5EAR
 
 | | Crystal structure of human WDR5 in complex with compound 9d | | Descriptor: | 1,2-ETHANEDIOL, N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide, SULFATE ION, ... | | Authors: | DONG, A, DOMBROVSKI, L, SMIL, D, GETLIK, M, BOLSHAN, Y, WALKER, J.R, SENISTERRA, G, PODA, G, AL-AWAR, R, SCHAPIRA, M, VEDADI, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-10-16 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1).
J. Med. Chem., 59, 2016
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4ER5
 | | Crystal structure of human DOT1L in complex with 2 molecules of EPZ004777 | | Descriptor: | 7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Scopton, A, Li, Y, Nguyen, K.T, Federation, A, Marineau, J, Qi, J, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-04-19 | | Release date: | 2012-05-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Nat Commun, 3, 2012
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4E47
 | | SET7/9 in complex with inhibitor (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6- sulfonamide and S-adenosylmethionine | | Descriptor: | (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide, BETA-MERCAPTOETHANOL, Histone-lysine N-methyltransferase SETD7, ... | | Authors: | Walker, J.R, Ouyang, H, Dong, A, Fish, P, Cook, A, Barsyte, D, Vedadi, M, Tatlock, J, Owen, D, Bunnage, M, Bountra, C, Weigelt, J, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-03-12 | | Release date: | 2012-03-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Setd7 in Complex with Inhibitor and SAM
To be Published
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4ER3
 | | Crystal Structure of Human DOT1L in complex with inhibitor EPZ004777 | | Descriptor: | 1,2-ETHANEDIOL, 7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Histone-lysine N-methyltransferase, ... | | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Scopton, A, Li, Y, Nguyen, K.T, Federation, A, Marineau, J, Qi, J, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-04-19 | | Release date: | 2012-05-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Nat Commun, 3, 2012
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4ER6
 | | Crystal structure of human DOT1L in complex with inhibitor SGC0946 | | Descriptor: | 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, BROMIDE ION, Histone-lysine N-methyltransferase, ... | | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Scopton, A, Li, Y, Nguyen, K.T, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-04-19 | | Release date: | 2012-05-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Nat Commun, 3, 2012
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4EQZ
 | | Crystal structure of human DOT1L in complex with inhibitor FED2 | | Descriptor: | 5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]adenosine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Li, Y, Nguyen, K.T, Federation, A, Marineau, J, Qi, J, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-04-19 | | Release date: | 2012-05-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Nat Commun, 3, 2012
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4ER0
 | | Crystal Structure of human DOT1L in complex with inhibitor FED1 | | Descriptor: | 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Li, Y, Nguyen, K.T, Federation, A, Marineau, J, Qi, J, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-04-19 | | Release date: | 2012-05-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Nat Commun, 3, 2012
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4ER7
 | | Crystal Structure of human DOT1L in complex with inhibitor SGC0947 | | Descriptor: | 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, GLYCEROL, Histone-lysine N-methyltransferase, ... | | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Scopton, A, Li, Y, Nguyen, K.T, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-04-19 | | Release date: | 2012-05-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Nat Commun, 3, 2012
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3RJW
 | | Crystal structure of histone lysine methyltransferase g9a with an inhibitor | | Descriptor: | 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine, Histone-lysine N-methyltransferase EHMT2, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | Dong, A, Wasney, G.A, Tempel, W, Liu, F, Barsyte, D, Allali-Hassani, A, Chen, X, Chau, I, Hajian, T, Senisterra, G, Chavda, N, Arora, K, Siarheyeva, A, Kireev, D.B, Herold, J.M, Bochkarev, A, Bountra, C, Weigelt, J, Edwards, A.M, Frye, S.V, Arrowsmith, C.H, Brown, P.J, Jin, J, Vedadi, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-04-15 | | Release date: | 2011-05-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | A chemical probe selectively inhibits G9a and GLP methyltransferase activity in cells.
Nat.Chem.Biol., 7, 2011
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3SMQ
 | | Crystal structure of protein arginine methyltransferase 3 | | Descriptor: | 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohex-1-en-1-yl)ethyl]urea, CHLORIDE ION, Protein arginine N-methyltransferase 3, ... | | Authors: | Dobrovetsky, E, Dong, A, Walker, J.R, Siarheyeva, A, Senisterra, G, Wasney, G.A, Smil, D, Bolshan, Y, Nguyen, K.T, Allali-Hassani, A, Hajian, T, Poda, G, Bountra, C, Weigelt, J, Edwards, A.M, Al-Awar, R, Brown, P.J, Schapira, M, Arrowsmith, C.H, Vedadi, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-06-28 | | Release date: | 2011-08-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | An allosteric inhibitor of protein arginine methyltransferase 3.
