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PDB: 1160 件
6TT5
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BU of 6tt5 by Molmil
Crystal structure of DCLRE1C/Artemis
分子名称: 1,2-ETHANEDIOL, NICKEL (II) ION, Protein artemis, ...
著者Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
登録日2019-12-23
公開日2020-02-12
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
Nucleic Acids Res., 49, 2021
2UZC
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BU of 2uzc by Molmil
Structure of human PDLIM5 in complex with the C-terminal peptide of human alpha-actinin-1
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, PDZ AND LIM DOMAIN 5
著者Bunkoczi, G, Elkins, J, Salah, E, Burgess-Brown, N, Papagrigoriou, E, Pike, A.C.W, Turnbull, A, Gileadi, O, von Delft, F, Arrowsmith, C.H, Edwards, A, Sundstrom, M, Weigelt, J, Doyle, D.
登録日2007-04-27
公開日2007-05-08
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Unusual binding interactions in PDZ domain crystal structures help explain binding mechanisms.
Protein Sci., 19, 2010
2V1W
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BU of 2v1w by Molmil
Crystal structure of human LIM protein RIL (PDLIM4) PDZ domain bound to the C-terminal peptide of human alpha-actinin-1
分子名称: 1,2-ETHANEDIOL, MAGNESIUM ION, PDZ AND LIM DOMAIN PROTEIN 4, ...
著者Soundararajan, M, Shrestha, L, Pike, A.C.W, Salah, E, Burgess-Brown, N, Elkins, J, Umeano, C, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Sundstrom, M, Doyle, D.
登録日2007-05-30
公開日2007-06-12
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Unusual Binding Interactions in Pdz Domain Crystal Structures Help Explain Binding Mechanisms.
Protein Sci., 19, 2010
2V7O
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Crystal structure of human calcium-calmodulin-dependent protein kinase II gamma
分子名称: 1,2-ETHANEDIOL, BISINDOLYLMALEIMIDE IX, CALCIUM/CALMODULIN-DEPENDENT PROTEIN KINASE TYPE II GAMMA CHAIN
著者Pike, A.C.W, Rellos, P, Fedorov, O, Burgess-Brown, N, Shrestha, L, Ugochukwu, E, Pilka, E.S, von Delft, F, Edwards, A, Weigelt, J, Arrowsmith, C.H, Sundstrom, M, Knapp, S.
登録日2007-07-31
公開日2007-09-11
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Structure of the Camkiidelta/Calmodulin Complex Reveals the Molecular Mechanism of Camkii Kinase Activation.
Plos Biol., 8, 2010
2WM8
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Crystal structure of human magnesium-dependent phosphatase 1 of the haloacid dehalogenase superfamily (MGC5987)
分子名称: 1,2-ETHANEDIOL, MAGNESIUM-DEPENDENT PHOSPHATASE 1
著者Yue, W.W, Shafqat, N, Pike, A.C.W, Chaikuad, A, Bray, J.E, Pilka, E.W, Burgess-Brown, N, Hapka, E, Filippakopoulos, P, von Delft, F, Arrowsmith, C, Weigelt, J, Edwards, A, Bountra, C, Oppermann, U.
登録日2009-06-30
公開日2009-07-28
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Crystal Structure of Human Magnesium-Dependent Phosphatase 1 of the Haloacid Dehalogenase Superfamily (Mgc5987)
To be Published
2W2C
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STRUCTURE OF THE TETRADECAMERIC OLIGOMERISATION DOMAIN OF CALCIUM- CALMODULIN DEPENDENT PROTEIN KINASE II DELTA
分子名称: ACETATE ION, CADMIUM ION, CALCIUM/CALMODULIN-DEPENDENT PROTEIN KINASE TYPE II DELTA CHAIN
著者Pike, A.C.W, Rellos, P, Sethi, R, Salah, E, Burgess-Brown, N, Shrestha, L, Roos, A, Murray, J.W, von Delft, F, Edwards, A, Arrowsmith, C.H, Weigelt, J, Bountra, C, Knapp, S.
登録日2008-10-28
公開日2008-12-23
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structure of the Camkiidelta/Calmodulin Complex Reveals the Molecular Mechanism of Camkii Kinase Activation.
Plos Biol., 8, 2010
2VUW
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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
2WWW
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Crystal Structure of Methylmalonic Acidemia Type A Protein
分子名称: GUANOSINE-5'-DIPHOSPHATE, METHYLMALONIC ACIDURIA TYPE A PROTEIN, MITOCHONDRIAL, ...
著者Muniz, J.R.C, Gileadi, C, Froese, D.S, Yue, W.W, Pike, A.C.W, von Delft, F, Kochan, G, Sethi, R, Chaikuad, A, Pilka, E, Picaud, S, Phillips, C, Guo, K, Krysztofinska, E, Bray, J, Burgess-Brown, N, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, Gravel, R.A, Kavanagh, K.L, Oppermann, U.
