6SYP
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![BU of 6syp by Molmil](/molmil-images/mine/6syp) | Human DHODH bound to inhibitor IPP/CNRS-A017 | Descriptor: | 2-[4-[2,6-bis(fluoranyl)phenoxy]-5-methyl-3-propan-2-yloxy-pyrazol-1-yl]-5-cyclopropyl-3-fluoranyl-pyridine, Dihydroorotate dehydrogenase, FLAVIN MONONUCLEOTIDE, ... | Authors: | Kraemer, A, Janin, Y, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-09-30 | Release date: | 2019-10-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Optimization of pyrazolo[1,5-a]pyrimidines lead to the identification of a highly selective casein kinase 2 inhibitor Eur.J.Med.Chem., 208, 2020
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6SFK
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![BU of 6sfk by Molmil](/molmil-images/mine/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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6VDB
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![BU of 6vdb by Molmil](/molmil-images/mine/6vdb) | SETD2 in complex with a H3-variant super-substrate peptide | Descriptor: | ALA-PRO-ARG-PHE-GLY-GLY-VAL-MET-ARG-PRO-ASN-ARG, Histone-lysine N-methyltransferase SETD2, S-ADENOSYL-L-HOMOCYSTEINE, ... | Authors: | Beldar, S, Tempel, W, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Jeltsch, A, Min, J, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | Deposit date: | 2019-12-24 | Release date: | 2020-01-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Sequence specificity analysis of the SETD2 protein lysine methyltransferase and discovery of a SETD2 super-substrate. Commun Biol, 3, 2020
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6TT5
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![BU of 6tt5 by Molmil](/molmil-images/mine/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
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6T6D
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![BU of 6t6d by Molmil](/molmil-images/mine/6t6d) | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149 | Descriptor: | 2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide, Activin receptor type I, SULFATE ION | 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: | 2019-10-18 | Release date: | 2019-10-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma. J.Med.Chem., 63, 2020
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6V9T
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![BU of 6v9t by Molmil](/molmil-images/mine/6v9t) | Tudor domain of TDRD3 in complex with a small molecule | Descriptor: | 4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine, Tudor domain-containing protein 3, UNKNOWN ATOM OR ION | Authors: | Li, W, Tempel, W, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2019-12-16 | Release date: | 2019-12-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.154 Å) | Cite: | A small molecule antagonist of SMN disrupts the interaction between SMN and RNAP II. Nat Commun, 13, 2022
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6Y4V
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![BU of 6y4v by Molmil](/molmil-images/mine/6y4v) | Crystal structure of p38 in complex with SR68 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | 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: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6Y3U
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![BU of 6y3u by Molmil](/molmil-images/mine/6y3u) | Crystal structure of PPARgamma in complex with compound (R)-16 | 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, 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: | 2024-01-24 | 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
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6Y6V
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![BU of 6y6v by Molmil](/molmil-images/mine/6y6v) | p38a bound with MCP-81 | Descriptor: | 5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | 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 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6YK7
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![BU of 6yk7 by Molmil](/molmil-images/mine/6yk7) | Crystal structure of p38 in complex with SR43 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Chaikuad, A, Roehm, S, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-05 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6Y24
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![BU of 6y24 by Molmil](/molmil-images/mine/6y24) | Crystal structure of fourth KH domain of FUBP1 | Descriptor: | 1,2-ETHANEDIOL, Far upstream element-binding protein 1 | Authors: | Ni, X, Joerger, A.C, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-14 | Release date: | 2020-03-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Comparative structural analyses and nucleotide-binding characterization of the four KH domains of FUBP1. Sci Rep, 10, 2020
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6Y6H
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![BU of 6y6h by Molmil](/molmil-images/mine/6y6h) | Crystal structure of STK17b (DRAK2) in complex with UNC-AP-194 probe | Descriptor: | 1,2-ETHANEDIOL, 2-[6-(1-benzothiophen-2-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, Serine/threonine-protein kinase 17B | 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 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation. J.Med.Chem., 63, 2020
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6Y4W
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![BU of 6y4w by Molmil](/molmil-images/mine/6y4w) | Crystal structure of p38 in complex with SR69 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | 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: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6Y6F
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![BU of 6y6f by Molmil](/molmil-images/mine/6y6f) | Crystal structure of STK17B (DRAK2) in complex with PKIS43 | Descriptor: | 1,2-ETHANEDIOL, 2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, Serine/threonine-protein kinase 17B | 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 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation. J.Med.Chem., 63, 2020
