7PID
 
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN060 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | 登録日 | 2021-08-19 | | 公開日 | 2022-09-21 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.496 Å) | | 主引用文献 | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PIH
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN093 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one, CHLORIDE ION, ... | | 著者 | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | 登録日 | 2021-08-19 | | 公開日 | 2022-09-21 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.374 Å) | | 主引用文献 | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PIE
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN068 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | 登録日 | 2021-08-19 | | 公開日 | 2022-09-21 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.427 Å) | | 主引用文献 | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PIG
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN088 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | 登録日 | 2021-08-19 | | 公開日 | 2022-09-21 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.553 Å) | | 主引用文献 | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7QET
 | | human Connexin 26 dodecamer at 20mmHg PCO2, pH7.4 | | 分子名称: | DODECYL-BETA-D-MALTOSIDE, Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE | | 著者 | Brotherton, D.H, Cameron, A.D, Savva, C.G, Ragan, T.J. | | 登録日 | 2021-12-03 | | 公開日 | 2022-03-30 | | 最終更新日 | 2022-05-18 | | 実験手法 | ELECTRON MICROSCOPY (2.1 Å) | | 主引用文献 | Conformational changes and CO 2 -induced channel gating in connexin26.
Structure, 30, 2022
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7QEW
 | | human Connexin 26 class 2 hexamer at 90mmHg PCO2, pH7.4 | | 分子名称: | DODECYL-BETA-D-MALTOSIDE, Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE | | 著者 | Brotherton, D.H, Cameron, A.D, Savva, C.G, Ragan, T.J. | | 登録日 | 2021-12-03 | | 公開日 | 2022-03-30 | | 最終更新日 | 2022-05-18 | | 実験手法 | ELECTRON MICROSCOPY (2.1 Å) | | 主引用文献 | Conformational changes and CO 2 -induced channel gating in connexin26.
Structure, 30, 2022
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7QER
 | | human Connexin 26 dodecamer at 55mm Hg PCO2, pH7.4 | | 分子名称: | DODECYL-BETA-D-MALTOSIDE, Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE | | 著者 | Brotherton, D.H, Cameron, A.D, Savva, C.G, Ragan, T.J. | | 登録日 | 2021-12-03 | | 公開日 | 2022-03-30 | | 最終更新日 | 2022-05-18 | | 実験手法 | ELECTRON MICROSCOPY (2.2 Å) | | 主引用文献 | Conformational changes and CO 2 -induced channel gating in connexin26.
Structure, 30, 2022
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7QEQ
 | | human Connexin 26 dodecamer at 90mmHg PCO2, pH7.4 | | 分子名称: | DODECYL-BETA-D-MALTOSIDE, Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE | | 著者 | Brotherton, D.H, Cameron, A.D, Savva, C.G, Ragan, T.J. | | 登録日 | 2021-12-03 | | 公開日 | 2022-03-30 | | 最終更新日 | 2022-05-18 | | 実験手法 | ELECTRON MICROSCOPY (1.9 Å) | | 主引用文献 | Conformational changes and CO 2 -induced channel gating in connexin26.
Structure, 30, 2022
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7QEU
 | | human Connexin 26 at 55mmHg PCO2, pH7.4: two masked subunits, class B | | 分子名称: | DODECYL-BETA-D-MALTOSIDE, Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE | | 著者 | Brotherton, D.H, Cameron, A.D, Savva, C.G, Ragan, T.J. | | 登録日 | 2021-12-03 | | 公開日 | 2022-06-15 | | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | | 主引用文献 | Conformational changes and CO 2 -induced channel gating in connexin26.
Structure, 30, 2022
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7QES
 | | human Connexin 26 at 55mm Hg PCO2, pH7.4: two masked subunits, class A | | 分子名称: | DODECYL-BETA-D-MALTOSIDE, Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE | | 著者 | Brotherton, D.H, Cameron, A.D, Savva, C.G, Ragan, T.J. | | 登録日 | 2021-12-03 | | 公開日 | 2022-06-15 | | 実験手法 | ELECTRON MICROSCOPY (2.6 Å) | | 主引用文献 | Conformational changes and CO 2 -induced channel gating in connexin26.
Structure, 30, 2022
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7QEV
 | | human Connexin 26 at 55mm Hg PCO2, pH7.4:two masked subunits, class D | | 分子名称: | DODECYL-BETA-D-MALTOSIDE, Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE | | 著者 | Brotherton, D.H, Cameron, A.D, Savva, C.G, Ragan, T.J. | | 登録日 | 2021-12-03 | | 公開日 | 2022-06-15 | | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | | 主引用文献 | Conformational changes and CO 2 -induced channel gating in connexin26.
Structure, 30, 2022
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7QEO
 | | human Connexin 26 at 55mm Hg PCO2, pH7.4: two masked subunits, class C | | 分子名称: | DODECYL-BETA-D-MALTOSIDE, Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE | | 著者 | Brotherton, D.H, Cameron, A.D, Savva, C.G, Ragan, T.J. | | 登録日 | 2021-12-03 | | 公開日 | 2022-06-22 | | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | | 主引用文献 | Conformational changes and CO 2 -induced channel gating in connexin26.
