9BHR
 
 | | Crystal structure of the WDR domain of human DCAF1 in complex with OICR-40155 compound | | Descriptor: | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(2-methoxyethyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide, DDB1- and CUL4-associated factor 1 | | Authors: | kimani, S, Dong, A, Li, Y, Seitova, A, Al-Awar, R, Krausser, C, Wilson, B, Ackloo, S, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-04-21 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Crystal structure of the WDR domain of human DCAF1 in complex with OICR-40155 compound
To be published
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4XDL
 | | Crystal structure of human two pore domain potassium ion channel TREK2 (K2P10.1) in complex with a brominated fluoxetine derivative. | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenyl-propan-1-amine, CADMIUM ION, ... | | Authors: | Mackenzie, A, Pike, A.C.W, Dong, Y.Y, Mukhopadhyay, S, Ruda, G.F, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Burgess-Brown, N.A, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-12-19 | | Release date: | 2015-03-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | K2P channel gating mechanisms revealed by structures of TREK-2 and a complex with Prozac.
Science, 347, 2015
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9BHS
 | | Crystal structure of the WDR domain of human DCAF1 in complex with OICR-9939 compound | | Descriptor: | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxamide, DDB1- and CUL4-associated factor 1, UNKNOWN LIGAND | | Authors: | kimani, S, Dong, A, Li, Y, Seitova, A, Al-Awar, R, Wilson, B, Ackloo, S, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-04-21 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Crystal structure of the WDR domain of human DCAF1 in complex with OICR-9939 compound
To be published
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4XDJ
 | | Crystal structure of human two pore domain potassium ion channel TREK2 (K2P10.1) in an alternate conformation (FORM 2) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, POTASSIUM CHANNEL SUBFAMILY K MEMBER 10, POTASSIUM ION, ... | | Authors: | Pike, A.C.W, Dong, Y.Y, Mackenzie, A, Mukhopadhyay, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Burgess-Brown, N.A, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-12-19 | | Release date: | 2015-03-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | K2P channel gating mechanisms revealed by structures of TREK-2 and a complex with Prozac.
Science, 347, 2015
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5FDP
 | | Structure of DDR1 receptor tyrosine kinase in complex with D2099 inhibitor at 2.25 Angstroms resolution. | | Descriptor: | (4~{S})-4-methyl-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinoline-7-carboxamide, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bartual, S.G, Pinkas, D.M, Wang, Z, Ding, K, Mahajan, P, Kupinska, K, Mukhopadhyay, S, Strain-Damerell, C, Borkowska, O, Talon, R, Kopec, J, Williams, E, Tallant, C, Chaikuad, A, Sorell, F, Newman, J, Burgess-Brown, N, Arrowsmith, C.H, von Delft, F, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-Based Design of Tetrahydroisoquinoline-7-carboxamides as Selective Discoidin Domain Receptor 1 (DDR1) Inhibitors.
J.Med.Chem., 59, 2016
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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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5FDX
 | | Structure of DDR1 receptor tyrosine kinase in complex with D2164 inhibitor at 2.65 Angstroms resolution. | | Descriptor: | 1,2-ETHANEDIOL, 3-[(4-methylpiperazin-1-yl)methyl]-~{N}-[(4~{R})-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bartual, S.G, Pinkas, D.M, Wang, Z, Ding, K, Mahajan, P, Kupinska, K, Mukhopadhyay, S, Strain-Damerell, C, Chalk, R, Borkowska, O, Talon, R, Kopec, J, Williams, E, Tallant, C, Chaikuad, A, Sorell, F, Newman, J, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structure of DDR1 receptor tyrosine kinase in complex with D2164 inhibitor at 2.65 Angstroms resolution.
