4NR8
 
 | | Crystal structure of the first bromodomain of human BRD4 in complex with an isoxazolyl-benzimidazole ligand | | Descriptor: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole, Bromodomain-containing protein 4, ... | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Hay, D, Fedorov, O, Martin, S, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-11-26 | | Release date: | 2013-12-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.635 Å) | | Cite: | Crystal structure of the first bromodomain of human BRD4 in complex with an isoxazolyl-benzimidazole ligand
To be Published
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4NR7
 | | Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole ligand | | Descriptor: | 1,2-ETHANEDIOL, 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole, CREB-binding protein | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Hay, D, Fedorov, O, Martin, S, Krojer, T, Nowak, R, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-11-26 | | Release date: | 2013-12-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole ligand
To be Published
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4NYX
 | | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand | | Descriptor: | (3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide, CREB-binding protein | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Rooney, T.P.C, Fedorov, O, Martin, S, Monteiro, O.P, Conway, S.J, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-12-11 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand
TO BE PUBLISHED
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4NYV
 | | Crystal Structure of the Bromodomain of human CREBBP in complex with a quinazolin-one ligand | | Descriptor: | 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one, CREB-binding protein | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Fedorov, O, Martin, S, Monteiro, O.P, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-12-11 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Crystal Structure of the Bromodomain of human CREBBP in complex with a quinazolin-one ligand
TO BE PUBLISHED
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4OGI
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor BI-2536 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Jose, B, Martin, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-01-16 | | Release date: | 2014-02-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Dual kinase-bromodomain inhibitors for rationally designed polypharmacology.
Nat.Chem.Biol., 10, 2014
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4OGJ
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor TG-101348 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide | | Authors: | Filippakopoulos, P, Picaud, S, Jose, B, Martin, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-01-16 | | Release date: | 2014-02-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Dual kinase-bromodomain inhibitors for rationally designed polypharmacology.
Nat.Chem.Biol., 10, 2014
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4RVR
 | | Crystal Structure of the bromodomain of human BAZ2B in complex WITH GSK2801 | | Descriptor: | 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-11-27 | | Release date: | 2014-12-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
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3NR9
 | | Structure of human CDC2-like kinase 2 (CLK2) | | Descriptor: | (5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one, Dual specificity protein kinase CLK2 | | Authors: | Chaikuad, A, Savitsky, P, Krojer, T, Muniz, J.R.C, Filippakopoulos, P, Rellos, P, Keates, T, Fedorov, O, Pike, A.C.W, Eswaran, J, Berridge, G, Phillips, C, Zhang, Y, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-06-30 | | Release date: | 2010-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Structure of human CDC2-like kinase 2 (CLK2)
To be Published
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3P1F
 | | Crystal structure of the bromodomain of human CREBBP in complex with a hydroquinazolin ligand | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-3,4-dihydroquinazolin-2(1H)-one, CREB-binding protein, ... | | Authors: | Filippakopoulos, P, Picaud, S, Fedorov, O, Muniz, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-09-30 | | Release date: | 2010-12-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Crystal structure of the bromodomain of human CREBBP in complex with a hydroquinazolin ligand
To be Published
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3P1E
 | | Crystal structure of the bromodomain of human CREBBP in complex with dimethyl sulfoxide (DMSO) | | Descriptor: | CREB-binding protein, DIMETHYL SULFOXIDE, POTASSIUM ION, ... | | Authors: | Filippakopoulos, P, Picaud, S, Feletar, I, Fedorov, O, Muniz, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-09-30 | | Release date: | 2010-11-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of the bromodomain of human CREBBP in complex with dimethyl sulfoxide (DMSO)
To be Published
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3P1A
 | | Structure of human Membrane-associated Tyrosine- and Threonine-specific cdc2-inhibitory kinase MYT1 (PKMYT1) | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | | Authors: | Chaikuad, A, Eswaran, J, Fedorov, O, Cooper, C.D.O, Kroeler, T, Vollmar, M, Krojer, T, Berridge, G, Muniz, J.R.C, Pike, A.C.W, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-09-30 | | Release date: | 2010-11-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of human Membrane-associated Tyrosine- and Threonine-specific cdc2-inhibitory kinase MYT1 (PKMYT1)
To be Published
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3PRY
 | | Crystal structure of the middle domain of human HSP90-beta refined at 2.3 A resolution | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Heat shock protein HSP 90-beta, ... | | Authors: | Chaikuad, A, Pilka, E, Sharpe, T.D, Cooper, C.D.O, Phillips, C, Berridge, G, Ayinampudi, V, Fedorov, O, Keates, T, Thangaratnarajah, C, Zimmermann, T, Vollmar, M, Yue, W.W, Che, K.H, Krojer, T, Muniz, J.R.C, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-11-30 | | Release date: | 2010-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Crystal structure of the middle domain of human HSP90-beta refined at 2.3 A resolution
To be Published
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3QF9
 | | Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a furan-thiazolidinedione ligand | | Descriptor: | 6-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}naphthalene-1-carboxamide, CHLORIDE ION, Proto-oncogene serine/threonine-protein kinase pim-1, ... | | Authors: | Filippakopoulos, P, Bullock, A.N, Fedorov, O, Miduturu, C.V, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, Grey, N, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-01-21 | | Release date: | 2011-03-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a furan-thiazolidinedione ligand
To be Published
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3S91
 | | Crystal Structure of the first bromodomain of human BRD3 in complex with the inhibitor JQ1 | | Descriptor: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, Bromodomain-containing protein 3, ISOPROPYL ALCOHOL | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Keates, T, Felletar, I, Fedorov, O, Muniz, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bradner, J.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-05-31 | | Release date: | 2011-06-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Crystal Structure of the first bromodomain of human BRD3 in complex with the inhibitor JQ1
To be Published
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3S92
 | | Crystal Structure of the second bromodomain of human BRD3 in complex with the inhibitor JQ1 | | Descriptor: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, 1,2-ETHANEDIOL, Bromodomain-containing protein 3 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Keates, T, Felletar, I, Fedorov, O, Muniz, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bradner, J.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-05-31 | | Release date: | 2011-06-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Crystal Structure of the second bromodomain of human BRD3 in complex with the inhibitor JQ1
To be Published
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5N2L
 | | Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, SULFATE ION, ... | | Authors: | Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Wiggers, H.J, Picaud, S, Fedorov, O, Krojer, T, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-02-07 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue
To Be Published
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5T4U
 | | Crystal structure of the bromodomain of human BRPF1 in complex with a quinolinone ligand | | Descriptor: | 1-METHYLQUINOLIN-2(1H)-ONE, NITRATE ION, Peregrin | | Authors: | Tallant, C, Igoe, N, Bayle, E.D, Nunez-Alonso, G, Newman, J.A, Mathea, S, Savitsky, P, Fedorov, O, Brennan, P.E, Muller, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fish, P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-08-30 | | Release date: | 2017-02-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Design of a Biased Potent Small Molecule Inhibitor of the Bromodomain and PHD Finger-Containing (BRPF) Proteins Suitable for Cellular and in Vivo Studies.
J. Med. Chem., 60, 2017
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5T4V
 | | Crystal structure of the bromodomain of human BRPF1 in complex with NI-48 ligand | | Descriptor: | 1,2-ETHANEDIOL, 4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide, FORMIC ACID, ... | | Authors: | Tallant, C, Igoe, N, Bayle, E.D, Nunez-Alonso, G, Newman, J.A, Mathea, S, Savitsky, P, Fedorov, O, Brennan, P.E, Muller, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fish, P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-08-30 | | Release date: | 2017-02-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Design of a Biased Potent Small Molecule Inhibitor of the Bromodomain and PHD Finger-Containing (BRPF) Proteins Suitable for Cellular and in Vivo Studies.
J. Med. Chem., 60, 2017
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2I59
 | | Solution structure of RGS10 | | Descriptor: | Regulator of G-protein signaling 10 | | Authors: | Fedorov, O, Higman, V.A, Diehl, A, Leidert, M, Lemak, A, Schmieder, P, Oschkinat, H, Elkins, J, Soundarajan, M, Doyle, D.A, Arrowsmith, C, Sundstrom, M, Weigelt, J, Edwards, A, Ball, L.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-08-24 | | Release date: | 2006-10-31 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | Structural diversity in the RGS domain and its interaction with heterotrimeric G protein alpha-subunits.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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2J2I
 | | Crystal Structure of the humab PIM1 in complex with LY333531 | | Descriptor: | (9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO-9H,18H-5,21:12,17-DIMETHENODIBENZO[E,K]PYRROLO[3,4-H][1,4,13]OXADIA ZACYCLOHEXADECINE-18,20-DIONE, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1, SULFATE ION | | Authors: | Debreczeni, J.E, Bullock, A.N, von Delft, F, Sundstrom, M, Arrowsmith, C, Edwards, A, Weigelt, J, Knapp, S. | | Deposit date: | 2006-08-16 | | Release date: | 2007-02-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases.
Proc. Natl. Acad. Sci. U.S.A., 104, 2007
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4XUA
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with E11919 BAZ2-ICR analogue | | Descriptor: | 1,2-ETHANEDIOL, 4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-01-25 | | Release date: | 2015-03-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure Enabled Design of BAZ2-ICR, A Chemical Probe Targeting the Bromodomains of BAZ2A and BAZ2B.
J.Med.Chem., 58, 2015
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4XUB
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with BAZ2-ICR chemical probe | | Descriptor: | 1,2-ETHANEDIOL, 4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-01-25 | | Release date: | 2015-03-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure Enabled Design of BAZ2-ICR, A Chemical Probe Targeting the Bromodomains of BAZ2A and BAZ2B.
J.Med.Chem., 58, 2015
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8DKB
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6ZLN
 | | CLK1 bound with GW807982X (Cpd 8) | | Descriptor: | 1,2-ETHANEDIOL, 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine, Dual specificity protein kinase CLK1 | | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-06-30 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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6QPL
 | | Crystal structure of Spindlin1 in complex with the inhibitor MS31 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Johansson, C, Krojer, T, Xiong, Y, Jin, J, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | | Deposit date: | 2019-02-14 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of a Potent and Selective Fragment-like Inhibitor of Methyllysine Reader Protein Spindlin 1 (SPIN1).
J.Med.Chem., 62, 2019
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