4QST
 
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with 1-methylquinolin 2-one | | Descriptor: | 1,2-ETHANEDIOL, 1-METHYLQUINOLIN-2(1H)-ONE, ATPase family AAA domain-containing protein 2, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-06 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
MedChemComm, 5, 2014
|
|
4D6S
 | | crystal structure of human JMJD2D in complex with N-OXALYLGLYCINE and bound 5,6-Dimethylbenzimidazole | | Descriptor: | 1,2-ETHANEDIOL, 5,6-DIMETHYLBENZIMIDAZOLE, DIMETHYL SULFOXIDE, ... | | Authors: | Krojer, T, Vollmar, M, Bradley, A, Crawley, L, Szykowska, A, Burgess-Brown, N, Gileadi, C, Johansson, C, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2014-11-14 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal Structure of Human Jmjd2D in Complex with N-Oxalylglycine and Bound 5,6- Dimethylbenzimidazole
To be Published
|
|
4YLK
 | | Crystal structure of DYRK1A in complex with 10-Chloro-substituted 11H-indolo[3,2-c]quinolone-6-carboxylic acid inhibitor 5s | | Descriptor: | 1,2-ETHANEDIOL, 10-chloro-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | | Authors: | Chaikuad, A, Falke, H, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-03-05 | | Release date: | 2015-03-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | 10-Iodo-11H-indolo[3,2-c]quinoline-6-carboxylic Acids Are Selective Inhibitors of DYRK1A.
J.Med.Chem., 58, 2015
|
|
5U9N
 | | Second Bromodomain of cdg4_1340 from Cryptosporidium parvum, complexed with bromosporine | | Descriptor: | Bromo domain containing protein, Bromosporine, SULFATE ION | | Authors: | Hou, C.F.D, Lin, Y.H, Loppnau, P, Hutchinson, A, Dong, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Hui, R, Walker, J.R, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-12-16 | | Release date: | 2017-01-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Second Bromodomain of cdg4_1340 from Cryptosporidium parvum, complexed with bromosporine
To be published
|
|
3JTK
 | | Crystal Structure of human type-I N-myristoyltransferase with bound myristoyl-CoA and inhibitor DDD90055 | | Descriptor: | (2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidin-4-one, Glycylpeptide N-tetradecanoyltransferase 1, TETRADECANOYL-COA | | Authors: | Qiu, W, Hutchinson, A, Wernimont, A, Lin, Y.-H, Kania, A, Ravichandran, M, Kozieradzki, I, Cossar, D, Schapira, M, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Wyatt, P.G, Ferguson, M.A.J, Frearson, J.A, Brand, S.Y, Robinson, D.A, Bochkarev, A, Hui, R, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-09-12 | | Release date: | 2009-09-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Crystal Structure of human type-I N-myristoyltransferase with bound myristoyl-CoA and inhibitor DDD90055
To be Published
|
|
4QTE
 | | Structure of ERK2 in complex with VTX-11e, 4-{2-[(2-CHLORO-4-FLUOROPHENYL)AMINO]-5-METHYLPYRIMIDIN-4-YL}-N-[(1S)-1-(3-CHLOROPHENYL)-2-HYDROXYETHYL]-1H-PYRROLE-2-CARBOXAMIDE | | Descriptor: | 1,2-ETHANEDIOL, 4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide, CHLORIDE ION, ... | | Authors: | Chaikuad, A, Savitsky, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-07 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics.
Nat.Chem.Biol., 10, 2014
|
|
1PVT
 | | Crystal structure of sugar-phosphate aldolase from Thermotoga maritima | | Descriptor: | sugar-phosphate aldolase | | Authors: | Osipiuk, J, Cuff, M.E, Korolev, O, Skarina, T, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2003-06-28 | | Release date: | 2003-09-23 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of sugar-phosphate aldolase from Thermotoga maritima.