登録日2009-10-30
公開日2009-11-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.64 Å)
主引用文献Structures of the Human Gtpase Mmaa and Vitamin B12-Dependent Methylmalonyl-Coa Mutase and Insight Into Their Complex Formation.
J.Biol.Chem., 285, 2010
6EK6
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BU of 6ek6 by Molmil
Crystal structure of KDM5B in complex with S49195a.
分子名称: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Lysine-specific demethylase 5B,Lysine-specific demethylase 5B, ...
著者Srikannathasan, V, Szykowska, A, Newman, J.A, Ruda, G.F, Strain-Damerell, C, Burgess-Brown, N.A, Vazquez-Rodriguez, S, Wright, M, Brennan, P.E, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F.
登録日2017-09-25
公開日2018-03-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Crystal structure of KDM5B in complex with S49195a.
To be published
6ES0
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BU of 6es0 by Molmil
Crystal structure of the kinase domain of human RIPK2 in complex with the activation loop targeting inhibitor CS-R35
分子名称: 2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)pyridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanylethanoic acid, Receptor-interacting serine/threonine-protein kinase 2
著者Pinkas, D.M, Bufton, J.C, Suebsuwong, C, Ray, S.S, Dai, B, Newman, J.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Degterev, A, Cuny, G.D, Bullock, A.N.
登録日2017-10-19
公開日2018-02-21
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献Activation loop targeting strategy for design of receptor-interacting protein kinase 2 (RIPK2) inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
6GI6
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BU of 6gi6 by Molmil
Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 5-methyl core.
分子名称: 1,2-ETHANEDIOL, 5-methyl-6-quinolin-5-yl-3~{H}-quinazolin-4-one, Activin receptor type-1, ...
著者Williams, E, Hudson, L, Bezerra, G.A, Sorrell, F, Mahajan, P, Kupinska, K, Hoelder, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N.
登録日2018-05-10
公開日2018-05-23
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.
J. Med. Chem., 61, 2018
6G5N
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BU of 6g5n by Molmil
Crystal structure of human SP100 in complex with bromodomain-focused fragment XS039818e 1-(3-Phenyl-1,2,4-oxadiazol-5-yl)methanamine
分子名称: (3-phenyl-1,2,4-oxadiazol-5-yl)methanamine, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
著者Talon, R.P.H, Krojer, T, Tallant, C, Nunez-Alonso, G, Fairhead, M, Szykowska, A, Collins, P, Pearce, N.M, Ng, J, MacLean, E, Wright, N, Douangamath, A, Brandao-Neto, J, Burgess-Brown, N, Huber, K, Knapp, S, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F.
登録日2018-03-29
公開日2018-04-11
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.765 Å)
主引用文献Identifying small molecule binding sites for epigenetic proteins at domain-domain interfaces
Biorxiv, 2018
6FU5
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BU of 6fu5 by Molmil
Structure of the kinase domain of human RIPK2 in complex with the inhibitor CSLP18
分子名称: Receptor-interacting serine/threonine-protein kinase 2, ~{N}-[5-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-2-methoxy-phenyl]propane-1-sulfonamide
著者Pinkas, D.M, Bufton, J.C, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N.
登録日2018-02-26
公開日2018-04-25
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (3.26 Å)
主引用文献Small molecule inhibitors reveal an indispensable scaffolding role of RIPK2 in NOD2 signaling.
EMBO J., 37, 2018
6GIP
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BU of 6gip by Molmil
Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 2, 5-dimethyl core.
分子名称: 1,2-ETHANEDIOL, 2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one, Activin receptor type-1, ...
著者Williams, E, Hudson, L, Bezerra, G.A, Sorrell, F, Mathea, S, Chen, Z, Mahajan, P, Kupinska, K, Hoelder, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N.
登録日2018-05-14
公開日2018-05-23
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.
J. Med. Chem., 61, 2018
6G5P
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BU of 6g5p by Molmil
Crystal structure of human SP100 in complex with bromodomain-focused fragment FM009493b 2,3-Dimethoxy-2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-amine
分子名称: (2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
著者Talon, R.P.H, Krojer, T, Tallant, C, Nunez-Alonso, G, Fairhead, M, Szykowska, A, Collins, P, Pearce, N.M, Ng, J, MacLean, E, Wright, N, Douangamath, A, Brandao-Neto, J, Burgess-Brown, N, Huber, K, Knapp, S, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F.
登録日2018-03-29
公開日2018-04-11
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Identifying small molecule binding sites for epigenetic proteins at domain-domain interfaces
Biorxiv, 2018
6GY5
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Crystal structure of the kelch domain of human KLHL20 in complex with DAPK1 peptide
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, Death-associated protein kinase 1, ...
