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PDB: 32 results

6FIC
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Bivalent Inhibitor UNC4512 Bound to the TAF1 Bromodomain Tandem
Descriptor: 3-azanyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-azanyl-1-[[2-[[3-methyl-6-[4-methyl-3-(methylsulfonyl-$l^{2}-azanyl)cyclohexa-1,3,5-trien-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-$l^{2}-azanyl]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-~{N}-[3-[[3-methyl-6-[4-methyl-3-(methylsulfonylamino)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]-3-oxidanylidene-propyl]propanamide, Transcription initiation factor TFIID subunit 1
Authors:Mathea, S, Suh, J.L, Salah, E, Tallant, C, Siejka, P, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, James, L.I, Frye, S.V, Knapp, S.
Deposit date:2018-01-17
Release date:2018-01-31
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Bivalent Inhibitor UNC4512 Bound to the TAF1 Bromodomain Tandem
To Be Published
5TTW
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Crystal Structure of EED in Complex with UNC4859
Descriptor: Polycomb protein EED, SULFATE ION, UNC4859, ...
Authors:The, J, Barnash, K.D, Brown, P.J, Edwards, A.M, Bountra, C, Frye, S.V, James, L.I, Arrowsmith, C.H.
Deposit date:2016-11-04
Release date:2017-01-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Discovery of Peptidomimetic Ligands of EED as Allosteric Inhibitors of PRC2.
ACS Comb Sci, 19, 2017
6BPI
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Crystal structure of SETDB1 Tudor domain with aryl triazole fragment peptide conjugates
Descriptor: 1,2-ETHANEDIOL, Histone-lysine N-methyltransferase SETDB1, MLY-SER-THR-E2G, ...
Authors:MADER, P, Mendoza-Sanchez, R, DONG, A, DOBROVETSKY, E, IQBAL, A, CORLESS, V, TEMPEL, W, LIEW, S.K, SMIL, D, DELA SENA, C.C, KENNEDY, S, DIAZ, D.B, SCHAPIRA, M, VEDADI, M, BROWN, P.J, Santhakumar, V, FRYE, S, Bountra, C, Edwards, A.M, YUDIN, A.K, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
Deposit date:2017-11-23
Release date:2017-12-27
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Crystal structure of SETDB1 Tudor domain with aryl triazole fragment peptide conjugates
to be published
3K5K
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Discovery of a 2,4-Diamino-7-aminoalkoxy-quinazoline as a Potent Inhibitor of Histone Lysine Methyltransferase, G9a
Descriptor: 7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine, CHLORIDE ION, Histone-lysine N-methyltransferase, ...
Authors:Dong, A, Wasney, G.A, Liu, F, Chen, X, Allali-Hassani, A, Senisterra, G, Chau, I, Bountra, C, Weigelt, J, Edwards, A.M, Arrowsmith, C.H, Frye, S.V, Bochkarev, A, Brown, P.J, Jin, J, Vedadi, M, Structural Genomics Consortium (SGC)
Deposit date:2009-10-07
Release date:2009-11-10
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of a 2,4-diamino-7-aminoalkoxyquinazoline as a potent and selective inhibitor of histone lysine methyltransferase G9a.
J.Med.Chem., 52, 2009
3TCP
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Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC569
Descriptor: 1-[(trans-4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine, CALCIUM ION, CHLORIDE ION, ...
Authors:Liu, J, Yang, C, Simpson, C, DeRyckere, D, Van Deusen, A, Miley, M, Kireev, D.B, Norris-Drouin, J, Sather, S, Hunter, D, Patel, H.S, Janzen, W.P, Machius, M, Johnson, G, Earp, H.S, Graham, D.K, Frye, S, Wang, X.
Deposit date:2011-08-09
Release date:2012-06-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Discovery of Novel Small Molecule Mer Kinase Inhibitors for the Treatment of Pediatric Acute Lymphoblastic Leukemia.
ACS Med Chem Lett, 3, 2012
5K0X
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Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC2541
Descriptor: (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide, CHLORIDE ION, Tyrosine-protein kinase Mer
Authors:McIver, A.L, Zhang, W, Liu, Q, Jiang, X, Stashko, M.A, Nichols, J, Miley, M.J, Norris-Drouin, J, Machius, M, DeRyckere, D, Wood, E, Graham, D.K, Earp, H.S, Kireev, D, Frye, S.V, Wang, X.