To be Published
|
|
4QTB
 | | Structure of human ERK1 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket | | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Chaikuad, A, Keates, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-07 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics.
Nat.Chem.Biol., 10, 2014
|
|
6T6A
 | | Crystal structure of DYRK1A complexed with KuFal319 (compound 11) | | Descriptor: | 4-chloranyl-5~{H}-cyclohepta[b]indol-10-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-18 | | Release date: | 2019-12-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | [ b ]-Annulated Halogen-Substituted Indoles as Potential DYRK1A Inhibitors.
Molecules, 24, 2019
|
|
4QTA
 | | Structure of human ERK2 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket | | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, ... | | Authors: | Chaikuad, A, Savitsky, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-07 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics.
Nat.Chem.Biol., 10, 2014
|
|
6T1L
 | | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with piperazine-urea derivative 3 | | Descriptor: | 1,2-ETHANEDIOL, Protein ENL, ~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide | | Authors: | Chaikuad, A, Heidenreich, D, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-04 | | Release date: | 2019-11-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1.
Acs Med.Chem.Lett., 10, 2019
|
|
4QTD
 | | Structure of human JNK1 in complex with SCH772984 and the AMPPNP-hydrolysed triphosphate revealing the second type-I binding mode | | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Chaikuad, A, Keates, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-07 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics.
Nat.Chem.Biol., 10, 2014
|
|
6I7Y
 | | Crystal Structure of the first bromodomain of BRD4 in complex with RT56 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, [1-[4-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]phenyl]piperidin-4-yl]-trimethyl-azanium | | Authors: | Picaud, S, Traquete, R, Bernardes, G.J.L, Newman, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-11-19 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Crystal Structure of the first bromodomain of BRD4 in complex with RT56
To Be Published
|
|
1YNB
 | | crystal structure of genomics APC5600 | | Descriptor: | hypothetical protein AF1432 | | Authors: | Dong, A, Skarina, T, Savchenko, A, Pai, E.F, Joachimiak, A, Edwards, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2005-01-24 | | Release date: | 2005-03-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Crystal structure of genomics AF1432 by Sulfur SAD methods
To be Published
|
|
4QUT
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) complexed with Histone H4-K(ac)12 | | Descriptor: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, Histone H4, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-12 | | Release date: | 2014-07-30 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Atad2 is a generalist facilitator of chromatin dynamics in embryonic stem cells.
J Mol Cell Biol, 8, 2016
|
|
4CUU
 | | Crystal structure of human BAZ2B in complex with fragment-6 N09645 | | Descriptor: | (2R)-1,2,3,4-tetrahydroquinoline-2,7-diol, 1,2-ETHANEDIOL, BROMODOMAIN ADJACENT TO ZINC FINGER DOMAIN PROTEIN 2B | | Authors: | Bradley, A.R, Liu, Y, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, von Delft, F. | | Deposit date: | 2014-03-21 | | Release date: | 2014-04-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Crystal Structure of Human Baz2B in Complex with Fragment-6 N09645
To be Published
|
|
6TT5
 | | Crystal structure of DCLRE1C/Artemis | | Descriptor: | 1,2-ETHANEDIOL, NICKEL (II) ION, Protein artemis, ... | | Authors: | Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2019-12-23 | | Release date: | 2020-02-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
Nucleic Acids Res., 49, 2021
|
|
4CUS