To Be Published
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5FET
 | | Crystal Structure of PVX_084705 in presence of Compound 2 | | Descriptor: | 4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine, cGMP-dependent protein kinase, putative | | Authors: | Wernimont, A.K, Tempel, W, Walker, J.R, He, H, Seitova, A, Hills, T, Neculai, A.M, Baker, D.A, Flueck, C, Kettleborough, C.A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hui, R, Hutchinson, A, El Bakkouri, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-17 | | Release date: | 2016-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.07 Å) | | Cite: | Crystal Structure of PVX_084705 in presence of Compound 2
To be published
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5FE2
 | | Crystal structure of human PCAF bromodomain in complex with fragment BR013 (fragment 3) | | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-3~{H}-isoindol-1-one, Histone acetyltransferase KAT2B | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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5FE9
 | | Crystal structure of human PCAF bromodomain in complex with compound SL1122 (compound 13) | | Descriptor: | 1,2-ETHANEDIOL, Histone acetyltransferase KAT2B, ~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)methanesulfonamide | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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5FE0
 | | Crystal structure of human PCAF bromodomain in complex with acetyllysine | | Descriptor: | Histone acetyltransferase KAT2B, N(6)-ACETYLLYSINE | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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5FE7
 | | Crystal structure of human PCAF bromodomain in complex with fragment ZB2216 (fragment 11) | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-hydroxyethyl)-3-methyl-6,7-dihydro-5~{H}-indazol-4-one, DIMETHYL SULFOXIDE, ... | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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5FE6
 | | Crystal structure of human PCAF bromodomain in complex with fragment ZB1916 (fragment 10) | | Descriptor: | (4-azanylpiperidin-1-yl)-cyclopropyl-methanone, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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5FDZ
 | | Crystal structure of human PCAF bromodomain in complex with compound BDOMB00091a (compound 14) | | Descriptor: | 1,2-ETHANEDIOL, Histone acetyltransferase KAT2B, ~{N}-methyl-2-(oxan-4-yloxy)-5-(2-oxidanylidene-2-phenylazanyl-ethoxy)benzamide | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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5FE3
 | | Crystal structure of human PCAF bromodomain in complex with fragment MB360 (fragment 4) | | Descriptor: | 1,2-ETHANEDIOL, 4-methoxy-1,2-benzoxazol-3-amine, Histone acetyltransferase KAT2B | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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5FE5
 | | Crystal structure of human PCAF bromodomain in complex with fragment MB093 (fragment 7) | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine, DIMETHYL SULFOXIDE, ... | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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5FE1
 | | Crystal structure of human PCAF bromodomain in complex with fragment BR004 (fragment 1) | | Descriptor: | 1,2-ETHANEDIOL, 1-METHYLQUINOLIN-2(1H)-ONE, Histone acetyltransferase KAT2B | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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5FE8
 | | Crystal structure of human PCAF bromodomain in complex with compound SL1126 (compound 12) | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Histone acetyltransferase KAT2B, ... | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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8C7X
 | | Crystal structure of BRAF in complex with a hybrid compound 6 | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, Serine/threonine-protein kinase B-raf, ... | | Authors: | Chaikuad, A, Bonnet, P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-01-17 | | Release date: | 2023-02-22 | | Last modified: | 2023-04-19 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Design, synthesis and characterisation of a novel type II B-RAF paradox breaker inhibitor.
Eur.J.Med.Chem., 250, 2023
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8CPH
 | | Crystal structure of PPAR gamma (PPARG) in complex with WY-14643 (inactive form) | | Descriptor: | 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-03-02 | | Release date: | 2023-07-12 | | Last modified: | 2023-07-19 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
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8CPJ
 | | Crystal structure of PPAR gamma (PPARG) in an inactive form | | Descriptor: | 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-03-02 | | Release date: | 2023-07-12 | | Last modified: | 2023-07-19 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
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8CPI
 | | Crystal structure of PPAR gamma (PPARG) in complex with WY-14643 | | Descriptor: | 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-03-02 | | Release date: | 2023-07-12 | | Last modified: | 2023-07-19 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
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3TLP
 | | Crystal structure of the fourth bromodomain of human poly-bromodomain containing protein 1 (PB1) | | Descriptor: | NICKEL (II) ION, Protein polybromo-1 | | Authors: | Filippakopoulos, P, Felletar, I, Picaud, S, Keates, T, Muniz, J, Krojer, T, Allerston, C.K, Latwiel, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-08-30 | | Release date: | 2011-09-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
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2FO3
 | | Plasmodium vivax ubiquitin conjugating enzyme E2 | | Descriptor: | Ubiquitin-conjugating enzyme | | Authors: | Dong, A, Zhao, Y, Lew, J, Kozieradski, I, Alam, Z, Melone, M, Wasney, G, Vedadi, M, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Hui, R, Bochkarev, A, Qiu, W, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-01-12 | | Release date: | 2006-01-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms.
Mol.Biochem.Parasitol., 151, 2007
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2FU0
 | | Plasmodium falciparum cyclophilin PFE0505w putative cyclosporin-binding domain | | Descriptor: | cyclophilin, putative | | Authors: | Dong, A, Lew, J, Sundararajan, E, Zhao, Y, Wasney, G, Vedadi, M, Koeieradzki, I, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Bochkarev, A, Hui, R, Hills, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-01-25 | | Release date: | 2006-02-07 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms.
Mol.Biochem.Parasitol., 151, 2007
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