Deposit date:2016-05-17
Release date:2017-02-22
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.231 Å)
Cite:Discovery of Macrocyclic Pyrimidines as MerTK-Specific Inhibitors.
ChemMedChem, 12, 2017
5K0K
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Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC2434
Descriptor: 15-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-4,5,6,7,9,10,11,12-octahydro-2,16-(azenometheno)pyrrolo[2,1-d][1,3,5,9]te traazacyclotetradecin-8(3H)-one, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Wang, X, Liu, J, Zhang, W, Stashko, M.A, Nichols, J, DeRyckere, D, Miley, M.J, Norris-Drouin, J, Chen, Z, Machius, M, Wood, E, Graham, D.K, Earp, H.S, Graham, K, Kireev, D, Frye, S.V.
Deposit date:2016-05-17
Release date:2017-01-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.545 Å)
Cite:Design and Synthesis of Novel Macrocyclic Mer Tyrosine Kinase Inhibitors.
ACS Med Chem Lett, 7, 2016
1FVT
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THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2) IN COMPLEX WITH AN OXINDOLE INHIBITOR
Descriptor: 4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]benzene-1-sulfonamide, CELL DIVISION PROTEIN KINASE 2
Authors:Davis, S.T, Benson, B.G, Bramson, H.N, Chapman, D.E, Dickerson, S.H, Dold, K.M, Eberwein, D.J, Edelstein, M, Frye, S.V, Gampe Jr, R.T, Griffin, R.J, Harris, P.A, Hassell, A.M, Holmes, W.D, Hunter, R.N, Knick, V.B, Lackey, K, Lovejoy, B, Luzzio, M.J, Murray, D, Parker, P, Rocque, W.J, Shewchuk, L, Veal, J.M, Walker, D.H, Kuyper, L.K.
Deposit date:2000-09-20
Release date:2001-01-17
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Prevention of chemotherapy-induced alopecia in rats by CDK inhibitors.
Science, 291, 2001
1FVV
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THE STRUCTURE OF CDK2/CYCLIN A IN COMPLEX WITH AN OXINDOLE INHIBITOR
Descriptor: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE, CYCLIN A, CYCLIN-DEPENDENT KINASE 2
Authors:Davis, S.T, Benson, B.G, Bramson, H.N, Chapman, D.E, Dickerson, S.H, Dold, K.M, Eberwein, D.J, Edelstein, M, Frye, S.V, Gampe Jr, R.T, Griffin, R.J, Harris, P.A, Hassell, A.M, Holmes, W.D, Hunter, R.N, Knick, V.B, Lackey, K, Lovejoy, B, Luzzio, M.J, Murray, D, Parker, P, Rocque, W.J, Shewchuk, L, Veal, J.M, Walker, D.H, Kuyper, L.K.
Deposit date:2000-09-20
Release date:2001-01-17
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Prevention of chemotherapy-induced alopecia in rats by CDK inhibitors.
Science, 291, 2001
4RG2
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Tudor Domain of Tumor suppressor p53BP1 with small molecule ligand
Descriptor: 1,2-ETHANEDIOL, 3-bromo-N-[3-(tert-butylamino)propyl]benzamide, Tumor suppressor p53-binding protein 1, ...
Authors:Dong, A, Mader, P, James, L, Perfetti, M, Tempel, W, Frye, S, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC)
Deposit date:2014-09-29
Release date:2014-10-15
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Identification of a fragment-like small molecule ligand for the methyl-lysine binding protein, 53BP1.
ACS Chem. Biol., 10, 2015
4M3Q
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Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1917
Descriptor: CHLORIDE ION, MAGNESIUM ION, Tyrosine-protein kinase Mer, ...
Authors:Zhang, W, Zhang, D, Stashko, M.A, DeRyckere, D, Hunter, D, Kireev, D.B, Miley, M, Cummings, C, Lee, M, Norris-Drouin, J, Stewart, W.M, Sather, S, Zhou, Y, Kirkpatrick, G, Machius, M, Janzen, W.P, Earp, H.S, Graham, D.K, Frye, S, Wang, X.
Deposit date:2013-08-06
Release date:2013-11-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.718 Å)
Cite:Pseudo-Cyclization through Intramolecular Hydrogen Bond Enables Discovery of Pyridine Substituted Pyrimidines as New Mer Kinase Inhibitors.
J.Med.Chem., 56, 2013
4MH7
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Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1896
Descriptor: CHLORIDE ION, MAGNESIUM ION, N-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide, ...
