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PDB: 194 results

2ERX
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BU of 2erx by Molmil
Crystal Structure of DiRas2 in Complex With GDP and Inorganic Phosphate
Descriptor: GTP-binding protein Di-Ras2, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Papagrigoriou, E, Yang, X, Elkins, J, Niesen, F.E, Burgess, N, Salah, E, Fedorov, O, Ball, L.J, von Delft, F, Sundstrom, M, Edwards, A, Arrowsmith, C, Weigelt, J, Doyle, D.
Deposit date:2005-10-25
Release date:2005-11-01
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Crystal Structure of DiRas2
To be Published
2F57
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BU of 2f57 by Molmil
Crystal Structure Of The Human P21-Activated Kinase 5
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9-ETHYL-9H-PURINE-2,6-DIAMINE, Serine/threonine-protein kinase PAK 7
Authors:Eswaran, J, Turnbull, A, Ugochukwu, E, Papagrigoriou, E, Bray, J, Das, S, Savitsky, P, Smee, C, Burgess, N, Fedorov, O, Filippakopoulos, P, von Delft, F, Arrowsmith, C, Weigelt, J, Sundstrom, M, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2005-11-25
Release date:2005-12-13
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structures of the p21-activated kinases PAK4, PAK5, and PAK6 reveal catalytic domain plasticity of active group II PAKs.
Structure, 15, 2007
4IR4
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BU of 4ir4 by Molmil
Crystal Structure of the bromodomain of human BAZ2B in complex with 1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone (GSK2834113A)
Descriptor: 1,2-ETHANEDIOL, 1-[7-(morpholin-4-yl)-1-(pyridin-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 (2.05 Å)
Cite:Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
4IR5
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BU of 4ir5 by Molmil
Crystal Structure of the bromodomain of human BAZ2B in complex with 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone (GSK2847449A)
Descriptor: 1,2-ETHANEDIOL, 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-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 (1.7 Å)
Cite:Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
4IR3
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BU of 4ir3 by Molmil
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
4IR6
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BU of 4ir6 by Molmil
Crystal Structure of the bromodomain of human BAZ2B in complex with 1-{1-[2-(METHYLSULFONYL)PHENYL]-7-PHENOXYINDOLIZIN-3-YL}ETHANONE (GSK2838097A)
Descriptor: 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-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 (1.8 Å)
Cite:Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
4MEN
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BU of 4men by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a 5-methyl-triazolopyrimidine ligand
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N,5-dimethyl-N-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
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 (1.81 Å)
Cite:Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening.
J.Med.Chem., 56, 2013
4MEQ
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BU of 4meq by Molmil
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
4MEO
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BU of 4meo by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a 2-methyl-quinoline ligand
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ...
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 (1.72 Å)
Cite:Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening.
J.Med.Chem., 56, 2013
4MEP
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BU of 4mep by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a 3-chloro-pyridone ligand
Descriptor: 3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one, 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 (1.85 Å)
Cite:Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening.
J.Med.Chem., 56, 2013
4MR3
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BU of 4mr3 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolinone ligand (RVX-OH)
Descriptor: 1,2-ETHANEDIOL, 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 4
Authors:Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2013-09-17
Release date:2013-11-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomain.
Proc.Natl.Acad.Sci.USA, 110, 2013
4MR5
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BU of 4mr5 by Molmil
Crystal Structure of the second bromodomain of human BRD2 in complex with a quinazolinone ligand (RVX-OH)
Descriptor: 1,2-ETHANEDIOL, 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 2, ...
Authors:Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2013-09-17
Release date:2013-11-27
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomain.
Proc.Natl.Acad.Sci.USA, 110, 2013
4MR6
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BU of 4mr6 by Molmil
Crystal Structure of the second bromodomain of human BRD2 in complex with a quinazolinone ligand (RVX-208)
Descriptor: 1,2-ETHANEDIOL, 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 2, ...
Authors:Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2013-09-17
Release date:2013-11-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomain.
Proc.Natl.Acad.Sci.USA, 110, 2013
3OOM
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BU of 3oom by Molmil
Crystal structure of the ACVR1 kinase domain in complex with the imidazo[1,2-b]pyridazine inhibitor K00507
Descriptor: 1,2-ETHANEDIOL, 1-{3-[6-(tetrahydro-2H-pyran-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl}ethanone, Activin receptor type-1, ...
Authors:Chaikuad, A, Sanvitale, C, Cooper, C, Mahajan, P, Daga, N, Petrie, K, Alfano, I, Gileadi, O, Fedorov, O, Allerston, C, Krojer, T, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2010-08-31
Release date:2010-10-13
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of the ACVR1 kinase domain in complex with the imidazo[1,2-b]pyridazine inhibitor K00507
To be Published
3RAW
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BU of 3raw by Molmil
Crystal Structure of human CDC-like kinase 3 isoform in complex with leucettine L41
Descriptor: 5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imidazol-4-one, Dual specificity protein kinase CLK3
