6OGK
 
 | | MeCP2 MBD in complex with DNA | | Descriptor: | CALCIUM ION, DNA (5'-D(*CP*GP*GP*AP*GP*TP*GP*TP*AP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*TP*AP*(5CM)P*AP*CP*TP*CP*CP*G)-3'), ... | | Authors: | Lei, M, Tempel, W, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Min, J, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-04-02 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Plasticity at the DNA recognition site of the MeCP2 mCG-binding domain.
Biochim Biophys Acta Gene Regul Mech, 1862, 2019
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3FL7
 | | Crystal structure of the human ephrin A2 ectodomain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Ephrin receptor, ... | | Authors: | Walker, J.R, Yermekbayeva, L, Seitova, A, Butler-Cole, C, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-12-18 | | Release date: | 2009-01-27 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Architecture of Eph receptor clusters.
Proc.Natl.Acad.Sci.USA, 107, 2010
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6OOV
 | | Crystal structure of HMCES SRAP domain in complex with palindromic 3' overhang DNA | | Descriptor: | DNA (5'-D(*CP*AP*AP*CP*GP*TP*TP*GP*TP*TP*TP*TP*T)-3'), Embryonic stem cell-specific 5-hydroxymethylcytosine-binding protein, UNKNOWN ATOM OR ION | | Authors: | Halabelian, L, Zeng, H, Li, Y, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-04-23 | | Release date: | 2019-05-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of HMCES SRAP domain in complex with palindromic 3' overhang DNA
To Be Published
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4GPJ
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a isoxazolylbenzimidazole ligand | | Descriptor: | (1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Heightman, T.D, Brennan, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-08-21 | | Release date: | 2012-10-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The design and synthesis of 5- and 6-isoxazolylbenzimidazoles as selective inhibitors of the BET bromodomains.
Medchemcomm, 4, 2013
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6UPT
 | | Tudor Domain of Tumor suppressor p53BP1 with MFP-2706 | | Descriptor: | 2-((2-chlorobenzyl)thio)-4,5-dihydro-1H-imidazole, TP53-binding protein 1, UNKNOWN ATOM OR ION | | Authors: | The, J, Dong, A, Headey, S, Gunzburg, M, Doak, B, James, L.I, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-18 | | Release date: | 2019-11-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Tudor Domain of Tumor suppressor p53BP1 with MFP-2706
to be published
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5JUW
 | | complex of Dot1l with SS148 | | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Yu, W, Tempel, W, Li, Y, Spurr, S.S, Bayle, E.D, Fish, P.V, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-05-10 | | Release date: | 2016-06-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Complex of Dot1l with SS148
To Be Published
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6OGN
 | | Crystal structure of mouse protein arginine methyltransferase 7 in complex with SGC8158 chemical probe | | Descriptor: | 5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine, Protein arginine N-methyltransferase 7, UNKNOWN ATOM OR ION, ... | | Authors: | Halabelian, L, Dong, A, Zeng, H, Li, Y, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-04-03 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Pharmacological inhibition of PRMT7 links arginine monomethylation to the cellular stress response.
Nat Commun, 11, 2020
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4HC4
 | | Human HMT1 hnRNP methyltransferase-like protein 6 (S. cerevisiae) | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Protein arginine N-methyltransferase 6, ... | | Authors: | Dong, A, Zeng, H, He, H, El Bakkouri, M, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural basis of arginine asymmetrical dimethylation by PRMT6.
Biochem. J., 473, 2016
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6VA5
 | | Tudor Domain of Tumor suppressor p53BP1 with MFP-4184 | | Descriptor: | 2-(4-methylpiperazin-1-yl)aniline, GLYCEROL, SULFATE ION, ... | | Authors: | Zeng, H, Dong, A, Headey, S, Gunzburg, M, Doak, B, James, L.I, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-12-16 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Tudor Domain of Tumor suppressor p53BP1 with MFP-4184
to be published
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4H12
 | | The crystal structure of methyltransferase domain of human SET domain-containing protein 2 in complex with S-adenosyl-L-homocysteine | | Descriptor: | CHLORIDE ION, Histone-lysine N-methyltransferase SETD2, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | Amaya, M.F, Dong, A, Zeng, H, Mackenzie, F, Bunnage, M, Weigelt, J, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-10 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Sinefungin Derivatives as Inhibitors and Structure Probes of Protein Lysine Methyltransferase SETD2.
J.Am.Chem.Soc., 134, 2012
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5KE3
 | | Crystal structure of SETDB1 Tudor domain in complex with fragment MRT0181a | | Descriptor: | (S)-N-(furan-2-ylmethyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide, BETA-MERCAPTOETHANOL, Histone-lysine N-methyltransferase SETDB1, ... | | Authors: | Dong, A, Iqbal, A, Mader, P, Dobrovetsky, E, Ferreira de Freitas, R, Walker, J.R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Schapira, M, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-09 | | Release date: | 2016-08-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of SETDB1 Tudor domain in complex with fragment MRT0181a
to be published
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7A21
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2158 | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, Activin receptor type I, ... | | 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: | 2020-08-14 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2153
To Be Published
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8OTV
 | | Crystal structure of NUDT14 complexed with novel compound | | Descriptor: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Balikci, E, Feyerherm, C, Bradshaw, W, Seupel, R, Brennan, P.E, Bountra, C, von Delft, F, Huber, K, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-04-21 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Unexpected Noncovalent Off-Target Activity of Clinical BTK Inhibitors Leads to Discovery of a Dual NUDT5/14 Antagonist.