Authors:Zhang, W, McIver, A, Stashko, M.A, Deryckere, D, Branchford, B.R, Hunter, D, Kireev, D.B, Miley, M.J, Norris-Drouin, J, Stewart, W.M, Lee, M, Sather, S, Zhou, Y, DiPaola, J.A, Machius, M, Janzen, W.P, Earp, H.S, Graham, D.K, Frye, S, Wang, X.
Deposit date:2013-08-29
Release date:2014-05-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Discovery of Mer specific tyrosine kinase inhibitors for the treatment and prevention of thrombosis.
J.Med.Chem., 56, 2013
4MHA
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Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1817
Descriptor: 2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-(4-sulfamoylbenzyl)pyrimidine-5-carboxamide, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Zhang, W, Mciver, A, Stashko, M.A, Deryckere, D, Branchford, B.R, Hunter, D, Kireev, D.B, Miley, D.B.M, Norris-Drouin, J, Stewart, W.M, Lee, M, Sather, S, Zhou, Y, Dipaola, J.A, Machius, M, Janzen, W.P, Earp, H.S, Graham, D.K, Frye, S, Wang, X.
Deposit date:2013-08-29
Release date:2014-05-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Discovery of Mer specific tyrosine kinase inhibitors for the treatment and prevention of thrombosis.
J.Med.Chem., 56, 2013
3UWN
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The 3-MBT repeat domain of L3MBTL1 in complex with a methyl-lysine mimic
Descriptor: Lethal(3)malignant brain tumor-like protein 1, UNKNOWN ATOM OR ION, [2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone}
Authors:Zhong, N, Tempel, W, Wernimont, A.K, Graslund, S, Ingerman, L.A, Korboukh, V, Kireev, D.B, Gao, C, Frye, S.V, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Brown, P.J, Structural Genomics Consortium (SGC)
Deposit date:2011-12-02
Release date:2012-03-07
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:The 3-MBT repeat domain of L3MBTL1 in complex with a methyl-lysine mimic
To be Published
4AV2
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Single particle electron microscopy of PilQ dodecameric complexes from Neisseria meningitidis.
Descriptor: PILP PROTEIN, TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN PILQ
Authors:Berry, J.L, Phelan, M.M, Collins, R.F, Adomavicius, T, Tonjum, T, Frye, S.A, Bird, L, Owens, R, Ford, R.C, Lian, L.Y, Derrick, J.P.
Deposit date:2012-05-23
Release date:2012-10-17
Last modified:2018-10-03
Method:ELECTRON MICROSCOPY (26 Å)
Cite:Structure and Assembly of a Trans-Periplasmic Channel for Type Iv Pili in Neisseria Meningitidis.
Plos Pathog., 8, 2012
7UV9
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KDM2A-nucleosome structure stabilized by H3K36C-UNC8015 covalent conjugate
Descriptor: DNA (185-MER), FE (III) ION, Histone H2A type 1, ...
Authors:Spangler, C.J, Skrajna, A, Foley, C.A, Budziszewski, G.R, Azzam, D.N, James, L.I, Frye, S.V, McGinty, R.K.
Deposit date:2022-04-29
Release date:2023-02-22
Last modified:2023-05-17
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Structural basis of paralog-specific KDM2A/B nucleosome recognition.
Nat.Chem.Biol., 19, 2023
7UVA
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Crystal structure of KDM2A histone demethylase catalytic domain in complex with an H3C36 peptide modified by UNC8015
Descriptor: FE (III) ION, Histone H3.2, Lysine-specific demethylase 2A, ...
Authors:Budziszewski, G.R, Azzam, D.N, Spangler, C.J, Skrajna, A, Foley, C.A, James, L.I, Frye, S.V, McGinty, R.K.
Deposit date:2022-04-29
Release date:2023-02-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Structural basis of paralog-specific KDM2A/B nucleosome recognition.
Nat.Chem.Biol., 19, 2023
5EPK
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Crystal Structure of chromodomain of CBX2 in complex with inhibitor UNC3866
Descriptor: Chromobox protein homolog 2, UNKNOWN ATOM OR ION, unc3866
Authors:Liu, Y, Tempel, W, Walker, J.R, Stuckey, J.I, Dickson, B.M, James, L.I, Frye, S.V, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC)
Deposit date:2015-11-11
Release date:2015-12-23
Last modified:2019-11-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A cellular chemical probe targeting the chromodomains of Polycomb repressive complex 1.
