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3K2L
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BU of 3k2l by Molmil
Crystal Structure of dual-specificity tyrosine phosphorylation regulated kinase 2 (DYRK2)
分子名称: CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 2, SODIUM ION, ...
著者Filippakopoulos, P, Myrianthopoulos, V, Soundararajan, M, Krojer, T, Hapka, E, Fedorov, O, Berridge, G, Wang, J, Shrestha, L, Pike, A.C.W, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Mikros, E, Knapp, S, Structural Genomics Consortium (SGC)
登録日2009-09-30
公開日2009-10-13
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Structures of Down Syndrome Kinases, DYRKs, Reveal Mechanisms of Kinase Activation and Substrate Recognition.
Structure, 21, 2013
4HBV
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BU of 4hbv by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand
分子名称: 1,2-ETHANEDIOL, 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one, Bromodomain-containing protein 4
著者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)
登録日2012-09-28
公開日2012-10-31
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献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
3JUV
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BU of 3juv by Molmil
Crystal structure of human lanosterol 14alpha-demethylase (CYP51)
分子名称: Cycloheptakis-(1-4)-(alpha-D-glucopyranose), Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE
著者Strushkevich, N, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Usanov, S.A, Park, H, Structural Genomics Consortium (SGC)
登録日2009-09-15
公開日2010-03-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (3.12 Å)
主引用文献Structural basis of human CYP51 inhibition by antifungal azoles.
J. Mol. Biol., 397, 2010
5LWN
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BU of 5lwn by Molmil
Crystal structure of JAK3 in complex with Compound 5 (FM409)
分子名称: (2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide, (~{Z})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide, 1,2-ETHANEDIOL, ...
著者Chaikuad, A, Forster, M, Mukhopadhyay, S, Kupinska, K, Ellis, K, Mahajan, P, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2016-09-18
公開日2016-10-26
最終更新日2016-11-30
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket.
Cell Chem Biol, 23, 2016
3K1Z
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Crystal Structure of Human Haloacid Dehalogenase-like Hydrolase Domain containing 3 (HDHD3)
分子名称: 1,2-ETHANEDIOL, GLYCEROL, Haloacid dehalogenase-like hydrolase domain-containing protein 3
著者Ugochukwu, E, Guo, K, Yue, W.W, Pilka, E, Picaud, S, Muniz, J, Pike, A.C.W, Krojer, T, Gomes, M, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Kavanagh, K, Oppermann, U, Structural Genomics Consortium (SGC)
登録日2009-09-29
公開日2009-11-03
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Crystal Structure of Human Haloacid Dehalogenase-like Hydrolase Domain containing 3 (HDHD3)
To be Published
3KHF
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BU of 3khf by Molmil
The crystal structure of the PDZ domain of human Microtubule Associated Serine/Threonine Kinase 3 (MAST3)
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, Microtubule-associated serine/threonine-protein kinase 3
著者Roos, A, Elkins, J, Savitsky, P, Wang, J, Ugochukwu, E, Murray, J, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, von Delft, F, Knapp, S, Structural Genomics Consortium (SGC)
登録日2009-10-30
公開日2009-12-08
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献The crystal structure of the PDZ domain of human Microtubule Associated Serine/Threonine Kinase 3 (MAST3)
To be Published
3KHE
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BU of 3khe by Molmil
Crystal structure of the calcium-loaded calmodulin-like domain of the CDPK, 541.m00134 from toxoplasma gondii
分子名称: CALCIUM ION, Calmodulin-like domain protein kinase isoform 3, GLYCEROL, ...
著者Wernimont, A.K, Hutchinson, A, Artz, J.D, Mackenzie, F, Cossar, D, Kozieradzki, I, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Hui, R, Qiu, W, Amani, M, Structural Genomics Consortium (SGC)
登録日2009-10-30
公開日2010-01-19
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structures of parasitic CDPK domains point to a common mechanism of activation.
Proteins, 79, 2011
3L11
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BU of 3l11 by Molmil
Crystal Structure of the Ring Domain of RNF168
分子名称: E3 ubiquitin-protein ligase RNF168, MALONATE ION, ZINC ION
著者Neculai, D, Yermekbayeva, L, Crombet, L, Weigelt, J, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC)
登録日2009-12-10
公開日2010-01-19
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Molecular insights into the function of RING finger (RNF)-containing proteins hRNF8 and hRNF168 in Ubc13/Mms2-dependent ubiquitylation.
J.Biol.Chem., 287, 2012
4HBW
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BU of 4hbw by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazoline ligand
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, ...
著者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)
登録日2012-09-28
公開日2012-10-31
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献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
4GPJ
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BU of 4gpj by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a isoxazolylbenzimidazole ligand
分子名称: (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, ...
