Author results

6ZWR
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P38A BOUND WITH SR92
Descriptor:Mitogen-activated protein kinase 14, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, 1,2-ETHANEDIOL
Authors:Schroeder, M., Roehm, S., Knapp, S., Arrowsmith, C.H., Bountra, C., Edwards, A.M., Structural Genomics Consortium (SGC)
Deposit date:2020-07-28
Release date:2020-08-12
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:p38a bound with SR92
To Be Published
6ZWP
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P38A BOUND WITH SR348
Descriptor:Mitogen-activated protein kinase 14, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Authors:Schroeder, M., Roehm, S., Knapp, S., Arrowsmith, C.H., Bountra, C., Edwards, A.M., Structural Genomics Consortium (SGC)
Deposit date:2020-07-28
Release date:2020-08-12
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:p38a bound with SR348
To Be Published
6ZGC
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CRYSTAL STRUCTURE OF THE ACVR1 (ALK2) KINASE IN COMPLEX WITH THE COMPOUND SARACATINIB (AZD0530)
Descriptor:Activin receptor type I, N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE, POTASSIUM ION, ...
Authors:Williams, E.P., Galan Bartual, S., Burgess-Brown, N., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Bullock, A.N.
Deposit date:2020-06-18
Release date:2020-07-29
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Saracatinib (AZD0530)
To Be Published
6ZF9
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH COMPOUND SSR4
Descriptor:Bromodomain-containing protein 4, 1,2-ETHANEDIOL, 3-ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
Authors:Krojer, T., Martinez-Cartro, M., Picaud, S., Filippakopoulos, P., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Barril, X., von Delft, F., Structural Genomics Consortium (SGC)
Deposit date:2020-06-16
Release date:2020-07-29
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound SSR4
To Be Published
6ZEL
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH COMPOUND F5
Descriptor:Bromodomain-containing protein 4, 1,2-ETHANEDIOL, 3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole
Authors:Krojer, T., Martinez-Cartro, M., Picaud, S., Filippakopoulos, P., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Barril, X., von Delft, F.
Deposit date:2020-06-16
Release date:2020-07-29
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound F5
To Be Published
6ZED
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH COMPOUND F1
Descriptor:Bromodomain-containing protein 4, 4,5-dimethyl-1~{H}-pyrazolo[3,4-c]pyridazin-3-amine, 1,2-ETHANEDIOL
Authors:Krojer, T., Martinez-Cartro, M., Picaud, S., Filippakopoulos, P., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Barril, X., von Delft, F., Structural Genomics Consortium (SGC)
Deposit date:2020-06-16
Release date:2020-07-29
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound F1
To Be Published
6Z36
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CRYSTAL STRUCTURE OF THE ACVR1 (ALK2) KINASE IN COMPLEX WITH THE COMPOUND M4K2118
Descriptor:Activin receptor type I, SULFATE ION, 1,2-ETHANEDIOL, ...
Authors:Adamson, R.J., Williams, E.P., Smil, D., Burgess-Brown, N., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Bullock, A.N.
Deposit date:2020-05-19
Release date:2020-05-27
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2118
To Be Published
6YIN
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF BRD4 IN COMPLEX WITH A BENZO-DIAZEPINE LIGAND
Descriptor:Bromodomain-containing protein 4, (4~{R})-~{N}-[3-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)propyl]-4-methyl-2-oxidanylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
Authors:Picaud, S., Brand, M., Tobias, K., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Conway, S., Filippakopoulos, P.
Deposit date:2020-04-01
Release date:2020-04-15
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Crystal structure of the first bromodomain of BRD4 in complex with a benzo-diazepine ligand
To Be Published
6YIM
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CRYSTAL STRUCTURE OF THE CREBBP BROMODOMAIN IN COMPLEX WITH A BENZO-DIAZEPINE LIGAND
Descriptor:CREBBP, (4~{R})-~{N}-[3-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)propyl]-4-methyl-2-oxidanylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
Authors:Picaud, S., Brand, M., Tobias, K., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Conway, S., Filippakopoulos, P.
Deposit date:2020-04-01
Release date:2020-04-15
Method:X-RAY DIFFRACTION (1.23 Å)
Cite:Crystal structure of the CREBBP bromodomain in complex with a benzo-diazepine ligand
To Be Published
6YIL
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CRYSTAL STRUCTURE OF THE CREBBP BROMODOMAIN IN COMPLEX WITH A TETRAHYDROQUINOXALINE LIGAND
Descriptor:CREBBP, (3~{R})-~{N}-[3-(3,4-dihydro-2~{H}-quinolin-1-yl)-2,2-bis(fluoranyl)propyl]-3-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinoxaline-5-carboxamide
Authors:Picaud, S., Brand, M., Tobias, K., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Conway, S., Filippakopoulos, P.