Nat.Chem.Biol., 12, 2016
5EQ0
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Crystal Structure of chromodomain of CBX8 in complex with inhibitor UNC3866
Descriptor: Chromobox protein homolog 8, UNKNOWN ATOM OR ION, unc3866
Authors:Liu, Y, Tempel, W, Walker, J.R, Stuckey, J.I, Dickson, B.M, James, L.I, Frye, S.V, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC)
Deposit date:2015-11-12
Release date:2015-12-23
Last modified:2019-11-27
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:A cellular chemical probe targeting the chromodomains of Polycomb repressive complex 1.
Nat.Chem.Biol., 12, 2016
5EPL
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Crystal Structure of chromodomain of CBX4 in complex with inhibitor UNC3866
Descriptor: E3 SUMO-protein ligase CBX4, UNKNOWN ATOM OR ION, unc3866
Authors:Liu, Y, Tempel, W, Walker, J.R, Stuckey, J.I, Dickson, B.M, James, L.I, Frye, S.V, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC)
Deposit date:2015-11-11
Release date:2015-12-23
Last modified:2019-11-27
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:A cellular chemical probe targeting the chromodomains of Polycomb repressive complex 1.
Nat.Chem.Biol., 12, 2016
4L59
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Crystal structure of the 3-MBT repeat domain of L3MBTL3 and UNC2533 complex
Descriptor: 4-(pyrrolidin-1-yl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}piperidine, Lethal(3)malignant brain tumor-like protein 3, SULFATE ION, ...
Authors:Zhong, N, Dong, A, Ravichandran, M, Camerino, M.A, Dickson, B.M, James, L.I, Baughman, B.M, Norris, J.L, Kireev, D.B, Janzen, W.P, Graslund, S, Frye, S.V, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC)
Deposit date:2013-06-10
Release date:2013-07-10
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:The structure-activity relationships of L3MBTL3 inhibitors: flexibility of the dimer interface.
Medchemcomm, 4, 2013
1KE9
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CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[4-({[AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE
Descriptor: 3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE, Cell division protein kinase 2
Authors:Bramson, H.N, Corona, J, Davis, S.T, Dickerson, S.H, Edelstein, M, Frye, S.V, Gampe, R.T, Hassell, A.M, Shewchuk, L.M, Kuyper, L.F.
Deposit date:2001-11-14
Release date:2002-05-14
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:Oxindole-based inhibitors of cyclin-dependent kinase 2 (CDK2): design, synthesis, enzymatic activities, and X-ray crystallographic analysis.
J.Med.Chem., 44, 2001
1KE7
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CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE
Descriptor: 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE, Cell division protein kinase 2
Authors:Bramson, H.N, Corona, J, Davis, S.T, Dickerson, S.H, Edelstein, M, Frye, S.V, Gampe, R.T, Hassell, A.H, Shewchuk, L.M, Kuyper, L.F.
Deposit date:2001-11-14
Release date:2002-05-14
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:Oxindole-based inhibitors of cyclin-dependent kinase 2 (CDK2): design, synthesis, enzymatic activities, and X-ray crystallographic analysis.
J.Med.Chem., 44, 2001
1KE5
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CDK2 complexed with N-methyl-4-{[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide
Descriptor: Cell division protein kinase 2, N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE
Authors:Bramson, H.N, Corona, J, Davis, S.T, Dickerson, S.H, Edelstein, M, Frye, S.V, Gampe, R.T, Hassell, A.M, Shewchuk, L.M, Kuyper, L.F.
Deposit date:2001-11-14
Release date:2002-05-14
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Oxindole-based inhibitors of cyclin-dependent kinase 2 (CDK2): design, synthesis, enzymatic activities, and X-ray crystallographic analysis.
J.Med.Chem., 44, 2001
1KE8
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CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE
Descriptor: 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2
Authors:Bramson, H.N, Corona, J, Davis, S.T, Dickerson, S.H, Edelstein, M, Frye, S.V, Gampe, R.T, Hassell, A.M, Shewchuk, L.M, Kuyper, L.F.
Deposit date:2001-11-14
Release date:2002-05-14
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:Oxindole-based inhibitors of cyclin-dependent kinase 2 (CDK2): design, synthesis, enzymatic activities, and X-ray crystallographic analysis.
J.Med.Chem., 44, 2001

 

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