Structure, 20, 2012
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3SMR
 | | Crystal structure of human WD repeat domain 5 with compound | | Descriptor: | 1,2-ETHANEDIOL, 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide, UNKNOWN ATOM OR ION, ... | | Authors: | Dong, A, Dombrovski, L, Wasney, G.A, Tempel, W, Senisterra, G, Bolshan, Y, Smil, D, Nguyen, K.T, Hajian, T, Poda, G, Al-Awar, R, Bountra, C, Weigelt, J, Edwards, A.M, Brown, P.J, Schapira, M, Arrowsmith, C.H, Vedadi, M, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-06-28 | | Release date: | 2011-08-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Small-molecule inhibition of MLL activity by disruption of its interaction with WDR5.
Biochem. J., 449, 2013
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3SX0
 | | Crystal structure of Dot1l in complex with a brominated SAH analog | | Descriptor: | (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name), Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Yu, W, Tempel, W, Smil, D, Schapira, M, Li, Y, Vedadi, M, Nguyen, K.T, Wernimont, A.K, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-07-14 | | Release date: | 2011-07-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Bromo-deaza-SAH: a potent and selective DOT1L inhibitor.
Bioorg. Med. Chem., 21, 2013
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5T5G
 | | human SETD8 in complex with MS2177 | | Descriptor: | 7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine, N-lysine methyltransferase KMT5A, UNKNOWN ATOM OR ION | | Authors: | Yu, W, Tempel, W, Babault, N, Ma, A, Butler, K.V, Jin, J, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-08-30 | | Release date: | 2016-09-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of a Covalent Inhibitor of the SET Domain-Containing Protein 8 (SETD8) Lysine Methyltransferase.
J. Med. Chem., 59, 2016
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6XCG
 | | Histone-lysine N-methyltransferase NSD2-PWWP1 with compound UNC6934 | | Descriptor: | Histone-lysine N-methyltransferase NSD2, N-cyclopropyl-3-oxo-N-({4-[(pyrimidin-4-yl)carbamoyl]phenyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide, UNKNOWN ATOM OR ION | | Authors: | Zhou, M.Q, Dong, A, Ingerman, L.A, Hanley, R.P, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-06-08 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | A chemical probe targeting the PWWP domain alters NSD2 nucleolar localization.
Nat.Chem.Biol., 18, 2022
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6MBZ
 | | Structure of Transcription Factor | | Descriptor: | Signal transducer and activator of transcription 5B | | Authors: | Seo, H.-S, Dhe-Paganon, S. | | Deposit date: | 2018-08-30 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.21 Å) | | Cite: | Structural and functional consequences of the STAT5BN642Hdriver mutation.
Nat Commun, 10, 2019
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7SSE
 | | Crystal structure of the WDR domain of human DCAF1 in complex with CYCA-117-70 | | Descriptor: | DDB1- and CUL4-associated factor 1, N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine | | Authors: | Kimani, S, Owen, J, Li, A, Dong, A, Li, Y, Hutchinson, A, Seitova, A, Shahani, V.M, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-11-10 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Discovery of a Novel DCAF1 Ligand Using a Drug-Target Interaction Prediction Model: Generalizing Machine Learning to New Drug Targets.
J.Chem.Inf.Model., 63, 2023
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5JJZ
 | | Chromo domain of human Chromodomain Protein, Y-Like 2 | | Descriptor: | Chromodomain Y-like protein 2, LYS-LYS-LYS-ALA-ARG-MLY-SER-ALA-GLY-ALA-ALA-LYS-TYR | | Authors: | DONG, A, DOMBROVSKI, L, LOPPNAU, P, TEMPEL, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, MIN, J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-04-25 | | Release date: | 2016-05-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The crystal structure of CDYL2 domain of human CDYL2 protein
to be published
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7UFV
 | | Crystal structure of the WDR domain of human DCAF1 in complex with OICR-6766 | | Descriptor: | (3P)-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-(2-fluorophenyl)-1H-pyrazole-4-carboxamide, DDB1- and CUL4-associated factor 1, UNKNOWN ATOM OR ION | | Authors: | Kimani, S, Li, A, Li, Y, Dong, A, Hutchinson, A, Seitova, A, Wilson, B, Al-Awar, R, Vedadi, M, Brown, P, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-03-23 | | Release date: | 2022-05-04 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of Nanomolar DCAF1 Small Molecule Ligands.