Deposit date:2020-04-01
Release date:2020-04-15
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand
To Be Published
6YIK
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CRYSTAL STRUCTURE OF THE CREBBP BROMODOMAIN IN COMPLEX WITH A TETRAHYDROQUINOXALINE LIGAND
Descriptor:CREBBP, (3~{R})-~{N}-[3-(3,4-dihydro-2~{H}-quinolin-1-yl)-2,2-bis(fluoranyl)propyl]-3-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinoxaline-5-carboxamide
Authors:Picaud, S., Brand, M., Tobias, K., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Conway, S., Filippakopoulos, P.
Deposit date:2020-04-01
Release date:2020-04-15
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand
To Be Published
6YIJ
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CRYSTAL STRUCTURE OF THE CREBBP BROMODOMAIN IN COMPLEX WITH A BENZO-DIAZEPINE LIGAND
Descriptor:CREBBP, (4~{R})-6-[(~{E})-5-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
Authors:Picaud, S., Brand, M., Tobias, K., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Conway, S., Filippakopoulos, P.
Deposit date:2020-04-01
Release date:2020-04-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of the CREBBP bromodomain in complex with a benzo-diazepine ligand
To Be Published
6YDV
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CRYSTAL STRUCTURE OF THE JMJC DOMAIN OF HUMAN JMJD1B IN COMPLEX WITH FM001511A FROM THE DSPL FRAGMENT LIBRARY
Descriptor:JMJD1B protein, ~{N}-(2-azanyl-2-oxidanylidene-ethyl)-4-methoxy-benzamide, CHLORIDE ION, ...
Authors:Snee, M., Nowak, R., Johansson, C., Burgess-Brown, N.A., Arrowsmith, C.H., Bountra, C., Edwards, A.M., Oppermann, U.
Deposit date:2020-03-21
Release date:2020-05-06
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Crystal Structure of the Jmjc Domain of Human JMJD1B in complex with FM001511a from the DSPL fragment library
To Be Published
6Y7F
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CRYSTAL STRUCTURE OF HUMAN ELOVL FATTY ACID ELONGASE 7 (ELOVL7)
Descriptor:Elongation of very long chain fatty acids protein 7, ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylideneicosanethioate, Octyl Glucose Neopentyl Glycol, ...
Authors:Nie, L., Pike, A.C.W., Bushell, S.R., Chu, A., Cole, V., Speedman, D., Rodstrom, K.E.J., Kupinska, K., Shrestha, L., Mukhopadhyay, S.M.M., Burgess-Brown, N.A., Love, J., Edwards, A.M., Arrowsmith, C.H., Bountra, C., Carpenter, E.P., Structural Genomics Consortium (SGC)
Deposit date:2020-02-28
Release date:2020-05-13
Method:X-RAY DIFFRACTION (2.052 Å)
Cite:Crystal structure of human ELOVL fatty acid elongase 7 (ELOVL7)
TO BE PUBLISHED
6Y6V
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P38A BOUND WITH MCP-81
Descriptor:Mitogen-activated protein kinase 14, 5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Authors:Schroeder, M., Roehm, S., Knapp, S., Arrowsmith, C.H., Bountra, C., Edwards, A.M., Structural Genomics Consortium (SGC)
Deposit date:2020-02-27
Release date:2020-03-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:p38a bound with MCP-81
To Be Published
6Y6H
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CRYSTAL STRUCTURE OF STK17B (DRAK2) IN COMPLEX WITH UNC-AP-194 PROBE
Descriptor:Serine/threonine-protein kinase 17B, 2-[6-(1-benzothiophen-2-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, 1,2-ETHANEDIOL
Authors:Chaikuad, A., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Drewry, D., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2020-02-26
Release date:2020-03-11
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal structure of STK17b (DRAK2) in complex with UNC-AP-194 probe
To Be Published
6Y6F
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CRYSTAL STRUCTURE OF STK17B (DRAK2) IN COMPLEX WITH PKIS43
Descriptor:Serine/threonine-protein kinase 17B, 2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, 1,2-ETHANEDIOL
Authors:Chaikuad, A., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Drewry, D., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2020-02-26
Release date:2020-03-11
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Crystal structure of STK17B (DRAK2) in complex with PKIS43
To Be Published
6Y5V
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STRUCTURE OF HUMAN POTASSIUM CHLORIDE TRANSPORTER KCC3B (S45D/T940D/T997D) IN KCL
Descriptor:Solute carrier family 12 member 6, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Chi, G., Man, H., Ebenhoch, R., Reggiano, G., Pike, A.C.W., Wang, D., McKinley, G., Mukhopadhyay, S.M.M., MacLean, E.M., Chalk, R., Moreau, C., Snee, M., Bohstedt, T., Singh, N.K., Abrusci, P., Arrowsmith, C.H., Bountra, C., Edwards, A.M., Marsden, B.D., Burgess-Brown, N.A., DiMaio, F., Duerr, K.L.
