Author results

6S1J
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CRYSTAL STRUCTURE OF DYRK1A WITH SMALL MOLECULE INHIBITOR
Descriptor:Dual specificity tyrosine-phosphorylation-regulated kinase 1A, 3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine, 1,2-ETHANEDIOL, ...
Authors:Sorrell, F.J., Henderson, S.H., Redondo, C., Burgess-Brown, N.A., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A.M., Elkins, J.M.
Deposit date:2019-06-18
Release date:2019-06-26
Method:X-RAY DIFFRACTION (1.408 Å)
Cite:Kinase Scaffold Repurposing in the Public Domain
To be published
6S1I
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CRYSTAL STRUCTURE OF DYRK1A WITH SMALL MOLECULE INHIBITOR
Descriptor:Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, TETRAETHYLENE GLYCOL, ...
Authors:Sorrell, F.J., Henderson, S.H., Redondo, C., Burgess-Brown, N.A., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A.M., Elkins, J.M.
Deposit date:2019-06-18
Release date:2019-06-26
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Kinase Scaffold Repurposing in the Public Domain
To be published
6S1H
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CRYSTAL STRUCTURE OF DYRK1A WITH SMALL MOLECULE INHIBITOR
Descriptor:Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ~{N},~{N}-dimethyl-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine, ...
Authors:Sorrell, F.J., Henderson, S.H., Redondo, C., Burgess-Brown, N.A., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A.M., Elkins, J.M.
Deposit date:2019-06-18
Release date:2019-06-26
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Kinase Scaffold Repurposing in the Public Domain
To be published
6S1B
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CRYSTAL STRUCTURE OF DYRK1A WITH SMALL MOLECULE INHIBITOR
Descriptor:Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine, ...
Authors:Sorrell, F.J., Henderson, S.H., Redondo, C., Burgess-Brown, N.A., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A.M., Elkins, J.M.
Deposit date:2019-06-18
Release date:2019-06-26
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Kinase Scaffold Repurposing in the Public Domain
To be published
6S17
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CRYSTAL STRUCTURE OF DYRK1A WITH SMALL MOLECULE INHIBITOR
Descriptor:Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, 1,2-ETHANEDIOL, ...
Authors:Sorrell, F.J., Henderson, S.H., Redondo, C., Burgess-Brown, N.A., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A.M., Elkins, J.M.
Deposit date:2019-06-18
Release date:2019-06-26
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Kinase Scaffold Repurposing in the Public Domain
To be published
6S14
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CRYSTAL STRUCTURE OF DYRK1A WITH SMALL MOLECULE INHIBITOR
Descriptor:Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ~{N}-cyclopropyl-~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
Authors:Sorrell, F.J., Henderson, S.H., Redondo, C., Burgess-Brown, N.A., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A.M., Elkins, J.M.
Deposit date:2019-06-18
Release date:2019-06-26
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Kinase Scaffold Repurposing in the Public Domain
To be published
6S11
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CRYSTAL STRUCTURE OF DYRK1A WITH SMALL MOLECULE INHIBITOR
Descriptor:Dual specificity tyrosine-phosphorylation-regulated kinase 1A, CHLORIDE ION, 6-pyridin-4-yl-3-[3-(trifluoromethyloxy)phenyl]imidazo[1,2-b]pyridazine
Authors:Sorrell, F.J., Henderson, S.H., Redondo, C., Burgess-Brown, N.A., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A.M., Elkins, J.M.
Deposit date:2019-06-18
Release date:2019-06-26
Method:X-RAY DIFFRACTION (2.445 Å)
Cite:Kinase Scaffold Repurposing in the Public Domain
To be published
6ROG
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CRYSTAL STRUCTURE OF THE KELCH DOMAIN OF HUMAN KEAP1
Descriptor:Kelch-like ECH-associated protein 1, FORMIC ACID, SODIUM ION
Authors:Sethi, R., Krojer, T., Bountra, C., Arrowsmith, C.H., Edwards, A.M., Bullock, A.N., von Delft, F., Structural Genomics Consortium (SGC)
Deposit date:2019-05-13
Release date:2019-06-19
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Crystal Structure of the KELCH domain of human KEAP1
To Be Published
6RCT
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CRYSTAL STRUCTURE OF CLK3 IN COMPLEX WITH T3-CLK
Descriptor:Dual specificity protein kinase CLK3, 4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-yl]-~{N}-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)benzamide, 1,2-ETHANEDIOL
Authors:Chaikuad, A., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2019-04-11
Release date:2019-05-01
Last modified:2019-06-26
