4Z0R
 
 | | Crystal Structure of the CW domain of ZCWPW2 mutant F78R in complex with histone H3 peptide | | Descriptor: | 1,2-ETHANEDIOL, Histone H3.1, SULFATE ION, ... | | Authors: | Liu, Y, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-03-26 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal Structure of the CW domain of ZCWPW2 mutant F78R in complex with histone H3 peptide
To be Published
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7KYX
 | | Crystal structure of human CORO6 | | Descriptor: | Coronin-6, UNKNOWN ATOM OR ION | | Authors: | Zeng, H, Dong, A, Loppnau, P, Hutchinson, A, Seitova, A, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-09 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Crystal structure of human CORO6
To Be Published
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4YLJ
 | | Crystal structure of DYRK1A in complex with 10-Iodo-substituted 11H-indolo[3,2-c]quinoline-6-carboxylic acid inhibitor 5j | | Descriptor: | 10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | | Authors: | Chaikuad, A, Falke, H, Nowak, R, 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 (2.58 Å) | | Cite: | 10-Iodo-11H-indolo[3,2-c]quinoline-6-carboxylic Acids Are Selective Inhibitors of DYRK1A.
J.Med.Chem., 58, 2015
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6VXR
 | | Structure of Maternal embryonic leucine zipper kinase bound to LDSM276 | | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, 1,2-ETHANEDIOL, Maternal embryonic leucine zipper kinase | | Authors: | Counago, R.M, Takarada, J.E, dos Reis, C.V, Gama, F.H, Azevedo, H, Mascarello, A, Guimaraes, C.R, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-24 | | Release date: | 2020-07-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of Maternal embryonic leucine zipper kinase bound to LDSM276
To Be Published
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6VYC
 | | Crystal structure of WD-repeat domain of human WDR91 | | Descriptor: | UNKNOWN ATOM OR ION, WD repeat-containing protein 91 | | Authors: | Halabelian, L, Hutchinson, A, Li, Y, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-26 | | Release date: | 2020-03-25 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine Learning.
J.Med.Chem., 66, 2023
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6W3Z
 | | Crystal Structure of Brugia malayi Deoxyhypusine synthase (DHPS) | | Descriptor: | BMA-DHPS-1, isoform a, CHLORIDE ION, ... | | Authors: | Santiago, A.S, dos Reis, C.V, Ramos, P.Z, Klippel, H.A, Silva, S.F, Zanelli, C.F, Massirer, K.B, Arruda, P, Edwards, A.M, Counago, R.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-09 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural features and development of an assay platform of the parasite target deoxyhypusine synthase of Brugia malayi and Leishmania major.
Plos Negl Trop Dis, 14, 2020
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6GES
 | | Crystal structure of ERK1 covalently bound to SM1-71 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 3, N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide, ... | | Authors: | Chaikuad, A, Suman, R, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-04-27 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Leveraging Compound Promiscuity to Identify Targetable Cysteines within the Kinome.
Cell Chem Biol, 26, 2019
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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
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5TCK
 | | Second Bromodomain from Leishmania donovani LdBPK.091320 complexed with Bromosporine | | Descriptor: | 1,2-ETHANEDIOL, BETA-MERCAPTOETHANOL, Bromosporine, ... | | Authors: | Lin, L.-H, Hou, C.F.D, Loppnau, P, Dong, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Hui, R, Walker, J.R, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-15 | | Release date: | 2016-11-09 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Second Bromodomain from Leishmania donovani LdBPK.091320 complexed with Bromosporine
To Be Published
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6XKB
 | | Crystal structure of SR-related and CTD-associated factor 4(SCAF4-CID)with peptide S2,S5p-CTD | | Descriptor: | S2,S5p-CTD peptide, SR-related and CTD-associated factor 4, UNKNOWN ATOM OR ION | | Authors: | Zhou, M.Q, Dong, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-06-26 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis for the recognition of the S2, S5-phosphorylated RNA polymerase II CTD by the mRNA anti-terminator protein hSCAF4.
Febs Lett., 596, 2022
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2REX
 | | Crystal structure of the effector domain of PLXNB1 bound with Rnd1 GTPase | | Descriptor: | CALCIUM ION, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Tong, Y, Tempel, W, Shen, L, Arrowsmith, C.H, Edwards, A.M, Sundstrom, M, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-09-27 | | Release date: | 2007-11-20 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of the effector domain of PLXNB1 bound with Rnd1 GTPase.