Deposit date:2020-02-25
Release date:2020-07-15
Last modified:2020-07-29
Method:ELECTRON MICROSCOPY (4.08 Å)
Cite:Structure of Human Potassium Chloride Transporter KCC3b (S45D/T940D/T997D) in KCl
To be published
6Y5R
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STRUCTURE OF HUMAN POTASSIUM CHLORIDE TRANSPORTER KCC3 S45D/T940D/T997D IN NACL
Descriptor:Solute carrier family 12 member 6, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Chi, G., Man, H., Ebenhoch, R., Reggiano, G., Pike, A.C.W., Wang, D., McKinley, G., Mukhopadhyay, S.M.M., MacLean, B., Chalk, R., Moreau, C., Snee, M., Bohstedt, T., Singh, N.K., Abrusci, P., Arrowsmith, C.H., Bountra, C., Edwards, A.M., Marsden, B.D., Burgess-Brown, N.A., DiMaio, F., Duerr, K.L., Structural Genomics Consortium (SGC)
Deposit date:2020-02-25
Release date:2020-03-11
Last modified:2020-07-29
Method:ELECTRON MICROSCOPY (3.76 Å)
Cite:Structure of Human Potassium Chloride Transporter KCC3 in NaCl
To be published
6Y4X
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CRYSTAL STRUCTURE OF P38 IN COMPLEX WITH SR72
Descriptor:Mitogen-activated protein kinase 14, 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Authors:Chaikuad, A., Roehm, S., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2020-02-23
Release date:2020-03-04
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal structure of p38 in complex with SR43
To Be Published
6Y4W
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CRYSTAL STRUCTURE OF P38 IN COMPLEX WITH SR69
Descriptor:Mitogen-activated protein kinase 14, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, 1,2-ETHANEDIOL
Authors:Chaikuad, A., Roehm, S., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2020-02-23
Release date:2020-03-04
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Crystal structure of p38 in complex with SR43
To Be Published
6Y4V
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CRYSTAL STRUCTURE OF P38 IN COMPLEX WITH SR68
Descriptor:Mitogen-activated protein kinase 14, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, 1,2-ETHANEDIOL
Authors:Chaikuad, A., Roehm, S., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2020-02-23
Release date:2020-03-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Crystal structure of p38 in complex with SR43
To Be Published
6Y4U
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CRYSTAL STRUCTURE OF P38 IN COMPLEX WITH SR65
Descriptor:Mitogen-activated protein kinase 14, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, 1,2-ETHANEDIOL
Authors:Chaikuad, A., Roehm, S., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2020-02-23
Release date:2020-03-04
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Crystal structure of p38 in complex with SR43
To Be Published
6Y4T
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CRYSTAL STRUCTURE OF P38 IN COMPLEX WITH SR63.
Descriptor:Mitogen-activated protein kinase 14, 5-azanyl-~{N}-[[4-[[(2~{S})-1-[[(2~{S})-butan-2-yl]amino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, 1,2-ETHANEDIOL
Authors:Chaikuad, A., Roehm, S., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2020-02-23
Release date:2020-03-04
Last modified:2020-04-15
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Crystal structure of p38 in complex with SR43
To Be Published
6Y3U
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CRYSTAL STRUCTURE OF PPARGAMMA IN COMPLEX WITH COMPOUND (R)-16
Descriptor:Peroxisome proliferator-activated receptor gamma, (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid
Authors:Chaikuad, A., Hanke, T., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Merk, D., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2020-02-18
Release date:2020-04-22
Last modified:2020-05-27
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:A Selective Modulator of Peroxisome Proliferator-Activated Receptor gamma with an Unprecedented Binding Mode.
J.Med.Chem., 63, 2020
167518
数据于2020-08-12公开中