著者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)
登録日2012-08-21
公開日2012-10-17
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献The design and synthesis of 5- and 6-isoxazolylbenzimidazoles as selective inhibitors of the BET bromodomains.
Medchemcomm, 4, 2013
3K35
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BU of 3k35 by Molmil
Crystal Structure of Human SIRT6
分子名称: ADENOSINE-5-DIPHOSPHORIBOSE, NAD-dependent deacetylase sirtuin-6, SULFATE ION, ...
著者Pan, P.W, Dong, A, Qiu, W, Loppnau, P, Wang, J, Ravichandran, M, Bochkarev, A, Bountra, C, Weigelt, J, Arrowsmith, C.H, Min, J, Edwards, A.M, Structural Genomics Consortium (SGC)
登録日2009-10-01
公開日2009-12-08
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure and biochemical functions of SIRT6.
J.Biol.Chem., 286, 2011
5LWM
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BU of 5lwm by Molmil
Crystal structure of JAK3 in complex with Compound 4 (FM381)
分子名称: 1,2-ETHANEDIOL, 1-phenylurea, 2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide, ...
著者Chaikuad, A, Forster, M, Mukhopadhyay, S, Kupinska, K, Ellis, K, Mahajan, P, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2016-09-18
公開日2016-10-26
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket.
Cell Chem Biol, 23, 2016
4H12
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BU of 4h12 by Molmil
The crystal structure of methyltransferase domain of human SET domain-containing protein 2 in complex with S-adenosyl-L-homocysteine
分子名称: CHLORIDE ION, Histone-lysine N-methyltransferase SETD2, S-ADENOSYL-L-HOMOCYSTEINE, ...
著者Amaya, M.F, Dong, A, Zeng, H, Mackenzie, F, Bunnage, M, Weigelt, J, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Wu, H, Structural Genomics Consortium (SGC)
登録日2012-09-10
公開日2012-10-03
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Sinefungin Derivatives as Inhibitors and Structure Probes of Protein Lysine Methyltransferase SETD2.
J.Am.Chem.Soc., 134, 2012
3KHU
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BU of 3khu by Molmil
Crystal structure of human UDP-glucose dehydrogenase Glu161Gln, in complex with thiohemiacetal intermediate
分子名称: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, UDP-glucose 6-dehydrogenase, ...
著者Chaikuad, A, Egger, S, Yue, W.W, Guo, K, Sethi, R, Filippakopoulos, P, Muniz, J.R.C, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A.M, Kavanagh, K.L, Nidetzky, B, Oppermann, U, Structural Genomics Consortium (SGC)
登録日2009-10-30
公開日2009-11-17
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural and Kinetic Evidence That Catalytic Reaction of Human UDP-glucose 6-Dehydrogenase Involves Covalent Thiohemiacetal and Thioester Enzyme Intermediates.
J.Biol.Chem., 287, 2012
3JPV
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Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a pyrrolo[2,3-a]carbazole ligand
分子名称: 1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde, Peptide (PIMTIDE) ARKRRRHPSGPPTA, Proto-oncogene serine/threonine-protein kinase Pim-1
著者Filippakopoulos, P, Bullock, A.N, Fedorov, O, Akue-Gedu, R, Rossignol, E, Azzaro, S, Bain, J, Cohen, P, Prudhomme, M, Moreau, P, Amizon, F, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2009-09-04
公開日2009-10-27
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Synthesis, kinase inhibitory potencies, and in vitro antiproliferative evaluation of new pim kinase inhibitors.
J.Med.Chem., 52, 2009
2VUW
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BU of 2vuw by Molmil
Structure of human haspin kinase domain
分子名称: (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ...
著者Eswaran, J, Murray, J.W, Filippakopoulos, P, Soundararajan, M, Pike, A.C.W, von Delft, F, Picaud, S, Keates, T, King, O, Wickstroem, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Fedorov, O, Burgess-Brown, N, Bray, J, Knapp, S.
登録日2008-05-30
公開日2008-09-16
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure and Functional Characterization of the Atypical Human Kinase Haspin.
Proc.Natl.Acad.Sci.USA, 106, 2009
3K21
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Crystal Structure of carboxy-terminus of PFC0420w.
分子名称: ACETATE ION, CALCIUM ION, Calcium-dependent protein kinase 3, ...
著者Wernimont, A.K, Hutchinson, A, Artz, J.D, Mackenzie, F, Cossar, D, Kozieradzki, I, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Hui, R, Amani, M, Structural Genomics Consortium (SGC)
登録日2009-09-29
公開日2010-01-26
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献Structures of parasitic CDPK domains point to a common mechanism of activation.
