7BF6
 
 | | Crystal structure of SARS-CoV-2 macrodomain in complex with remdesivir metabolite GS-441524 | | 分子名称: | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile, 1,2-ETHANEDIOL, Papain-like protease nsp3 | | 著者 | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | 登録日 | 2020-12-31 | | 公開日 | 2021-01-13 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
|
|
4CKR
 | | Crystal structure of the human DDR1 kinase domain in complex with DDR1-IN-1 | | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo-2,3-dihydro-1h-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide, EPITHELIAL DISCOIDIN DOMAIN-CONTAINING RECEPTOR 1 | | 著者 | Canning, P, Elkins, J.M, Goubin, S, Mahajan, P, Krojer, T, Newman, J.A, Dixon-Clarke, S, Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | | 登録日 | 2014-01-07 | | 公開日 | 2014-01-15 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of a Potent and Selective Ddr1 Receptor Tyrosine Kinase Inhibitor.
Acs Chem.Biol., 8, 2013
|
|
6Y2D
 | | Crystal structure of the second KH domain of FUBP1 | | 分子名称: | Far upstream element-binding protein 1, GLYCEROL, SULFATE ION | | 著者 | Ni, X, Chaikuad, A, Joerger, A.C, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-02-15 | | 公開日 | 2020-03-25 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Comparative structural analyses and nucleotide-binding characterization of the four KH domains of FUBP1.
Sci Rep, 10, 2020
|
|
6Y2C
 | | Crystal structure of the third KH domain of FUBP1 | | 分子名称: | 1,2-ETHANEDIOL, Far upstream element-binding protein 1, ZINC ION | | 著者 | Ni, X, Joerger, A.C, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-02-15 | | 公開日 | 2020-03-25 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Comparative structural analyses and nucleotide-binding characterization of the four KH domains of FUBP1.
Sci Rep, 10, 2020
|
|
6Y24
 | | Crystal structure of fourth KH domain of FUBP1 | | 分子名称: | 1,2-ETHANEDIOL, Far upstream element-binding protein 1 | | 著者 | Ni, X, Joerger, A.C, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-02-14 | | 公開日 | 2020-03-25 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Comparative structural analyses and nucleotide-binding characterization of the four KH domains of FUBP1.
Sci Rep, 10, 2020
|
|
6YWL
 | | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with ADP-ribose | | 分子名称: | 1,2-ETHANEDIOL, ADENOSINE-5-DIPHOSPHORIBOSE, MAGNESIUM ION, ... | | 著者 | Schroeder, M, Ni, X, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-29 | | 公開日 | 2020-05-06 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
|
|
6YTA
 | | CLK1 bound with imidazopyridazine (Cpd 1) | | 分子名称: | 1,2-ETHANEDIOL, 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PHENYL)ETHANONE, Dual specificity protein kinase CLK1 | | 著者 | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-24 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
|
|
6YTG
 | | CLK1 bound with beta-carboline KH-CARB13 (Cpd 3) | | 分子名称: | (4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile, Dual specificity protein kinase CLK1 | | 著者 | Schroeder, M, Chaikuad, A, Huber, K, Bracher, F, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-24 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
|
|
6YTE
 | | CLK1 bound with benzothiazole Tg003 (Cpd 2) | | 分子名称: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, Dual specificity protein kinase CLK1 | | 著者 | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-24 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
|
|
6YWK
 | | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with HEPES | | 分子名称: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, MAGNESIUM ION, ... | | 著者 | Ni, X, Schroeder, M, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-29 | | 公開日 | 2020-05-06 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
|
|
6YTD
 | | CLK1 V324A mutant bound with benzothiazole Tg003 (Cpd 2) | | 分子名称: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, Dual specificity protein kinase CLK1 | | 著者 | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-24 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
|
|
6YTY
 | | CLK3 A319V mutant bound with benzothiazole Tg003 (Cpd 2) | | 分子名称: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, 1,2-ETHANEDIOL, Dual specificity protein kinase CLK3 | | 著者 | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-24 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
|
|
6YWM
 | | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with MES | | 分子名称: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, ... | | 著者 | Ni, X, Schroeder, M, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-29 | | 公開日 | 2020-05-06 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | | 主引用文献 | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
|
|
7BF5
 | | Crystal structure of SARS-CoV-2 macrodomain in complex with ADP-ribose-phosphate (ADP-ribose-2'-phosphate, ADPRP) | | 分子名称: | 1,2-ETHANEDIOL, MAGNESIUM ION, NSP3 macrodomain, ... | | 著者 | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | 登録日 | 2020-12-31 | | 公開日 | 2021-01-13 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
|
|
6G36
 | | Crystal structure of haspin in complex with 5-chlorotubercidin | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-chlorotubercidin, COBALT (II) ION, ... | | 著者 | Heroven, C, Chaikuad, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2018-03-24 | | 公開日 | 2018-04-18 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times.
