chem., 61, 2018
6GIP
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CRYSTAL STRUCTURE OF THE ACVR1 (ALK2) KINASE IN COMPLEX WITH A QUINAZOLINONE BASED ALK2 INHIBITOR WITH A 2, 5-DIMETHYL CORE.
Descriptor:Activin receptor type-1, 2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one, SULFATE ION, ...
Authors:Williams, E., Hudson, L., Bezerra, G.A., Sorrell, F., Mathea, S., Chen, Z., Mahajan, P., Kupinska, K., Hoelder, S., Burgess-Brown, N., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Bullock, A.N.
Deposit date:2018-05-14
Release date:2018-05-23
Last modified:2018-09-05
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.
J. Med. Chem., 61, 2018
1SVD
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THE STRUCTURE OF HALOTHIOBACILLUS NEAPOLITANUS RUBISCO
Descriptor:ribulose-1,5-bisphosphate carboxylase/oxygenase large subunit, Ribulose bisphosphate carboxylase small chain, SULFATE ION, ...
Authors:Kerfeld, C.A., Sawaya, M.R., Pashkov, I., Cannon, G., Williams, E., Tran, K., Yeates, T.O.
Deposit date:2004-03-29
Release date:2005-04-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The structure of Halothiobacillus neapolitanus RuBisCo
To be Published
2YPD
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CRYSTAL STRUCTURE OF THE JUMONJI DOMAIN OF HUMAN JUMONJI DOMAIN CONTAINING 1C PROTEIN
Descriptor:PROBABLE JMJC DOMAIN-CONTAINING HISTONE DEMETHYLATION PROT EIN 2C, 2-(ETHYLMERCURI-THIO)-BENZOIC ACID, SODIUM ION
Authors:Vollmar, M., Johansson, C., Krojer, T., Berridge, G., Burgess-Brown, N., Strain-Damerell, C., Froese, S., Williams, E., Goubin, S., Coutandin, D., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A., Oppermann, U.
Deposit date:2012-10-30
Release date:2012-12-12
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structure of the Jumonji Domain of Human Jumonji Domain Containing 1C Protein
To be Published
3SOC
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CRYSTAL STRUCTURE OF ACTIVIN RECEPTOR TYPE-IIA (ACVR2A) KINASE DOMAIN IN COMPLEX WITH A QUINAZOLIN
Descriptor:Activin receptor type-2A, [4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE, 1,2-ETHANEDIOL
Authors:Chaikuad, A., Williams, E., Mahajan, P., Cooper, C.D.O., Sanvitale, C., Vollmar, M., Muniz, J.R.C., Yue, W.W., von Delft, F., Weigelt, J., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Bullock, A., Structural Genomics Consortium (SGC)
Deposit date:2011-06-30
Release date:2011-07-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal structure of Activin receptor type-IIA (ACVR2A) kinase domain in complex with a quinazolin
To be Published
3T7L
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CRYSTAL STRUCTURE OF THE FYVE DOMAIN OF ENDOFIN (ZFYVE16) AT 1.1A RESOLUTION
Descriptor:Zinc finger FYVE domain-containing protein 16, ZINC ION, 1,2-ETHANEDIOL
Authors:Chaikuad, A., Williams, E., Guo, K., Sanvitale, C., Berridge, G., Krojer, T., Muniz, J.R.C., Canning, P., Phillips, C., Shrestha, A., von Delft, F., Weigelt, J., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Bullock, A., Structural Genomics Consortium (SGC)
Deposit date:2011-07-30
Release date:2011-08-31
Method:X-RAY DIFFRACTION (1.09 Å)
Cite:Crystal structure of the FYVE domain of endofin (ZFYVE16) at 1.1A resolution
To be Published
3ZI1
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CRYSTAL STRUCTURE OF HUMAN GLYOXALASE DOMAIN-CONTAINING PROTEIN 4 (GLOD4)
Descriptor:GLYOXALASE DOMAIN-CONTAINING PROTEIN 4, 1,2-ETHANEDIOL
Authors:Oberholzer, A., Kiyani, W., Shrestha, L., Vollmar, M., Krojer, T., Froese, D.S., Williams, E., von Delft, F., Burgess-Brown, N., Arrowsmith, C.H., Edwards, A., Bountra, C., Yue, W.W.
Deposit date:2012-12-30
Release date:2013-01-16
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal Structure of Human Glyoxalase Domain- Containing Protein 4 (Glod4)
To be Published
4BQM
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CRYSTAL STRUCTURE OF HUMAN LIVER-TYPE GLUTAMINASE, CATALYTIC DOMAIN
Descriptor:GLUTAMINASE LIVER ISOFORM, MITOCHONDRIAL, 1,2-ETHANEDIOL, ...