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Crystal structure of CLK3 in complex with TP003
To Be Published
6R7Z
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CRYOEM STRUCTURE OF CALCIUM-FREE HUMAN TMEM16K / ANOCTAMIN 10 IN DETERGENT (CLOSED FORM)
Descriptor:Anoctamin-10
Authors:Pike, A.C.W., Bushell, S.R., Shintre, C.A., Tessitore, A., Chu, A., Mukhopadhyay, S., Shrestha, L., Chalk, R., Burgess-Brown, N.A., Love, J., Huiskonen, J.T., Edwards, A.M., Arrowsmith, C.H., Bountra, C., Carpenter, E.P., Structural Genomics Consortium (SGC)
Deposit date:2019-03-29
Release date:2019-05-01
Last modified:2019-05-15
Method:ELECTRON MICROSCOPY (5.14 Å)
Cite:CryoEM structure of calcium-free human TMEM16K / Anoctamin 10 in detergent (closed form)
TO BE PUBLISHED
6R7Y
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CRYOEM STRUCTURE OF CALCIUM-BOUND HUMAN TMEM16K / ANOCTAMIN 10 IN DETERGENT (LOW CA2+, CLOSED FORM)
Descriptor:Anoctamin-10, CALCIUM ION
Authors:Pike, A.C.W., Bushell, S.R., Shintre, C.A., Tessitore, A., Chu, A., Mukhopadhyay, S., Shrestha, L., Chalk, R., Burgess-Brown, N.A., Love, J., Huiskonen, J.T., Edwards, A.M., Arrowsmith, C.H., Bountra, C., Carpenter, E.P., Structural Genomics Consortium (SGC)
Deposit date:2019-03-29
Release date:2019-05-01
Method:ELECTRON MICROSCOPY (4.2 Å)
Cite:CryoEM structure of calcium-bound human TMEM16K / Anoctamin 10 in detergent (closed form)
TO BE PUBLISHED
6R7X
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CRYOEM STRUCTURE OF CALCIUM-BOUND HUMAN TMEM16K / ANOCTAMIN 10 IN DETERGENT (2MM CA2+, CLOSED FORM)
Descriptor:Anoctamin-10, CALCIUM ION, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ...
Authors:Pike, A.C.W., Bushell, S.R., Shintre, C.A., Tessitore, A., Baronina, A., Chu, A., Mukhopadhyay, S., Shrestha, L., Chalk, R., Burgess-Brown, N.A., Love, J., Huiskonen, J.T., Edwards, A.M., Arrowsmith, C.H., Bountra, C., Carpenter, E.P., Structural Genomics Consortium (SGC)
Deposit date:2019-03-29
Release date:2019-05-01
Method:ELECTRON MICROSCOPY (3.47 Å)
Cite:CryoEM structure of calcium-bound human TMEM16K / Anoctamin 10 in detergent (closed form)
TO BE PUBLISHED
6R65
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CRYSTAL STRUCTURE OF HUMAN TMEM16K / ANOCTAMIN 10 (FORM 2)
Descriptor:Anoctamin-10, CALCIUM ION
Authors:Bushell, S.R., Pike, A.C.W., Chu, A., Tessitore, A., Rotty, B., Mukhopadhyay, S., Kupinska, K., Shrestha, L., Borkowska, O., Chalk, R., Burgess-Brown, N.A., Love, J., Edwards, A.M., Arrowsmith, C.H., Bountra, C., Carpenter, E.P., Structural Genomics Consortium (SGC)
Deposit date:2019-03-26
Release date:2019-05-01
Last modified:2019-07-10
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Crystal Structure of human TMEM16K / Anoctamin 10 (Form 2)
TO BE PUBLISHED
6QZL
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STRUCTURE OF THE H1 DOMAIN OF HUMAN KCTD12
Descriptor:BTB/POZ domain-containing protein KCTD12
Authors:Pinkas, D.M., Bufton, J.C., Fox, A.E., Newman, J.A., Kupinska, K., Burgess-Brown, N.A., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Bullock, A.N., Structural Genomics Consortium (SGC)
Deposit date:2019-03-11
Release date:2019-03-20
Last modified:2019-07-10
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Structure of the H1 domain of human KCTD12
To be published
6QY9
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HUMAN CSNK2A2 BOUND TO A PYRROLO[2,3-D]PYRIMIDINYL INHIBITOR
Descriptor:Casein kinase II subunit alpha', 3-[3-[2-[(3,4,5-trimethoxyphenyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile, 1,2-ETHANEDIOL, ...
Authors:Abdul Azeez, K.R., Sorrell, F.J., Krojer, T., Bountra, C., Edwards, A.M., Arrowsmith, C., Knapp, S., Elkins, J.M.
Deposit date:2019-03-08
Release date:2019-04-17
Last modified:2019-07-10
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Human CSNK2A2 bound to a Pyrrolo[2,3-d]pyrimidinyl inhibitor
To Be Published
6QXK
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HUMAN PIM1 BOUND TO OX0999
Descriptor:Serine/threonine-protein kinase pim-1, Pimtide, 2-[(1-methylpiperidin-4-yl)methylamino]-5-[[2-[4-(trifluoromethyloxy)phenyl]-1,3-thiazol-4-yl]methyl]-1,3-thiazol-4-one
Authors:Alexander, L.T., Elkins, J.M., Russell, A., Bountra, C., Edwards, A.M., Knapp, S.
Deposit date:2019-03-07
Release date:2019-04-24
Last modified:2019-07-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:PIM1 bound to OX0999
To Be Published
6QH4
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CRYSTAL STRUCTURE OF HUMAN METHYLMALONYL-COA EPIMERASE (MCEE) P.ARG143CYS VARIANT
Descriptor:Methylmalonyl-CoA epimerase, mitochondrial, COBALT (II) ION
Authors:Bailey, H.J., Chaikuid, A., Krysztofinska, E., Froese, D.S., Sorrell, F.J., Diaz-Saez, L., Kennedy, E., Edwards, A.M., Bountra, C., Yue, W.W.