 | | Crystal structure of human BAZ2B in complex with fragment-4 N09496 | | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN ADJACENT TO ZINC FINGER DOMAIN PROTEIN 2B, quinolin-4-ol | | Authors: | Bradley, A.R, Liu, Y, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, von Delft, F. | | Deposit date: | 2014-03-21 | | Release date: | 2014-04-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.783 Å) | | Cite: | Crystal Structure of Human Baz2B in Complex with Fragment-4 N09496
To be Published
|
|
4D6R
 | | crystal structure of human JMJD2D in complex with N-OXALYLGLYCINE and bound o-toluenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, LYSINE-SPECIFIC DEMETHYLASE 4D, N-OXALYLGLYCINE, ... | | Authors: | Krojer, T, Vollmar, M, Bradley, A, Crawley, L, Szykowska, A, Burgess-Brown, N, Gileadi, C, Johansson, C, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2014-11-14 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.398 Å) | | Cite: | Crystal Structure of Human Jmjd2D in Complex with N-Oxalylglycine and Bound O-Toluenesulfonamide
To be Published
|
|
4D6Q
 | | crystal structure of human JMJD2D in complex with 2,4-PDCA | | Descriptor: | 1,2-ETHANEDIOL, LYSINE-SPECIFIC DEMETHYLASE 4D, NICKEL (II) ION, ... | | Authors: | Krojer, T, Vollmar, M, Bradley, A, Crawley, L, Szykowska, A, Burgess-Brown, N, Gileadi, C, Johansson, C, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2014-11-14 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.292 Å) | | Cite: | Crystal Structure of Human Jmjd2D in Complex with 2,4-Pdca
To be Published
|
|
4CUQ
 | | Crystal structure of human BAZ2B in complex with fragment-2 N09594 | | Descriptor: | 4-[(3S)-3-hydroxy-3-methoxypropyl]phenol, BROMODOMAIN ADJACENT TO ZINC FINGER DOMAIN PROTEIN 2B | | Authors: | Bradley, A.R, Liu, Y, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, von Delft, F. | | Deposit date: | 2014-03-21 | | Release date: | 2014-04-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Crystal Structure of Human Baz2B in Complex with Fragment-2 N09594
To be Published
|
|
5T6I
 | | CRYSTAL STRUCTURE OF TGCDPK1 FROM TOXOPLASMA GONDII COMPLEXED WITH 5GB | | Descriptor: | 4-(3-methylphenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine, Calmodulin-domain protein kinase 1 | | Authors: | Jiang, D.Q, Tempel, W, Walker, J.R, El Bakkouri, M, Loppnau, P, Graslund, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hui, R, Lovato, D.V, Osman, K.T, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-01 | | Release date: | 2016-11-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal Structure of CDPK1 from toxoplasma gondii complexed with SGC-1-19
to be published
|
|
4CUP
 | | Crystal structure of human BAZ2B in complex with fragment-1 N09421 | | Descriptor: | 4-Fluorobenzamidoxime, BROMODOMAIN ADJACENT TO ZINC FINGER DOMAIN PROTEIN 2B, METHANOL | | Authors: | Bradley, A.R, Liu, Y, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, von Delft, F. | | Deposit date: | 2014-03-21 | | Release date: | 2014-04-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal Structure of Human Baz2B in Complex with Fragment-1 N09421
To be Published
|
|
7B6M
 | | Crystal structure of MurE from E.coli in complex with Z1198948504 | | Descriptor: | 1,2-ETHANEDIOL, N-[2-(2,5-Dioxopyrrolidin-1-yl)ethyl]-3-methylbenzamide, UDP-N-acetylmuramoyl-L-alanyl-D-glutamate-2,6-diaminopimelate ligase | | Authors: | Koekemoer, L, Steindel, M, Fairhead, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Krojer, T, Structural Genomics Consortium (SGC), Structural Genomics Consortium for Research on Gene Expression (SGCGES) | | Deposit date: | 2020-12-07 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Crystal structure of MurE from E.coli
To Be Published
|
|
7B6N
 | | Crystal structure of MurE from E.coli in complex with Z757284952 | | Descriptor: | 1,2-ETHANEDIOL, N-(2-(2,4-dioxothiazolidin-3-yl)ethyl)-3-methylbenzamide, UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase | | Authors: | Koekemoer, L, Steindel, M, Fairhead, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Krojer, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-07 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Crystal structure of MurE from E.coli
To Be Published
|
|