Proteins, 79, 2011
5LVR
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BU of 5lvr by Molmil
Crystal structure of human PCAF bromodomain in complex with compound-E (CPD-E)
分子名称: 1,2-ETHANEDIOL, 5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide, DIMETHYL SULFOXIDE, ...
著者Chaikuad, A, Filippakopoulos, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hopkins, A.L, Knapp, S, Structural Genomics Consortium (SGC)
登録日2016-09-14
公開日2016-10-26
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
ACS Med Chem Lett, 7, 2016
2WZ1
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BU of 2wz1 by Molmil
STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN SOLUBLE GUANYLATE CYCLASE 1 BETA 3.
分子名称: 1,2-ETHANEDIOL, GUANYLATE CYCLASE SOLUBLE SUBUNIT BETA-1
著者Allerston, C.K, Cooper, C.D.O, Muniz, J, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, Gileadi, O.
登録日2009-11-23
公開日2009-12-01
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Crystal Structures of the Catalytic Domain of Human Soluble Guanylate Cyclase.
Plos One, 8, 2013
4IKP
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BU of 4ikp by Molmil
Crystal structure of coactivator-associated arginine methyltransferase 1 with methylenesinefungin
分子名称: (2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid, GLYCEROL, Histone-arginine methyltransferase CARM1, ...
著者Dong, A, Dombrovski, L, He, H, Ibanez, G, Wernimont, A, Zheng, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Min, J, Luo, M, Wu, H, Structural Genomics Consortium (SGC)
登録日2012-12-27
公開日2013-02-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A chemical probe of CARM1 alters epigenetic plasticity against breast cancer cell invasion.
Elife, 8, 2019
2WA0
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BU of 2wa0 by Molmil
Crystal structure of the human MAGEA4
分子名称: MELANOMA-ASSOCIATED ANTIGEN 4
著者Roos, A.K, Cooper, C.D.O, Ugochukwu, E, W Yue, W, Berridge, G, Elkins, J.M, Pike, A.C.W, Bray, J, Filippakopoulos, P, Muniz, J, Chaikuad, A, Burgess-Brown, N, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, von Delft, F, Gileadi, O, Oppermann, U.
登録日2009-01-31
公開日2009-03-10
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structures of Two Melanoma-Associated Antigens Suggest Allosteric Regulation of Effector Binding.
Plos One, 11, 2016
3K5K
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Discovery of a 2,4-Diamino-7-aminoalkoxy-quinazoline as a Potent Inhibitor of Histone Lysine Methyltransferase, G9a
分子名称: 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, ...
著者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)
登録日2009-10-07
公開日2009-11-10
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of a 2,4-diamino-7-aminoalkoxyquinazoline as a potent and selective inhibitor of histone lysine methyltransferase G9a.
J.Med.Chem., 52, 2009
3JUS
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BU of 3jus by Molmil
Crystal structure of human lanosterol 14alpha-demethylase (CYP51) in complex with econazole
分子名称: 1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole, 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE, Cycloheptakis-(1-4)-(alpha-D-glucopyranose), ...
著者Strushkevich, N, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Usanov, S.A, Park, H, Structural Genomics Consortium (SGC)
登録日2009-09-15
公開日2010-03-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structural basis of human CYP51 inhibition by antifungal azoles.
J. Mol. Biol., 397, 2010
3KU2
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Crystal Structure of inactivated form of CDPK1 from toxoplasma gondii, TGME49.101440
分子名称: Calmodulin-domain protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, UNKNOWN ATOM OR ION
著者Wernimont, A.K, Artz, J.D, Finnerty, P, Xiao, T, He, H, Mackenzie, F, Sinestera, G, Hassani, A.A, Wasney, G, Vedadi, M, Lourido, S, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Sibley, D.L, Hui, R, Lin, Y.H, Structural Genomics Consortium (SGC)
登録日2009-11-26
公開日2010-02-16
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structures of apicomplexan calcium-dependent protein kinases reveal mechanism of activation by calcium.
Nat.Struct.Mol.Biol., 17, 2010
3L50
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The crystal structure of human Glia Maturation Factor, Gamma (GMFG)
分子名称: CHLORIDE ION, Glia maturation factor gamma
著者Ugochukwu, E, Pilka, E, Krysztofinska, E, Hapka, E, Krojer, T, Muniz, J, Vollmar, M, Pike, A.C.W, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Kavanagh, K.L, Oppermann, U, Structural Genomics Consortium (SGC)
登録日2009-12-21
公開日2010-02-02
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献The crystal structure of human Glia Maturation Factor, Gamma (GMFG)
To be Published

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