4AD9
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![BU of 4ad9 by Molmil](/molmil-images/mine/4ad9) | Crystal structure of human LACTB2. | Descriptor: | 1,2-ETHANEDIOL, BETA-LACTAMASE-LIKE PROTEIN 2, ZINC ION | Authors: | Allerston, C.K, Krojer, T, Shrestha, B, Burgess Brown, N, Chalk, R, Elkins, J.M, Filippakopoulos, P, Pike, A.C.W, Muniz, J.R.C, Vollmar, M, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, von Delft, F, Gileadi, O. | Deposit date: | 2011-12-22 | Release date: | 2012-02-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Identification of Lactb2, a Metallo-Beta-Lactamase Protein, as a Human Mitochondrial Endoribonuclease Nucleic Acids Res., 44, 2016
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4AVP
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![BU of 4avp by Molmil](/molmil-images/mine/4avp) | Crystal structure of the DNA-binding domain of human ETV1. | Descriptor: | 1,2-ETHANEDIOL, ETS TRANSLOCATION VARIANT 1 | Authors: | Allerston, C.K, Cooper, C.D.O, Krojer, T, Chaikuad, A, Filippakopoulos, P, Canning, P, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Gileadi, O. | Deposit date: | 2012-05-28 | Release date: | 2012-06-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Structures of the Ets Domains of Transcription Factors Etv1, Etv4, Etv5 and Fev: Determinants of DNA Binding and Redox Regulation by Disulfide Bond Formation. J.Biol.Chem., 290, 2015
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6DXH
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![BU of 6dxh by Molmil](/molmil-images/mine/6dxh) | Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with 4-(4-tert-butylphenyl)-4-oxobutanoate | Descriptor: | 4-(4-tert-butylphenyl)-4-oxobutanoic acid, UNKNOWN ATOM OR ION, Ubiquitin carboxyl-terminal hydrolase 5, ... | Authors: | Harding, R.J, Mann, M.K, Ravichandran, M, Ferreira de Freitas, R, Franzoni, I, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Schapira, M, Structural Genomics Consortium (SGC) | Deposit date: | 2018-06-28 | Release date: | 2018-07-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Small Molecule Antagonists of the USP5 Zinc Finger Ubiquitin-Binding Domain. J.Med.Chem., 62, 2019
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6DXT
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![BU of 6dxt by Molmil](/molmil-images/mine/6dxt) | Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoate | Descriptor: | 1,2-ETHANEDIOL, 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid, UNKNOWN ATOM OR ION, ... | Authors: | Mann, M.K, Harding, R.J, Ravichandran, M, Ferreira de Freitas, R, Franzoni, I, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Schapira, M, Structural Genomics Consortium (SGC) | Deposit date: | 2018-06-29 | Release date: | 2018-08-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of Small Molecule Antagonists of the USP5 Zinc Finger Ubiquitin-Binding Domain. J.Med.Chem., 62, 2019
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6FAE
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![BU of 6fae by Molmil](/molmil-images/mine/6fae) | The Sec7 domain of IQSEC2 (Brag1) in complex with the small GTPase Arf1 | Descriptor: | 1,2-ETHANEDIOL, ADP-ribosylation factor 1, IQ motif and SEC7 domain-containing protein 2 | Authors: | Gray, J, Krojer, T, Fairhead, M, Bountra, C, Arrowsmith, C.H, Edwards, A, Brennan, P, von Delft, F. | Deposit date: | 2017-12-15 | Release date: | 2018-01-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Targeting the Small GTPase Superfamily through their Regulatory Proteins. Angew.Chem.Int.Ed.Engl., 2019
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6FD3
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![BU of 6fd3 by Molmil](/molmil-images/mine/6fd3) | Thiophosphorylated PAK3 kinase domain | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Sorrell, F.J, Wang, D, von Delft, F, Bountra, C, Edwards, A.M, Elkins, J.M. | Deposit date: | 2017-12-21 | Release date: | 2018-01-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Solution structures and biophysical analysis of full-length group A PAKs reveal they are monomeric and auto-inhibited incis. Biochem.J., 476, 2019
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6FT3
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![BU of 6ft3 by Molmil](/molmil-images/mine/6ft3) | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | Descriptor: | 1,2-ETHANEDIOL, 3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol, Bromodomain-containing protein 4 | Authors: | Filippakopoulos, P, Picaud, S, Pike, A.C.W, Krojer, T, Conway, S.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Structural Genomics Consortium (SGC) | Deposit date: | 2018-02-20 | Release date: | 2018-04-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability. Bioorg.Med.Chem., 26, 2018
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6FNU
