3BI6
 
 | | Wee1 kinase complex with inhibitor PD352396 | | Descriptor: | 4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,4-g]carbazole-8-carboxamide, CHLORIDE ION, Wee1-like protein kinase | | Authors: | Squire, C.J, Dickson, J.M, Ivanovic, I, Baker, E.N. | | Deposit date: | 2007-11-29 | | Release date: | 2007-12-18 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Synthesis and structure-activity relationships of soluble 8-substituted 4-(2-chlorophenyl)-9-hydroxypyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of the Wee1 and Chk1 checkpoint kinases.
Bioorg.Med.Chem.Lett., 18, 2008
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3BIZ
 | | Wee1 kinase complex with inhibitor PD331618 | | Descriptor: | 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione, CHLORIDE ION, Wee1-like protein kinase | | Authors: | Squire, C.J, Dickson, J.M, Ivanovic, I, Baker, E.N. | | Deposit date: | 2007-12-02 | | Release date: | 2007-12-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Synthesis and structure-activity relationships of soluble 8-substituted 4-(2-chlorophenyl)-9-hydroxypyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of the Wee1 and Chk1 checkpoint kinases.
Bioorg.Med.Chem.Lett., 18, 2008
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4GPJ
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a isoxazolylbenzimidazole ligand | | Descriptor: | (1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Heightman, T.D, Brennan, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-08-21 | | Release date: | 2012-10-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The design and synthesis of 5- and 6-isoxazolylbenzimidazoles as selective inhibitors of the BET bromodomains.
Medchemcomm, 4, 2013
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4F8X
 | | Penicillium canescens endo-1,4-beta-xylanase XylE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Endo-1,4-beta-xylanase, beta-D-mannopyranose-(1-3)-[beta-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Polyakov, K.M, Trofimov, A.A, Fedorova, T.V, Koroleva, O.V, Maisuradze, I.G, Chulkin, A.M, Vavilova, E.A, Benevolenskii, S.V. | | Deposit date: | 2012-05-18 | | Release date: | 2012-05-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: |
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4FLP
 | | Crystal Structure of the first bromodomain of human BRDT 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 testis-specific protein, POTASSIUM ION | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Canning, P, Muniz, J, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bradner, J, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-06-15 | | Release date: | 2012-07-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Small-Molecule Inhibition of BRDT for Male Contraception.
Cell(Cambridge,Mass.), 150, 2012
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4HBY
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
J.Med.Chem., 55, 2012
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4HBV
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | | Descriptor: | 1,2-ETHANEDIOL, 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
J.Med.Chem., 55, 2012
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4HBX
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | | Descriptor: | 3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
J.Med.Chem., 55, 2012
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3CE0
 | | Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor PJ34 | | Descriptor: | N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE, Poly [ADP-ribose] polymerase 3 | | Authors: | Lehtio, L, Karlberg, T, Arrowsmith, C.H, Berglund, H, Bountra, C, Busam, R, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Herman, M.D, Johansson, A, Johansson, I, Kallas, A, Kotenyova, T, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Svensson, L, Thorsell, A.G, Tresaugues, L, van den Berg, S, Welin, M, Weigelt, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-02-27 | | Release date: | 2008-03-11 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for inhibitor specificity in human poly(ADP-ribose) polymerase-3.
J.Med.Chem., 52, 2009
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3BYV
 | | Crystal structure of Toxoplasma gondii specific rhoptry antigen kinase domain | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Rhoptry kinase | | Authors: | Wernimont, A.K, Lunin, V.V, Yang, C, Lew, J, Kozieradzki, I, Lin, Y.H, Sun, X, Khuu, C, Zhao, Y, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bochkarev, A, Hui, R, Sibley, D, Qiu, W, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-01-16 | | Release date: | 2008-01-29 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Novel structural and regulatory features of rhoptry secretory kinases in Toxoplasma gondii.
Embo J., 28, 2009
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4MEQ
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 5-methyl-triazolopyrimidine ligand | | Descriptor: | 1,2-ETHANEDIOL, 5-methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, Vidler, L.R, Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Hoelder, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-08-27 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening.
J.Med.Chem., 56, 2013
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4I8Y
 | | Structure of the unliganded N254Y/H258Y mutant of the phosphatidylinositol-specific phospholipase C from S. aureus | | Descriptor: | 1-phosphatidylinositol phosphodiesterase, ACETATE ION, CHLORIDE ION | | Authors: | Goldstein, R.I, Cheng, J, Stec, B, Gershenson, A, Roberts, M.F. | | Deposit date: | 2012-12-04 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The cation-pi box is a specific phosphatidylcholine membrane targeting motif.