著者Chen, Z, Hozjan, V, Strain-Damerell, C, Williams, E, Wang, D, Cooper, C.D.O, Sanvitale, C.E, Fairhead, M, Carpenter, E.P, Pike, A.C.W, Krojer, T, Srikannathasan, V, Sorrell, F, Johansson, C, Mathea, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N.
登録日2018-06-28
公開日2018-08-08
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.086 Å)
主引用文献Structural Basis for Recruitment of DAPK1 to the KLHL20 E3 Ligase.
Structure, 27, 2019
6GWR
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Structure of the kinase domain of human DDR1 in complex with a potent and selective inhibitor of DDR1 and DDR2
分子名称: 1,2-ETHANEDIOL, 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide, Epithelial discoidin domain-containing receptor 1, ...
著者Pinkas, D.M, Fox, A.E, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N.
登録日2018-06-25
公開日2018-08-08
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Design, Synthesis, and Biological Evaluation of 3-(Imidazo[1,2- a]pyrazin-3-ylethynyl)-4-isopropyl- N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)benzamide as a Dual Inhibitor of Discoidin Domain Receptors 1 and 2.
J. Med. Chem., 61, 2018
6GIN
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BU of 6gin by Molmil
Crystal structure of the ACVR1 (ALK2) kinase in complex with an Quinazolinone based ALK2 inhibitor with a 4-morpholinophenyl solvent accessible group.
分子名称: 1,2-ETHANEDIOL, 3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one, Activin receptor type-1, ...
著者Williams, E, Hudson, L, Bezerra, G.A, Kopec, J, Mahajan, P, Kupinska, K, Hoelder, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N.
登録日2018-05-14
公開日2018-05-23
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.
J. Med. Chem., 61, 2018
6EJ1
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Crystal structure of KDM5B in complex with KDOPZ48a.
分子名称: 1,2-ETHANEDIOL, 5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile, DIMETHYL SULFOXIDE, ...
著者Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F.
登録日2017-09-19
公開日2018-05-02
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Crystal structure of KDM5B in complex with KDOPZ48a.
to be published
6EIY
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Crystal structure of KDM5B in complex with KDOPZ000034a.
分子名称: 1,2-ETHANEDIOL, 2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide, DIMETHYL SULFOXIDE, ...
著者Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F.
登録日2017-09-19
公開日2018-05-02
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Crystal structure of KDM5B in complex with KDOPZ000034a.
to be published
6EJ0
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Crystal structure of KDM5B in complex with KDOPZ000049a.
分子名称: 1,2-ETHANEDIOL, 7-oxidanylidene-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile, DIMETHYL SULFOXIDE, ...
著者Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F.
登録日2017-09-19
公開日2018-05-02
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Crystal structure of KDM5B in complex with KDOPZ000049a.
to be published
6EKK
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Crystal structure of GEF domain of DENND 1A in complex with Rab GTPase Rab35-GDP bound state.
分子名称: 1,2-ETHANEDIOL, DENN domain-containing protein 1A, GUANOSINE-5'-DIPHOSPHATE, ...
著者Srikannathasan, V, Szykowska, A, Tallant, C, Strain-Damerell, C, Kopec, J, Kupinska, K, Mukhopadhyay, S, Gavin, M, Wang, D, Chalk, R, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Huber, K.
登録日2017-09-26
公開日2018-10-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Crystal structure of DENND1A-RAB35 complex with GDP bound state.
To be published
6EIU
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Crystal structure of KDM5B in complex with KDOPZ29a
分子名称: 1,2-ETHANEDIOL, 8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[1,2-b]pyridazine-3-carbonitrile, DIMETHYL SULFOXIDE, ...
著者Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F.
登録日2017-09-19
公開日2018-05-02
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Crystal structure of KDM5B in complex with KDOPZ29a.
to be published
6FCX
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Structure of human 5,10-methylenetetrahydrofolate reductase (MTHFR)
分子名称: CITRIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, Methylenetetrahydrofolate reductase, ...
著者Kopec, J, Bezerra, G.A, Oberholzer, A.E, Rembeza, E, Sorrell, F.J, Chalk, R, Borkowska, O, Ellis, K, Kupinska, K, Krojer, T, Burgess-Brown, N, Von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Froese, D.S, Baumgartner, M, Yue, W.W, Structural Genomics Consortium (SGC)
登録日2017-12-21
公開日2018-05-16
最終更新日2018-07-04
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural basis for the regulation of human 5,10-methylenetetrahydrofolate reductase by phosphorylation and S-adenosylmethionine inhibition.
Nat Commun, 9, 2018
6G57
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Structure of the H1 domain of human KCTD8
分子名称: BTB/POZ domain-containing protein KCTD8
著者Pinkas, D.M, Bufton, J.C, Strain-Damerell, C.M, Fairhead, M, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N.
登録日2018-03-29
公開日2019-03-20
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure of the H1 domain of human KCTD8
To Be Published

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