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![BU of 6fnu by Molmil](/molmil-images/mine/6fnu) | Structure of S. cerevisiae Methylenetetrahydrofolate reductase 1, catalytic domain | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Methylenetetrahydrofolate reductase 1 | Authors: | Kopec, J, Rembeza, E, Bezerra, G.A, Newman, J, Bountra, C, Froese, D.S, Baumgartner, M, Yue, W.W, Structural Genomics Consortium (SGC) | Deposit date: | 2018-02-05 | Release date: | 2018-03-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Structural basis for the regulation of human 5,10-methylenetetrahydrofolate reductase by phosphorylation and S-adenosylmethionine inhibition. Nat Commun, 9, 2018
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6G0Q
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![BU of 6g0q by Molmil](/molmil-images/mine/6g0q) | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated GATA1 peptide (K312ac/K315ac) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Erythroid transcription factor | Authors: | Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | Deposit date: | 2018-03-19 | Release date: | 2018-11-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains. Mol. Cell, 73, 2019
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6G0R
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![BU of 6g0r by Molmil](/molmil-images/mine/6g0r) | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated POLR2A peptide (K775ac/K778ac) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DNA-directed RNA polymerase II subunit RPB1 | Authors: | Filippakopoulos, P, Picaud, S, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | Deposit date: | 2018-03-19 | Release date: | 2018-11-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains. Mol. Cell, 73, 2019
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6G54
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![BU of 6g54 by Molmil](/molmil-images/mine/6g54) | Crystal structure of ERK2 covalently bound to SM1-71 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Mitogen-activated protein kinase 1, ... | Authors: | Chaikuad, A, Suman, R, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-03-29 | Release date: | 2019-02-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Leveraging Compound Promiscuity to Identify Targetable Cysteines within the Kinome. Cell Chem Biol, 26, 2019
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6G57
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![BU of 6g57 by Molmil](/molmil-images/mine/6g57) | Structure of the H1 domain of human KCTD8 | Descriptor: | BTB/POZ domain-containing protein KCTD8 | Authors: | Pinkas, D.M, Bufton, J.C, Strain-Damerell, C.M, Fairhead, M, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2018-03-29 | Release date: | 2019-03-20 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of the H1 domain of human KCTD8 To Be Published
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6G0O
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![BU of 6g0o by Molmil](/molmil-images/mine/6g0o) | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated ATRX peptide (K1030ac/K1033ac) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Transcriptional regulator ATRX | Authors: | Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | Deposit date: | 2018-03-19 | Release date: | 2018-11-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains. Mol. Cell, 73, 2019
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6GES
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![BU of 6ges by Molmil](/molmil-images/mine/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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6GL9
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![BU of 6gl9 by Molmil](/molmil-images/mine/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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6G0P
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![BU of 6g0p by Molmil](/molmil-images/mine/6g0p) | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated E2F1 peptide (K117ac/K120ac) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Transcription factor E2F1 | Authors: | Filippakopoulos, P, Picaud, S, Krojer, T, Sorrell, F, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | Deposit date: | 2018-03-19 | Release date: | 2018-11-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains. Mol. Cell, 73, 2019
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6G0S
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![BU of 6g0s by Molmil](/molmil-images/mine/6g0s) | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated SIRT7 peptide (K272ac/K275ac) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, NAD-dependent protein deacetylase sirtuin-7 | Authors: | Filippakopoulos, P, Picaud, S, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | Deposit date: | 2018-03-19 | Release date: | 2018-11-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains. Mol. Cell, 73, 2019
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6FSY