J.Med.Chem., 66, 2023
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5XPI
 | | Structure of UHRF1 TTD in complex with NV01 | | Descriptor: | E3 ubiquitin-protein ligase UHRF1, N-[3-(diethylamino)propyl]-2-(12-methyl-9-oxidanylidene-5-thia-1,10,11-triazatricyclo[6.4.0.0^2,6]dodeca-2(6),3,7,11-tetraen-10-yl)ethanamide | | Authors: | Luo, X, Zhao, K. | | Deposit date: | 2017-06-02 | | Release date: | 2018-04-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of Small-Molecule Antagonists of the H3K9me3 Binding to UHRF1 Tandem Tudor Domain
SLAS Discov, 23, 2018
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7W30
 | | Tudor domain of SMN in complex with a small molecule | | Descriptor: | 1,2-dimethylquinolin-4-imine, Survival motor neuron protein, UNKNOWN ATOM OR ION | | Authors: | Li, W, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Liu, Y, Min, J. | | Deposit date: | 2021-11-24 | | Release date: | 2022-10-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A small molecule antagonist of SMN disrupts the interaction between SMN and RNAP II.
Nat Commun, 13, 2022
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7W2P
 | | Tudor domain of SMN in complex with a small molecule | | Descriptor: | 2-[(4-fluorophenyl)methyl]-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7)-dien-8-imine, MAGNESIUM ION, Survival motor neuron protein, ... | | Authors: | Li, W, Arrowsmith, C.H, Edwards, A.M, Liu, Y, Min, J. | | Deposit date: | 2021-11-24 | | Release date: | 2022-10-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | A small molecule antagonist of SMN disrupts the interaction between SMN and RNAP II.
Nat Commun, 13, 2022
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1GWX
 | | MOLECULAR RECOGNITION OF FATTY ACIDS BY PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS | | Descriptor: | 2-(4-{3-[1-[2-(2-CHLORO-6-FLUORO-PHENYL)-ETHYL]-3-(2,3-DICHLORO-PHENYL)-UREIDO]-PROPYL}-PHENOXY)-2-METHYL-PROPIONIC ACID, PROTEIN (PPAR-DELTA) | | Authors: | Xu, H.E, Lambert, M.H, Montana, V.G, Park, D.J, Blanchard, S, Brown, P, Sternbach, D, Lehmann, J, Bruce, G.W, Willson, T.M, Kliewer, S.A, Milburn, M.V. | | Deposit date: | 1999-03-17 | | Release date: | 2000-03-17 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular recognition of fatty acids by peroxisome proliferator-activated receptors.
Mol.Cell, 3, 1999
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8F4S
 | | Crystal Structure of the SARS-CoV-2 2'-O-Methyltransferase with Compound 5a bound to the Cryptic Pocket of nsp16 | | Descriptor: | 2'-O-methyltransferase, 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol, FORMIC ACID, ... | | Authors: | Minasov, G, Shuvalova, L, Brunzelle, J.S, Rosas-Lemus, M, Kiryukhina, O, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID) | | Deposit date: | 2022-11-11 | | Release date: | 2023-10-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of a Druggable, Cryptic Pocket in SARS-CoV-2 nsp16 Using Allosteric Inhibitors.
Acs Infect Dis., 9, 2023
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8F4Y
 | | Crystal Structure of SARS-CoV-2 2'-O-Methyltransferase in Complex with Compound 5a covalently bound to nsp16 and nsp10 | | Descriptor: | 2'-O-methyltransferase, 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol, 4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol, ... | | Authors: | Minasov, G, Shuvalova, L, Brunzelle, J.S, Rosas-Lemus, M, Kiryukhina, O, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID) | | Deposit date: | 2022-11-11 | | Release date: | 2023-10-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Discovery of a Druggable, Cryptic Pocket in SARS-CoV-2 nsp16 Using Allosteric Inhibitors.
Acs Infect Dis., 9, 2023
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2GWX
 | | MOLECULAR RECOGNITION OF FATTY ACIDS BY PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS | | Descriptor: | PROTEIN (PPAR-DELTA) | | Authors: | Xu, H.E, Lambert, M.H, Montana, V.G, Park, D.J, Blanchard, S, Brown, P, Sternbach, D, Lehmann, J, Bruce, G.W, Willson, T.M, Kliewer, S.A, Milburn, M.V. | | Deposit date: | 1999-03-11 | | Release date: | 2000-03-11 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular recognition of fatty acids by peroxisome proliferator-activated receptors.
Mol.Cell, 3, 1999
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