Angew. Chem. Int. Ed. Engl., 57, 2018
|
|
7BF3
 | | Crystal structure of SARS-CoV-2 macrodomain in complex with adenosine | | 分子名称: | 1,2-ETHANEDIOL, ADENOSINE, MAGNESIUM ION, ... | | 著者 | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | 登録日 | 2020-12-31 | | 公開日 | 2021-01-13 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
|
|
4NRC
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with compound-3 N01186 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide, ... | | 著者 | Muniz, J.R.C, Felletar, I, Chaikuad, A, Filippakopoulos, P, Ferguson, F.M, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ciulli, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2013-11-26 | | 公開日 | 2013-12-25 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Targeting low-druggability bromodomains: fragment based screening and inhibitor design against the BAZ2B bromodomain.
J.Med.Chem., 56, 2013
|
|
4AW6
 | | Crystal structure of the human nuclear membrane zinc metalloprotease ZMPSTE24 (FACE1) | | 分子名称: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CAAX PRENYL PROTEASE 1 HOMOLOG, ZINC ION | | 著者 | Pike, A.C.W, Dong, Y.Y, Quigley, A, Dong, L, Cooper, C.D.O, Chaikuad, A, Goubin, S, Shrestha, L, Li, Q, Mukhopadhyay, S, Yang, J, Xia, X, Shintre, C.A, Barr, A.J, Berridge, G, Chalk, R, Bray, J.E, von Delft, F, Bullock, A, Bountra, C, Arrowsmith, C.H, Edwards, A, Burgess-Brown, N, Carpenter, E.P. | | 登録日 | 2012-05-31 | | 公開日 | 2012-07-25 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | | 主引用文献 | The Structural Basis of Zmpste24-Dependent Laminopathies.
Science, 339, 2013
|
|
3IAR
 | | The crystal structure of human adenosine deaminase | | 分子名称: | (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol, Adenosine deaminase, GLYCEROL, ... | | 著者 | Ugochukwu, E, Zhang, Y, Hapka, E, Yue, W.W, Bray, J.E, Muniz, J, Burgess-Brown, N, Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Kavanagh, K.L, Oppermann, U, Structural Genomics Consortium (SGC) | | 登録日 | 2009-07-14 | | 公開日 | 2009-08-11 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | | 主引用文献 | The crystal structure of human adenosine deaminase
To be Published
|
|
7A7G
 | | Soluble epoxide hydrolase in complex with TK90 | | 分子名称: | (2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid, Bifunctional epoxide hydrolase 2 | | 著者 | Ni, X, Kramer, J.S, Kirchner, T, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-08-28 | | 公開日 | 2021-08-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Combined Cardioprotective and Adipocyte Browning Effects Promoted by the Eutomer of Dual sEH/PPAR gamma Modulator.
J.Med.Chem., 64, 2021
|
|
7A7H
 | | Crystal structure of PPARgamma in complex with compound TK90 | | 分子名称: | (2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid, 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma | | 著者 | Ni, X, Kirchner, T, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-08-28 | | 公開日 | 2021-08-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Combined Cardioprotective and Adipocyte Browning Effects Promoted by the Eutomer of Dual sEH/PPAR gamma Modulator.
J.Med.Chem., 64, 2021
|
|
3K2O
 | | Structure of an oxygenase | | 分子名称: | ACETATE ION, Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6, CHLORIDE ION, ... | | 著者 | Krojer, T, McDonough, M.A, Clifton, I.J, Mantri, M, Ng, S.S, Pike, A.C.W, Butler, D.S, Webby, C.J, Kochan, G, Bhatia, C, Bray, J.E, Chaikuad, A, Gileadi, O, von Delft, F, Weigelt, J, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Schofield, C.J, Kavanagh, K.L, Oppermann, U, Structural Genomics Consortium (SGC) | | 登録日 | 2009-09-30 | | 公開日 | 2009-11-03 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Crystal Structure of the 2-Oxoglutarate- and Fe(II)-Dependent Lysyl Hydroxylase JMJD6.
J.Mol.Biol., 401, 2010
|
|
6G37
 | | Crystal structure of haspin in complex with 5-fluorotubercidin | | 分子名称: | 5-fluorotubercidin, PHOSPHATE ION, Serine/threonine-protein kinase haspin | | 著者 | Heroven, C, Chaikuad, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2018-03-24 | | 公開日 | 2018-04-18 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times.
Angew. Chem. Int. Ed. Engl., 57, 2018
|
|
6G3A
 | | Crystal structure of haspin F605T mutant in complex with 5-iodotubercidin | | 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, DIMETHYL SULFOXIDE, IODIDE ION, ... | | 著者 | Heroven, C, Chaikuad, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2018-03-24 | | 公開日 | 2018-04-18 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times.
Angew. Chem. Int. Ed. Engl., 57, 2018
|
|
7B9O
 | | Crystal structure of Retinoic Acid Receptor alpha (RXRA) in complexed with S169 inhibitor | | 分子名称: | 3-(5-(3,5-bis(trifluoromethyl)phenyl)-4-phenyloxazol-2-yl)propanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | 著者 | Ni, X, Chaikuad, A, Schierle, S, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-12-14 | | 公開日 | 2021-02-10 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Oxaprozin Analogues as Selective RXR Agonists with Superior Properties and Pharmacokinetics.
J.Med.Chem., 64, 2021
|
|