Authors:Filippakopoulos, P, Fedorov, O, King, O, Debdab, M, Carreaux, F, Renault, S, Bullock, A, Muniz, J.R.C, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Meijer, L, Bazureau, J.P, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2011-03-28
Release date:2011-05-04
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Crystal Structure of human CDC-like kinase 3 isoform with a benzo-dioxol ligand
To be Published
3S95
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BU of 3s95 by Molmil
Crystal structure of the human LIMK1 kinase domain in complex with staurosporine
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ...
Authors:Beltrami, A, Chaikuad, A, Daga, N, Elkins, J.M, Mahajan, P, Savitsky, P, Vollmar, M, Krojer, T, Muniz, J.R.C, Fedorov, O, Allerston, C.K, Yue, W.W, Gileadi, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2011-05-31
Release date:2011-07-06
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Crystal structure of the human LIMK1 kinase domain in complex with staurosporine
To be Published
7PSP
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BU of 7psp by Molmil
Crystal structure of S100A4 labeled with NU000846b.
Descriptor: (2R,4R)-1-(2-chloranylethanoyl)-N-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide, CALCIUM ION, Protein S100-A4
Authors:Giroud, C, Szommer, T, Coxon, C, Monteiro, O, Christott, T, Bennett, J, Aitmakhanova, K, Raux, B, Newman, J, Elkins, J, Arruda Bezerra, G, Krojer, T, Koekemoer, L, Von Delft, F, Bountr, C, Brennan, P, Fedorov, O.
Deposit date:2021-09-23
Release date:2022-10-05
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Crystal structure of S100A4 labeled with NU000846b.
To Be Published
3ONI
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BU of 3oni by Molmil
Crystal Structure of the second bromodomain of human BRD2 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 2, ...
Authors:Filippakopoulos, P, Picaud, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bradner, J.E, Structural Genomics Consortium (SGC)
Deposit date:2010-08-29
Release date:2010-10-06
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Selective inhibition of BET bromodomains.
Nature, 468, 2010
2JAV
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BU of 2jav by Molmil
Human Kinase with pyrrole-indolinone ligand
Descriptor: 5-[(Z)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE, SERINE/THREONINE-PROTEIN KINASE NEK2
Authors:Pike, A.C.W, Rellos, P, Das, S, Fedorov, O, Papagrigoriou, E, Debreczeni, J.E, Turnbull, A.P, Gorrec, F, Bray, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A, Weigelt, J, von Delft, F, Knapp, S.
Deposit date:2006-11-30
Release date:2006-12-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure and Regulation of the Human Nek2 Centrosomal Kinase
J.Biol.Chem., 282, 2007
2UZP
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BU of 2uzp by Molmil
Crystal structure of the C2 domain of human protein kinase C gamma.
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, COBALT (II) ION, ...
Authors:Pike, A.C.W, Amos, A, Johansson, C, Sobott, F, Savitsky, P, Berridge, G, Fedorov, O, Umeano, C, Gorrec, F, Bunkoczi, G, Debreczeni, J, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Sundstrom, M, Knapp, S.
Deposit date:2007-04-30
Release date:2007-05-29
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of C2 Domain of Protein Kinase C Gamma
To be Published
2VNA
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BU of 2vna by Molmil
Structure of Human Zinc-binding Alcohol Dehydrogenase 1 (ZADH1)
Descriptor: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PROSTAGLANDIN REDUCTASE 2
Authors:Shafqat, N, Kavanagh, K, Pike, A.C.W, Muniz, J.R.C, Pilka, E, Roos, A.K, Picaud, S, Johansson, C, Smee, C, Fedorov, O, Kochan, G, Edwards, A, Arrowsmith, C.H, Weigelt, J, Bountra, C, von Delft, F, Opperman, U.
Deposit date:2008-02-01
Release date:2009-02-17
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Structure of Human Zinc-Binding Alcohol Dehydrogenase 1 (Zadh1)
To be Published
2VD5
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BU of 2vd5 by Molmil
Structure of Human Myotonic Dystrophy Protein Kinase in Complex with the Bisindoylmaleide inhibitor BIM VIII
Descriptor: 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1-METHYL-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE, DMPK PROTEIN
Authors:Pike, A.C.W, Amos, A, Elkins, J, Bullock, A, Guo, K, Fedorov, O, Bunkoczi, G, Filippakopoulos, P, Pilka, E.S, Ugochukwu, E, Umeano, C, Niesen, F, Sundstrom, M, Weigelt, J, Edwards, A, Arrowsmith, C.H, von Delft, F, Knapp, S.
Deposit date:2007-09-30
Release date:2007-11-06
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of Dystrophia Myotonica Protein Kinase.
Protein Sci., 18, 2009
3U5L
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BU of 3u5l by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a benzo-triazepine ligand (BzT-7)
Descriptor: 1,2-ETHANEDIOL, 8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine, 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, Bracher, F, 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 (1.39 Å)
Cite:Benzodiazepines and benzotriazepines as protein interaction inhibitors targeting bromodomains of the BET family.
Bioorg.Med.Chem., 20, 2012
3CY2
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BU of 3cy2 by Molmil
Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a beta carboline ligand II
Descriptor: (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile, 1,2-ETHANEDIOL, CHLORIDE ION, ...
Authors:Filippakopoulos, P, Bullock, A, Fedorov, O, Huber, K, Bracher, F, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2008-04-25
Release date:2008-07-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:7,8-Dichloro-1-oxo-beta-carbolines as a Versatile Scaffold for the Development of Potent and Selective Kinase Inhibitors with Unusual Binding Modes
J.Med.Chem., 55, 2012
3CY3
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BU of 3cy3 by Molmil
Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and the JNK inhibitor V
Descriptor: (2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile, 1,2-ETHANEDIOL, Pimtide peptide, ...
Authors:Filippakopoulos, P, Bullock, A, Fedorov, O, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2008-04-25
Release date:2008-07-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and the JNK inhibitor V.
To be Published

219869

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