Authors:Ferreira, I.M., Vollmar, M., Krojer, T., Strain-Damerell, C., Froese, S., Coutandin, D., Williams, E., Burgess-Brown, N., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A., Dias, S.M.G., Ambrosio, A.L.B., Yue, W.W.
Deposit date:2013-05-31
Release date:2013-07-10
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Crystal Structure of Human Liver-Type Glutaminase, Catalytic Domain
To be Published
5MPO
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CRYSTAL STRUCTURE OF HUMAN MOLYBDOPTERIN SYNTHASE COMPLEX
Descriptor:Molybdopterin synthase sulfur carrier subunit, Molybdopterin synthase catalytic subunit
Authors:Kopec, J., Bailey, H., Fitzpatrick, F., Strain-Damerell, C., Oberholzer, A.E., Williams, E., Burgess-Brown, N., von Delft, F., Arrowsmith, C., Edwards, A., Bountra, C., Yue, W.W.
Deposit date:2016-12-16
Release date:2016-12-28
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Crystal structure of human molybdopterin synthase complex
To Be Published
5MR1
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CRYSTAL STRUCTURE OF THE PLECKSTRIN HOMOLOGY DOMAIN OF INTERACTOR PROTEIN FOR CYTOHESIN EXCHANGE FACTORS 1 (IPCEF1)
Descriptor:Interactor protein for cytohesin exchange factors 1
Authors:Newman, J.A., Aitkenhead, H., Wang, D., Burgess-Brown, N., Williams, E., von Delft, F., Arrowsmith, C.H., Edwards, A., Bountra, C., Gileadi, O.
Deposit date:2016-12-21
Release date:2017-01-11
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Crystal structure of the Pleckstrin homology domain of Interactor protein for cytohesin exchange factors 1 (IPCEF1)
To be published
5MR8
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CRYSTAL STRUCTURE OF TRIM33 PHD-BROMODOMAIN ISOFORM B IN COMPLEX WITH H3K9AC HISTONE PEPTIDE
Descriptor:E3 ubiquitin-protein ligase TRIM33, Histone H3, ZINC ION
Authors:Tallant, C., Savitsky, P., Fedorov, O., Nunez-Alonso, G., Siejka, P., Krojer, T., Williams, E., Srikannathasan, V., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Muller, S., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2016-12-21
Release date:2018-01-17
Last modified:2018-09-19
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Crystal structure of TRIM33 PHD-Bromodomain isoform B in complex with H3K9ac histone peptide
To Be Published
5NKP
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CRYSTAL STRUCTURE OF THE HUMAN KLHL3 KELCH DOMAIN IN COMPLEX WITH A WNK3 PEPTIDE
Descriptor:Kelch-like protein 3, Serine/threonine-protein kinase WNK3, CITRIC ACID, ...
Authors:Chen, Z., Sorrell, F.J., Pinkas, D.M., Williams, E., Mathea, S., Goubin, S., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Burgess-Brown, N., Bountra, C., Bullock, A.
Deposit date:2017-03-31
Release date:2017-05-03
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of the human KLHL3 Kelch domain in complex with a WNK3 peptide
To Be Published
6GR2
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STRUCTURE OF HUMAN GALACTOKINASE IN COMPLEX WITH GALACTOSE AND ADP
Descriptor:Galactokinase, BETA-D-GALACTOSE, ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Bezerra, G.A., Mackinnon, S., Williams, E., Zhang, M., Arrowsmith, C., Edwards, A., Bountra, C., Lai, K., Yue, W.W., Structural Genomics Consortium (SGC)
Deposit date:2018-06-08
Release date:2019-06-19
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Structure of human galactokinase in complex with galactose and ADP
To Be Published
6GY5
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CRYSTAL STRUCTURE OF THE KELCH DOMAIN OF HUMAN KLHL20 IN COMPLEX WITH DAPK1 PEPTIDE
Descriptor:Kelch-like protein 20, Death-associated protein kinase 1, CHLORIDE ION, ...
Authors:Chen, Z., Hozjan, V., Strain-Damerell, C., Williams, E., Wang, D., Cooper, C.D.O., Sanvitale, C.E., Fairhead, M., Carpenter, E.P., Pike, A.C.W., Krojer, T., Srikannathasan, V., Sorrell, F., Johansson, C., Mathea, S., Burgess-Brown, N., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Bullock, A.N.