J.Med.Chem., 67, 2024
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6ZU8
 | | Crystal structure of human Brachyury G177D variant in complex with Afatinib | | Descriptor: | Brachyury protein, N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide, ZINC ION | | Authors: | Newman, J.A, Gavard, A.E, Shrestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-07-21 | | Release date: | 2020-08-05 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of human Brachyury G177D variant in complex with Afatinib
To Be Published
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4MEQ
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 5-methyl-triazolopyrimidine ligand | | Descriptor: | 1,2-ETHANEDIOL, 5-methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, Vidler, L.R, Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Hoelder, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-08-27 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening.
J.Med.Chem., 56, 2013
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3GGF
 | | Crystal structure of human Serine/threonine-protein kinase MST4 in complex with an quinazolin | | Descriptor: | CADMIUM ION, Serine/threonine-protein kinase MST4, [4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE | | Authors: | Chaikuad, A, Rellos, P, Eidarus, S, Das, S, Pike, A.C.W, Sethi, R, Fedorov, O, Savitsky, P, Roos, A.K, Filippakopoulos, P, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, von Delft, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-02-27 | | Release date: | 2009-03-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural comparison of human mammalian ste20-like kinases
Plos One, 5, 2010
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7A1F
 | | Crystal structure of human 5' exonuclease Appollo in complex with 5'dAMP | | Descriptor: | 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE, 5' exonuclease Apollo, FE (III) ION, ... | | Authors: | Newman, J.A, Baddock, H.T, Mukhopadhyay, S.M.M, Burgess-Brown, N.A, von Delft, F, Arrowshmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-08-12 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A phosphate binding pocket is a key determinant of exo- versus endo-nucleolytic activity in the SNM1 nuclease family.
Nucleic Acids Res., 49, 2021
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6Y5V
 | | Structure of Human Potassium Chloride Transporter KCC3b (S45D/T940D/T997D) in KCl | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 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 | | 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: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (4.08 Å) | | Cite: | Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters.
Embo J., 40, 2021
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6Y41
 | | Fibrinogen-like globe domain of human ANGPTL2 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Angiopoietin-related protein 2, ... | | Authors: | Coker, J.A, Krojer, T, Mutisya, J.M, Arrowsmith, C.H, Bountra, C, Midwood, K.S, Yue, W.W, Marsden, B.D, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-19 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Fibrinogen-like globe domain of human ANGPTL2
To Be Published
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5J3U
 | | Co-crystal structure of the regulatory domain of Toxoplasma gondii PKA with cAMP | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, GLYCEROL, Protein Kinase A | | Authors: | El Bakkouri, M, Walker, J.R, Tempel, W, Loppnau, P, Graslund, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hui, R, Lin, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-03-31 | | Release date: | 2016-04-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Co-crystal structure of the regulatory domain of Toxoplasma gondii PKA with cAMP
To Be Published
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3G2F
 | | Crystal structure of the kinase domain of bone morphogenetic protein receptor type II (BMPR2) at 2.35 A resolution | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Bone morphogenetic protein receptor type-2, ... | | Authors: | Chaikuad, A, Thangaratnarajah, C, Roos, A.K, Filippakopoulos, P, Salah, E, Phillips, C, Keates, T, Fedorov, O, Chalk, R, Petrie, K, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-01-31 | | Release date: | 2009-02-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural consequences of BMPR2 kinase domain mutations causing pulmonary arterial hypertension.
Sci Rep, 9, 2019
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6Y7F
 | | Crystal structure of human ELOVL fatty acid elongase 7 (ELOVL7) | | Descriptor: | CHLORIDE ION, Elongation of very long chain fatty acids protein 7, 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
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3OP5
 | | Human vaccinia-related kinase 1 | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Serine/threonine-protein kinase VRK1, ... | | Authors: | Allerston, C.K, Uttarkar, S, Savitsky, P, Elkins, J.M, Filippakopoulos, P, Krojer, T, Rellos, P, Fedorov, O, Eswaran, J, Brenner, B, Keates, T, Das, S, King, O, Chalk, R, Berridge, G, von Delft, F, Gileadi, O, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-08-31 | | Release date: | 2010-09-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural characterization of human Vaccinia-Related Kinases (VRK) bound to small-molecule inhibitors identifies different P-loop conformations.
Sci Rep, 7, 2017
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5W9E
 | | Toxoplasma Gondii CDPK1 in complex with inhibitor GXJ-186 | | Descriptor: | 1-tert-butyl-3-[(3-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-domain protein kinase 1 | | Authors: | El Bakkouri, M, Lovato, D, Loppnau, P, Lin, Y.H, Rutaganaria, F, Lopez, M.S, Shokat, L, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Sibley, D, Hui, R, Walker, J.R. | | Deposit date: | 2017-06-23 | | Release date: | 2017-08-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Toxoplasma Gondii CDPK1 in complex with inhibitor GXJ-186
To be published
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6T8N
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K3007 | | Descriptor: | 1,2-ETHANEDIOL, Activin receptor type I, DIMETHYL SULFOXIDE, ... | | Authors: | Adamson, R.J, Williams, E.P, Bonomo, S, Rankin, S, Bacos, D, Rae, A, Cramp, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2019-10-24 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K3007
To Be Published
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