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![BU of 6fsy by Molmil](/molmil-images/mine/6fsy) | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | Descriptor: | 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol, Bromodomain-containing protein 4 | Authors: | Filippakopoulos, P, Picaud, S, Conway, S.J, Pike, A.C.W, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Structural Genomics Consortium (SGC) | Deposit date: | 2018-02-20 | Release date: | 2018-04-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability. Bioorg.Med.Chem., 26, 2018
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6FT4
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![BU of 6ft4 by Molmil](/molmil-images/mine/6ft4) | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | Descriptor: | 3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol, Bromodomain-containing protein 4 | Authors: | Filippakopoulos, P, Picaud, S, Pike, A.C.W, Krojer, T, Conway, S.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | Deposit date: | 2018-02-20 | Release date: | 2018-04-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability. Bioorg.Med.Chem., 26, 2018
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6GLA
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![BU of 6gla by Molmil](/molmil-images/mine/6gla) | Crystal structure of JAK3 in complex with Compound 11 (FM481) | Descriptor: | (~{E})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]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 (1.92 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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6EIX
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![BU of 6eix by Molmil](/molmil-images/mine/6eix) | Crystal structure of the kinase domain of the Q207E mutant of ACVR1 (ALK2) in complex with a 2-aminopyridine inhibitor K02288 | Descriptor: | 1,2-ETHANEDIOL, 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol, Activin receptor type-1 | Authors: | Williams, E.P, Canning, P, Sanvitale, C.E, Krojer, T, Allerston, C.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2017-09-19 | Release date: | 2017-09-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of the kinase domain of the Q207E mutant of ACVR1 (ALK2) in complex with K02288 To be published
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6GWR
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![BU of 6gwr by Molmil](/molmil-images/mine/6gwr) | Structure of the kinase domain of human DDR1 in complex with a potent and selective inhibitor of DDR1 and DDR2 | Descriptor: | 1,2-ETHANEDIOL, 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide, Epithelial discoidin domain-containing receptor 1, ... | Authors: | Pinkas, D.M, Fox, A.E, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2018-06-25 | Release date: | 2018-08-08 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Design, Synthesis, and Biological Evaluation of 3-(Imidazo[1,2- a]pyrazin-3-ylethynyl)-4-isopropyl- N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)benzamide as a Dual Inhibitor of Discoidin Domain Receptors 1 and 2. J. Med. Chem., 61, 2018
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6H3A
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![BU of 6h3a by Molmil](/molmil-images/mine/6h3a) | Crystal structure of the KAP1 RBCC domain in complex with the SMARCAD1 CUE1 domain. | Descriptor: | SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A containing DEAD/H box 1, Transcription intermediary factor 1-beta, ZINC ION | Authors: | Newman, J.A, Aitkenhead, H, Lim, M, Williams, H.L, Svejstrup, J.Q, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2018-07-17 | Release date: | 2019-06-26 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (5.505 Å) | Cite: | A Ubiquitin-Binding Domain that Binds a Structural Fold Distinct from that of Ubiquitin. Structure, 27, 2019
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6GLB
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![BU of 6glb by Molmil](/molmil-images/mine/6glb) | Crystal structure of JAK3 in complex with Compound 20 (FM484) | Descriptor: | 1,2-ETHANEDIOL, 1-phenylurea, 3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile, ... | 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 (2 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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5O2D
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![BU of 5o2d by Molmil](/molmil-images/mine/5o2d) | PARP14 Macrodomain 2 with inhibitor | Descriptor: | Poly [ADP-ribose] polymerase 14, ~{N}-[2-(9~{H}-carbazol-1-yl)phenyl]methanesulfonamide | Authors: | Uth, K, Schuller, M, Sieg, C, Wang, J, Krojer, T, Knapp, S, Riedels, K, Bracher, F, Edwards, A.M, Arrowsmith, C, Bountra, C, Elkins, J.M, Structural Genomics Consortium (SGC) | Deposit date: | 2017-05-20 | Release date: | 2017-11-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of a Selective Allosteric Inhibitor Targeting Macrodomain 2 of Polyadenosine-Diphosphate-Ribose Polymerase 14. ACS Chem. Biol., 12, 2017
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