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5MP0
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![BU of 5mp0 by Molmil](/molmil-images/mine/5mp0) | Human m7GpppN-mRNA Hydrolase (DCP2, NUDT20) Catalytic Domain | Descriptor: | 1,2-ETHANEDIOL, m7GpppN-mRNA hydrolase | Authors: | Mathea, S, Salah, E, Velupillai, S, Tallant, C, Pike, A.C.W, Bushell, S.R, Faust, B, Wang, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Huber, K. | Deposit date: | 2016-12-15 | Release date: | 2017-06-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Human m7GpppN-mRNA Hydrolase (DCP2, NUDT20) Catalytic Domain To Be Published
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4EZA
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![BU of 4eza by Molmil](/molmil-images/mine/4eza) | Crystal structure of the atypical phosphoinositide (aPI) binding domain of IQGAP2 | Descriptor: | Ras GTPase-activating-like protein IQGAP2 | Authors: | Van Aalten, D.M.F, Dixon, M.J, Gray, A, Schenning, M, Agacan, M, Leslie, N.R, Downes, C.P, Batty, I.H, Nedyalkova, L, Tempel, W, Tong, Y, Zhong, N, Crombet, L, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2012-05-02 | Release date: | 2012-05-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | IQGAP Proteins Reveal an Atypical Phosphoinositide (aPI) Binding Domain with a Pseudo C2 Domain Fold. J.Biol.Chem., 287, 2012
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6YHR
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![BU of 6yhr by Molmil](/molmil-images/mine/6yhr) | Crystal structure of Werner syndrome helicase | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Werner syndrome ATP-dependent helicase, ZINC ION | Authors: | Newman, J.A, Gavard, A.E, Savitsky, P, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-03-30 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of the helicase core of Werner helicase, a key target in microsatellite instability cancers. Life Sci Alliance, 4, 2021
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5NKS
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![BU of 5nks by Molmil](/molmil-images/mine/5nks) | Human Dihydropyrimidinase-related Protein 4 (DPYSL4, CRMP3, ULIP-4) | Descriptor: | Dihydropyrimidinase-related protein 4 | Authors: | Mathea, S, Elkins, J.M, Strain-Damerell, C, Salah, E, Borkowska, O, Chalk, R, Burgess-Brown, N, Pinkas, D.M, von Delft, F, Krojer, T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S. | Deposit date: | 2017-03-31 | Release date: | 2017-11-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Human Dihydropyrimidinase-related Protein 4 (DPYSL4, CRMP3, ULIP-4) To Be Published
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6ZF9
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![BU of 6zf9 by Molmil](/molmil-images/mine/6zf9) | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound SSR4 | Descriptor: | 1,2-ETHANEDIOL, 3-ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole, Bromodomain-containing protein 4 | 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 | Last modified: | 2024-01-24 | 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
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6ZGC
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![BU of 6zgc by Molmil](/molmil-images/mine/6zgc) | 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, PHOSPHATE 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 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Saracatinib is an efficacious clinical candidate for fibrodysplasia ossificans progressiva. JCI Insight, 6, 2021
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4GF1
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![BU of 4gf1 by Molmil](/molmil-images/mine/4gf1) | Crystal Structure of Certhrax | Descriptor: | Putative ADP-ribosyltransferase Certhrax, UNKNOWN ATOM OR ION | Authors: | Hong, B.S, Dimov, S, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2012-08-02 | Release date: | 2012-09-26 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Certhrax Toxin, an Anthrax-related ADP-ribosyltransferase from Bacillus cereus. J.Biol.Chem., 287, 2012
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6ZSL
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![BU of 6zsl by Molmil](/molmil-images/mine/6zsl) | Crystal structure of the SARS-CoV-2 helicase at 1.94 Angstrom resolution | Descriptor: | PHOSPHATE ION, SARS-CoV-2 helicase NSP13, ZINC ION | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Arrowsmith, C.H, von Delft, F, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-07-15 | Release date: | 2020-07-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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6ZWR
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![BU of 6zwr by Molmil](/molmil-images/mine/6zwr) | p38a bound with SR92 | Descriptor: | 1,2-ETHANEDIOL, 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, Mitogen-activated protein kinase 14 | 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 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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7A1F
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![BU of 7a1f by Molmil](/molmil-images/mine/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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7A6U
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![BU of 7a6u by Molmil](/molmil-images/mine/7a6u) | Cryo-EM structure of the cytoplasmic domain of human TRPC6 | Descriptor: | Short transient receptor potential channel 6, UNKNOWN ATOM OR ION | Authors: | Grieben, M, Pike, A.C.W, Wang, D, Mukhopadhyay, S.M.M, Chalk, R, Marsden, B.D, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC) | Deposit date: | 2020-08-26 | Release date: | 2020-09-30 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3.62 Å) | Cite: | Cryo-EM structure of the cytoplasmic domain of human TRPC6 TO BE PUBLISHED
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