J.Biol.Chem., 288, 2013
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4I9J
 | | Structure of the N254Y/H258Y mutant of the phosphatidylinositol-specific phospholipase C from S. aureus bound to diC4PC | | Descriptor: | (4S,7R)-7-(heptanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahexadecan-1-aminium 4-oxide, 1-phosphatidylinositol phosphodiesterase, ACETATE ION | | Authors: | Goldstein, R.I, Cheng, J, Stec, B, Gershenson, A, Roberts, M.F. | | Deposit date: | 2012-12-05 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The cation-pi box is a specific phosphatidylcholine membrane targeting motif.
J.Biol.Chem., 288, 2013
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3U5J
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with Alprazolam | | Descriptor: | 1,2-ETHANEDIOL, 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-10-11 | | Release date: | 2011-11-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Benzodiazepines and benzotriazepines as protein interaction inhibitors targeting bromodomains of the BET family.
Bioorg.Med.Chem., 20, 2012
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4I90
 | | Structure of the N254Y/H258Y mutant of the phosphatidylinositol-specific phospholipase C from S. aureus bound to choline | | Descriptor: | 1-phosphatidylinositol phosphodiesterase, ACETATE ION, CHLORIDE ION, ... | | Authors: | Goldstein, R.I, Cheng, J, Stec, B, Gershenson, A, Roberts, M.F. | | Deposit date: | 2012-12-04 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The cation-pi box is a specific phosphatidylcholine membrane targeting motif.
J.Biol.Chem., 288, 2013
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4I9M
 | | Structure of the N254Y/H258Y mutant of the phosphatidylinositol-specific phospholipase C from Staphylococcus aureus bound to HEPES | | Descriptor: | 1-phosphatidylinositol phosphodiesterase, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, SULFATE ION | | Authors: | Goldstein, R.I, Cheng, J, Stec, B, Gershenson, A, Roberts, M.F. | | Deposit date: | 2012-12-05 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The cation-pi box is a specific phosphatidylcholine membrane targeting motif.
J.Biol.Chem., 288, 2013
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4I9T
 | | Structure of the H258Y mutant of the phosphatidylinositol-specific phospholipase C from Staphylococcus aureus | | Descriptor: | 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE, 1-phosphatidylinositol phosphodiesterase, SULFATE ION, ... | | Authors: | Goldstein, R.I, Cheng, J, Stec, B, Gershenson, A, Roberts, M.F. | | Deposit date: | 2012-12-05 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The cation-pi box is a specific phosphatidylcholine membrane targeting motif.
J.Biol.Chem., 288, 2013
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4IR3
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone (GSK2833282A) | | Descriptor: | 1,2-ETHANEDIOL, 1-[7-amino-1-(pyrimidin-2-yl)indolizin-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, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-01-14 | | Release date: | 2013-01-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 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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4J0S
 | | 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-[(S)-hydroxy(phenyl)methyl]phenol, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Hewings, D.S, von Delft, F, Conway, S.J, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-01-31 | | Release date: | 2013-02-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands.
J.Med.Chem., 56, 2013
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4J4D
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4OUN
 | | Crystal Structure of Mini-ribonuclease 3 from Bacillus subtilis | | Descriptor: | Mini-ribonuclease 3 | | Authors: | Chojnowski, G, Czarnecka, J, Nowak, E, Pianka, D, Glow, D, Sabala, I, Skowronek, K, Nowotny, M, Bujnicki, J.M. | | Deposit date: | 2014-02-18 | | Release date: | 2015-02-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Sequence-specific cleavage of dsRNA by Mini-III RNase
Nucleic Acids Res., 43, 2015
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3V16
 | | An intramolecular pi-cation latch in phosphatidylinositol-specific phospholipase C from S.aureus controls substrate access to the active site | | Descriptor: | 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE, 1-phosphatidylinositol phosphodiesterase, CHLORIDE ION | | Authors: | Goldstein, R.I, Cheng, J, Stec, B, Roberts, M.F. | | Deposit date: | 2011-12-09 | | Release date: | 2012-04-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure of the S. aureus PI-Specific Phospholipase C Reveals Modulation of Active Site Access by a Titratable PI-Cation Latched Loop
Biochemistry, 51, 2012
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3V18
 | | Structure of the Phosphatidylinositol-specific phospholipase C from Staphylococcus aureus | | Descriptor: | 1-phosphatidylinositol phosphodiesterase, ISOPROPYL ALCOHOL, SULFATE ION | | Authors: | Goldstein, R.I, Cheng, J, Stec, B, Roberts, M.F. | | Deposit date: | 2011-12-09 | | Release date: | 2012-04-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Structure of the S. aureus PI-Specific Phospholipase C Reveals Modulation of Active Site Access by a Titratable PI-Cation Latched Loop
Biochemistry, 51, 2012
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4J4G
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4J4F
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