Deposit date:2018-06-28
Release date:2018-08-08
Method:X-RAY DIFFRACTION (1.086 Å)
Cite:Crystal structure of the kelch domain of human KLHL20 in complex with DAPK1 peptide
To Be Published
6HRL
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CRYSTAL STRUCTURE OF THE KELCH DOMAIN OF HUMAN KLHL17
Descriptor:Kelch-like protein 17, SULFATE ION, CHLORIDE ION, ...
Authors:Chen, Z., Williams, E., Sorrell, F.J., Newman, J.A., Shrestha, L., Burgess-Brown, N., von Delft, F., Arrowsmith, F., Edwards, C.H., Bountra, C., Bullock, A.N.
Deposit date:2018-09-27
Release date:2018-10-17
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structure of the Kelch domain of human KLHL17
To Be Published
5OXG
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CRYSTAL STRUCTURE OF THE ACVR1 (ALK2) KINASE IN COMPLEX WITH LDN-212854
Descriptor:Activin receptor type-1, 5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, CALCIUM ION, ...
Authors:Williams, E.P., Sorrell, F.J., Kopec, J., Nowak, R.P., Kupinska, K., von Delft, F., Burgess-Brown, N., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Bullock, A.N., Structural Genomics Consortium (SGC)
Deposit date:2017-09-06
Release date:2017-09-20
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Structural basis for the potent and selective binding of LDN-212854 to the BMP receptor kinase ALK2.
Bone, 109, 2018
5A7N
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CRYSTAL STRUCTURE OF HUMAN JMJD2A IN COMPLEX WITH COMPOUND 43
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4A, MANGANESE (II) ION, ZINC ION, ...
Authors:Nowak, R., Velupillai, S., Krojer, T., Gileadi, C., Johansson, C., Korczynska, M., Le, D.D., Younger, N., Gregori-Puigjane, E., Tumber, A., Iwasa, E., Pollock, S.B., Ortiz Torres, I., Williams, E., Riesebos, E., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A., Shoichet, B.K., Fujimori, D.G., Oppermann, U.
Deposit date:2015-07-09
Release date:2016-01-13
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
4QBM
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CRYSTAL STRUCTURE OF HUMAN BAZ2A BROMODOMAIN IN COMPLEX WITH A DIACETYLATED HISTONE 4 PEPTIDE (H4K16ACK20AC)
Descriptor:Bromodomain adjacent to zinc finger domain protein 2A, histone H4 peptide with sequence Gly-Ala-Lys(ac)-Arg-His-Arg-Lys(ac)-Val-Leu, 1,2-ETHANEDIOL
Authors:Tallant, C., Nunez-Alonso, G., Picaud, S., Filippakopoulos, P., Krojer, T., Williams, E., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2014-05-08
Release date:2014-05-21
Last modified:2015-04-22
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Molecular basis of histone tail recognition by human TIP5 PHD finger and bromodomain of the chromatin remodeling complex NoRC.
Structure, 23, 2015
4URA
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CRYSTAL STRUCTURE OF HUMAN JMJD2A IN COMPLEX WITH COMPOUND 14A
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4A, 1,2-ETHANEDIOL, SULFATE ION, ...
Authors:Krojer, T., England, K.S., Vollmar, M., Crawley, L., Williams, E., Riesebos, E., Szykowska, A., Burgess-Brown, N., Oppermann, U., Brennan, P.E., Bountra, C., Arrowsmith, C.H., Edwards, A., von Delft, F.
Deposit date:2014-06-27
Release date:2015-06-17
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Optimisation of a triazolopyridine based histone demethylase inhibitor yields a potent and selective KDM2A (FBXL11) inhibitor.
Medchemcomm, 5, 2014
5O1P
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CRYSTAL STRUCTURE OF HUMAN AMINOADIPATE SEMIALDEHYDE SYNTHASE, SACCHAROPINE DEHYDROGENASE.
Descriptor:Alpha-aminoadipic semialdehyde synthase, mitochondrial, 1,2-ETHANEDIOL, ...
Authors:Kopec, J., Rembeza, E., Pena, I.A., Williams, E., Velupillai, S., Kupinska, K., Strain-Damerell, C., Goubin, S., Talon, R., Collins, P., Krojer, T., Burgess-Brown, N., Arrowsmith, C., Edwards, A., Bountra, C., von Delft, F., Arruda, P., Yue, W.W.
Deposit date:2017-05-18
Release date:2017-06-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase.
To Be Published
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