Deposit date:2019-01-15
Release date:2019-02-27
Method:X-RAY DIFFRACTION (1.922 Å)
Cite:Crystal structure of human Methylmalonyl-CoA epimerase (MCEE) p.Arg143Cys variant
To Be Published
6QD5
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X-RAY STRUCTURE OF THE HUMAN UREA CHANNEL SLC14A1/UT1
Descriptor:Urea transporter 1, B-OCTYLGLUCOSIDE, CHOLESTEROL HEMISUCCINATE, ...
Authors:Dietz, L., Chi, G., Pike, A.C.W., Moreau, C., Man, H., Snee, M., Scacioc, A., Shrestha, L., Mukhopadhyay, S.M.M., Mckinley, G., Ellis, K., Kliszcak, M., Chalk, R., Borkowska, O., Burgess-Brown, N.A., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Durr, K.L., Structural Genomics Consortium (SGC)
Deposit date:2018-12-31
Release date:2019-01-09
Method:X-RAY DIFFRACTION (2.398 Å)
Cite:X-ray Structure of the Human Urea Channel SLC14A1/UT1
To Be Published
6QB7
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STRUCTURE OF THE H1 DOMAIN OF HUMAN KCTD16
Descriptor:BTB/POZ domain-containing protein KCTD16, PHOSPHATE ION
Authors:Pinkas, D.M., Bufton, J.C., Williams, E.P., Strain-Damerell, C., Kupinska, K., Burgess-Brown, N.A., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Bullock, A.N., Structural Genomics Consortium (SGC)
Deposit date:2018-12-20
Release date:2019-02-06
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Structure of the H1 domain of human KCTD16
To be published
6QAV
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CRYSTAL STRUCTURE OF ULK2 IN COMPLEXED WITH MRT68921
Descriptor:Serine/threonine-protein kinase ULK2, ~{N}-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide, 1,2-ETHANEDIOL, ...
Authors:Chaikuad, A., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium, Structural Genomics Consortium (SGC)
Deposit date:2018-12-19
Release date:2019-02-27
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2).
Biochem.J., 476, 2019
6QAU
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CRYSTAL STRUCTURE OF ULK2 IN COMPLEXED WITH MRT67307
Descriptor:Serine/threonine-protein kinase ULK2, N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide, 1,2-ETHANEDIOL, ...
Authors:Chaikuad, A., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium, Structural Genomics Consortium (SGC)
Deposit date:2018-12-19
Release date:2019-02-27
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2).
Biochem.J., 476, 2019
6QAT
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CRYSTAL STRUCTURE OF ULK2 IN COMPLEXED WITH HESPERADIN
Descriptor:Serine/threonine-protein kinase ULK2, N-{(3Z)-2-oxo-3-[phenyl({4-[(piperidin-1-yl)methyl]phenyl}amino)methylidene]-2,3-dihydro-1H-indol-5-yl}ethanesulfonamide
Authors:Chaikuad, A., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium, Structural Genomics Consortium (SGC)
Deposit date:2018-12-19
Release date:2019-02-27
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2).
Biochem.J., 476, 2019
6QAS
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CRYSTAL STRUCTURE OF ULK1 IN COMPLEXED WITH PF-03814735
Descriptor:Serine/threonine-protein kinase ULK1, SULFATE ION, CITRIC ACID, ...
Authors:Chaikuad, A., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium, Structural Genomics Consortium (SGC)
Deposit date:2018-12-19
Release date:2019-02-27
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2).
Biochem.J., 476, 2019
6Q8K
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CLK1 WITH BOUND PYRIDOQUINAZOLINE
Descriptor:Dual specificity protein kinase CLK1, 1,2-ETHANEDIOL, ~{N}2-(3-morpholin-4-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine
Authors:Schroeder, M., Tazarki, H., Zeinyeh, W., Esvan, Y.J., Khiari, J., Joesselin, B., Bach, S., Ruchaud, S., Anizon, F., Giraud, F., Moreau, P., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2018-12-14
Release date:2019-02-20
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:New pyrido[3,4-g]quinazoline derivatives as CLK1 and DYRK1A inhibitors: synthesis, biological evaluation and binding mode analysis.
Eur J Med Chem, 166, 2019
6Q3Z
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH THE INHIBITOR 16K
Descriptor:Bromodomain-containing protein 4, (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one, 1,2-ETHANEDIOL
Authors:Heidenreich, D., Watts, E., Arrowsmith, C.H., Bountra, C., Edwards, A.M., Knapp, S., Hoelder, S., Structural Genomics Consortium (SGC)
Deposit date:2018-12-04
Release date:2019-03-06
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Designing Dual Inhibitors of Anaplastic Lymphoma Kinase (ALK) and Bromodomain-4 (BRD4) by Tuning Kinase Selectivity.
J.Med.Chem., 62, 2019