To be Published
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4YWQ
 | | Crystal structure of the ROQ domain of human Roquin-1 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Dong, A, Zhang, Q, Li, Y, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Tong, Y, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-03-20 | | Release date: | 2015-04-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of the ROQ domain of human Roquin-1
To be Published
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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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6SFI
 | | Crystal structure of p38 alpha in complex with compound 75 (MCP33) | | Descriptor: | Mitogen-activated protein kinase 14, ~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-08-01 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors.
J.Med.Chem., 62, 2019
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6SFJ
 | | Crystal structure of p38 alpha in complex with compound 77 (MCP41) | | Descriptor: | Mitogen-activated protein kinase 14, ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-08-01 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors.
J.Med.Chem., 62, 2019
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4Z6H
 | | Crystal structure of BRD9 bromodomain in complex with a valerolactam quinolone ligand | | Descriptor: | 1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1H)-one, Bromodomain-containing protein 9 | | Authors: | Tallant, C, Structural Genomics Consortium (SGC), Clark, P.G.K, Vieira, L.C.C, Krojer, T, Nunez-Alonso, G, Picaud, S, Fedorov, O, Dixon, D.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S. | | Deposit date: | 2015-04-05 | | Release date: | 2015-05-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | LP99: Discovery and Synthesis of the First Selective BRD7/9 Bromodomain Inhibitor.
Angew.Chem.Int.Ed.Engl., 54, 2015
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7AQB
 | | Crystal structure of human mitogen activated protein kinase 6 (MAPK6) | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Mitogen-activated protein kinase 6 | | Authors: | Filippakopoulos, P, Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-10-20 | | Release date: | 2020-11-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal Structure and Inhibitor Identifications Reveal Targeting Opportunity for the Atypical MAPK Kinase ERK3.
Int J Mol Sci, 21, 2020
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6SFK
 | | Crystal structure of p38 alpha in complex with compound 81 (MCP42) | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 14, ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-08-01 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors.
J.Med.Chem., 62, 2019
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7B0T
 | | Crystal structure of MLLT1 YEATS domain T3 mutant in complex with benzimidazole-amide based compound 1 | | Descriptor: | 1,2-ETHANEDIOL, 3-iodanyl-4-methyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, Protein ENL | | Authors: | Ni, X, Chaikuad, A, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-21 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure and Inhibitor Binding Characterization of Oncogenic MLLT1 Mutants.
Acs Chem.Biol., 16, 2021
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7B10
 | | Crystal structure of MLLT1 YEATS domain T1 mutant in complex with benzimidazole-amide based compound 1 | | Descriptor: | 1,2-ETHANEDIOL, 3-iodanyl-4-methyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, IODIDE ION, ... | | Authors: | Chaikuad, A, Ni, X, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-23 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structure and Inhibitor Binding Characterization of Oncogenic MLLT1 Mutants.
Acs Chem.Biol., 16, 2021
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6T28
 | | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 19 (CS640) | | Descriptor: | 1,2-ETHANEDIOL, 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide, Calcium/calmodulin-dependent protein kinase type 1D, ... | | Authors: | Kraemer, A, Sorrell, F, Butterworth, S, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-08 | | Release date: | 2019-11-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of Highly Selective Inhibitors of Calmodulin-Dependent Kinases That Restore Insulin Sensitivity in the Diet-Induced Obesityin VivoMouse Model.
J.Med.Chem., 63, 2020
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4Z6I
 | | Crystal structure of BRD9 bromodomain in complex with a substituted valerolactam quinolone ligand | | Descriptor: | Bromodomain-containing protein 9, tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate | | Authors: | Tallant, C, Structural Genomics Consortium (SGC), Clark, P.G.K, Vieira, L.C.C, Newman, J.A, Krojer, T, Nunez-Alonso, G, Picaud, S, Fedorov, O, Dixon, D.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S. | | Deposit date: | 2015-04-05 | | Release date: | 2015-05-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | LP99: Discovery and Synthesis of the First Selective BRD7/9 Bromodomain Inhibitor.
Angew.Chem.Int.Ed.Engl., 54, 2015
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6T6B
 | | Crystal structure of PPARgamma in complex with compound 16 (MF27) | | Descriptor: | (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Ni, X, Hanke, T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-18 | | Release date: | 2019-12-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A Selective Modulator of Peroxisome Proliferator-Activated Receptor gamma with an Unprecedented Binding Mode.
J.Med.Chem., 63, 2020
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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
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6GL9
 | | Crystal structure of JAK3 in complex with Compound 10 (FM475) | | Descriptor: | (~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile, 1,2-ETHANEDIOL, 1-phenylurea, ... | | Authors: | Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-05-23 | | Release date: | 2018-06-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold.
J. Med. Chem., 61, 2018
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