4IA9
 
 | | Crystal structure of human WD REPEAT DOMAIN 5 in complex with 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide | | Descriptor: | 1,2-ETHANEDIOL, 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide, UNKNOWN ATOM OR ION, ... | | Authors: | Dong, A, Dombrovski, L, Bolshan, Y, Getlik, M, Tempel, W, Kuznetsova, E, Wasney, G.A, Hajian, T, Poda, G, Nguyen, K.T, Schapira, M, Brown, P.J, Al-awar, R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Smil, D, Vedadi, M, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-12-06 | | Release date: | 2012-12-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Synthesis, Optimization, and Evaluation of Novel Small Molecules as Antagonists of WDR5-MLL Interaction.
ACS Med Chem Lett, 4, 2013
|
|
4HSG
 | | Crystal structure of human PRMT3 in complex with an allosteric inhibitor (PRMT3- KTD) | | Descriptor: | 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)urea, PRMT3 protein, UNKNOWN ATOM OR ION | | Authors: | Dobrovetsky, E, Dong, A, Liu, F, Li, F, Tempel, W, Siarheyeva, A, Hajian, T, Smil, D, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Schapira, M, Jin, J, Vedadi, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-10-30 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Exploiting an allosteric binding site of PRMT3 yields potent and selective inhibitors.
J. Med. Chem., 56, 2013
|
|
3SMS
 | | Human Pantothenate kinase 3 in complex with a pantothenate analog | | Descriptor: | (2R)-N-[3-(heptylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide, ADENOSINE-5'-DIPHOSPHATE, Pantothenate kinase 3, ... | | Authors: | Mottaghi, K, Tempel, W, Hong, B, Smil, D, Bolshan, Y, Wernimont, A.K, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-06-28 | | Release date: | 2011-07-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Human Pantothenate kinase 3 in complex with a pantothenate analog
to be published
|
|
3SMQ
 | | Crystal structure of protein arginine methyltransferase 3 | | Descriptor: | 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohex-1-en-1-yl)ethyl]urea, CHLORIDE ION, Protein arginine N-methyltransferase 3, ... | | Authors: | Dobrovetsky, E, Dong, A, Walker, J.R, Siarheyeva, A, Senisterra, G, Wasney, G.A, Smil, D, Bolshan, Y, Nguyen, K.T, Allali-Hassani, A, Hajian, T, Poda, G, Bountra, C, Weigelt, J, Edwards, A.M, Al-Awar, R, Brown, P.J, Schapira, M, Arrowsmith, C.H, Vedadi, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-06-28 | | Release date: | 2011-08-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | An allosteric inhibitor of protein arginine methyltransferase 3.
Structure, 20, 2012
|
|
3SX0
 | | Crystal structure of Dot1l in complex with a brominated SAH analog | | Descriptor: | (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name), Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Yu, W, Tempel, W, Smil, D, Schapira, M, Li, Y, Vedadi, M, Nguyen, K.T, Wernimont, A.K, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-07-14 | | Release date: | 2011-07-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Bromo-deaza-SAH: a potent and selective DOT1L inhibitor.
Bioorg. Med. Chem., 21, 2013
|
|
8C7Z
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2308 | | Descriptor: | 1,2-ETHANEDIOL, 9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzoxepino[5,4-c]pyridine, AMMONIUM ION, ... | | Authors: | Cros, J, Williams, E.P, Sweeney, M.N, Smil, D, Gonzalez-Alvarez, H, Al-awar, R, Bullock, A.N. | | Deposit date: | 2023-01-18 | | Release date: | 2023-02-01 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2308
To Be Published
|
|
8C7W
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2304 | | Descriptor: | 1,2-ETHANEDIOL, 6-methyl-9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydropyrido[4,3-d][2]benzazepine, Activin receptor type I, ... | | Authors: | Cros, J, Williams, E.P, Sweeney, M.N, Smil, D, Gonzalez-Alvarez, H, Al-awar, R, Bullock, A.N. | | Deposit date: | 2023-01-17 | | Release date: | 2023-02-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2304
To Be Published
|
|
5S7N
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010920a | | Descriptor: | 1,2-ETHANEDIOL, 1H-imidazol-2-amine, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | XChem group deposition
To Be Published
|
|
5S7W
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with HM000007h | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, Activin receptor type-1, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | XChem group deposition
To Be Published
|
|
5S7Y
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010933a | | Descriptor: | (2S,4R)-1,3-thiazolidine-2,4-diamine, 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | XChem group deposition
To Be Published
|
|
5S84
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010949a | | Descriptor: | 1,2-ETHANEDIOL, 1-[(4R)-1,3-oxazolidin-4-yl]methanamine, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | XChem group deposition
To Be Published
|
|
5S8A
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with NU074484b | | Descriptor: | (4S)-imidazolidine-4-carbonitrile, 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | XChem group deposition
To Be Published
|
|
5S78
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010934a | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, Activin receptor type-1, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | XChem group deposition
To Be Published
|
|
5S7M
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000275d | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, Activin receptor type-1, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | XChem group deposition
To Be Published
|
|
5S7C
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000274c | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, Activin receptor type-1, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | XChem group deposition
To Be Published
|
|
5S7Q
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010944a | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, 5-methyl-1H-tetrazole, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | XChem group deposition
To Be Published
|
|
5S7P
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010937a | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, Activin receptor type-1, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | XChem group deposition
To Be Published
|
|
5S85
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000884c | | Descriptor: | (3R)-1,2-oxazolidin-3-amine, 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | XChem group deposition
To Be Published
|
|
5S7S
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010921a | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, Activin receptor type-1, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | XChem group deposition
To Be Published
|
|
5S8B
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010960a | | Descriptor: | 1,2-ETHANEDIOL, 1lambda~6~-thietane-1,1-dione, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | XChem group deposition
To Be Published
|
|
5S7X
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000376d | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, Activin receptor type-1, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | XChem group deposition
To Be Published
|
|
5S7G
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with XS035844b | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, Activin receptor type-1, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | XChem group deposition
To Be Published
|
|
5S7Z
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with NU074488b | | Descriptor: | 1,2-ETHANEDIOL, 4-bromo-1H-pyrazole, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | XChem group deposition
To Be Published
|
|
5S7K
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010936a | | Descriptor: | (3R)-3-aminobutanamide, 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | XChem group deposition
To Be Published
|
|
5S76
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010916a | | Descriptor: | (2S)-azetidine-2-carboxylic acid, 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | XChem group deposition
To Be Published
|
|