Structure, 30, 2022
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2ATF
 | | X-RAY STRUCTURE OF cysteine dioxygenase type I FROM MUS MUSCULUS MM.241056 | | 分子名称: | 1,2-ETHANEDIOL, Cysteine dioxygenase type I, NICKEL (II) ION | | 著者 | Wesenberg, G.E, Phillips Jr, G.N, Mccoy, J.G, Bitto, E, Bingman, C.A, Allard, S.T.M, Center for Eukaryotic Structural Genomics (CESG) | | 登録日 | 2005-08-24 | | 公開日 | 2005-10-18 | | 最終更新日 | 2017-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Structure and mechanism of mouse cysteine dioxygenase.
Proc.Natl.Acad.Sci.Usa, 103, 2006
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2AJL
 | | X-ray Structure of Novel Biaryl-Based Dipeptidyl peptidase IV inhibitor | | 分子名称: | 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4 | | 著者 | Qiao, L, Baumann, C.A, Crysler, C.S, Ninan, N.S, Abad, M.C, Spurlino, J.C, DesJarlais, R.L, Kervinen, J, Neeper, M.P, Bayoumy, S.S. | | 登録日 | 2005-08-02 | | 公開日 | 2005-11-08 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery, SAR, and X-ray structure of novel biaryl-based dipeptidyl peptidase IV inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
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2ATI
 | | Glycogen Phosphorylase Inhibitors | | 分子名称: | Glycogen phosphorylase, liver form, N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA, ... | | 著者 | Klabunde, T, Wendt, K.U, Kadereit, D, Brachvogel, V, Burger, H.J, Herling, A.W, Oikonomakos, N.G, Schmoll, D, Sarubbi, E, von Roedern, E, Schoenafinger, K, Defossa, E. | | 登録日 | 2005-08-25 | | 公開日 | 2006-08-25 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Acyl ureas as human liver glycogen phosphorylase inhibitors for the treatment of type 2 diabetes.
J.Med.Chem., 48, 2005
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2B5H
 | | 1.5 A Resolution Crystal Structure of Recombinant R. Norvegicus Cysteine Dioxygenase | | 分子名称: | Cysteine dioxygenase type I, FE (III) ION | | 著者 | Simmons, C.R, Liu, Q, Huang, Q, Hao, Q, Begley, T.P, Karplus, P.A, Stipanuk, M.H. | | 登録日 | 2005-09-28 | | 公開日 | 2006-04-11 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Crystal Structure of Mammalian Cysteine Dioxygenase: A NOVEL MONONUCLEAR IRON CENTER FOR CYSTEINE THIOL OXIDATION.
J.Biol.Chem., 281, 2006
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6WJG
 | | PKA RIIbeta holoenzyme with DnaJB1-PKAc fusion in fibrolamellar hepatoceullar carcinoma | | 分子名称: | DnaJ homolog subfamily B member 1, cAMP-dependent protein kinase catalytic subunit alpha fusion, cAMP-dependent protein kinase type II-beta regulatory subunit | | 著者 | Lu, T.-W, Aoto, P.C, Weng, J.-H, Nielsen, C, Cash, J.N, Hall, J, Zhang, P, Simon, S.M, Cianfrocco, M.A, Taylor, S.S. | | 登録日 | 2020-04-13 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-03-06 | | 実験手法 | ELECTRON MICROSCOPY (6.2 Å) | | 主引用文献 | Structural analyses of the PKA RII beta holoenzyme containing the oncogenic DnaJB1-PKAc fusion protein reveal protomer asymmetry and fusion-induced allosteric perturbations in fibrolamellar hepatocellular carcinoma.
Plos Biol., 18, 2020
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6WJF
 | | PKA RIIbeta holoenzyme with DnaJB1-PKAc fusion in fibrolamellar hepatoceullar carcinoma | | 分子名称: | DnaJ homolog subfamily B member 1,cAMP-dependent protein kinase catalytic subunit alpha fusion, cAMP-dependent protein kinase type II-beta regulatory subunit | | 著者 | Lu, T.-W, Aoto, P.C, Weng, J.-H, Nielsen, C, Cash, J.N, Hall, J, Zhang, P, Simon, S.M, Cianfrocco, M.A, Taylor, S.S. | | 登録日 | 2020-04-13 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-03-06 | | 実験手法 | ELECTRON MICROSCOPY (7.5 Å) | | 主引用文献 | Structural analyses of the PKA RII beta holoenzyme containing the oncogenic DnaJB1-PKAc fusion protein reveal protomer asymmetry and fusion-induced allosteric perturbations in fibrolamellar hepatocellular carcinoma.
Plos Biol., 18, 2020
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2BGN
 | | HIV-1 Tat protein derived N-terminal nonapeptide Trp2-Tat(1-9) bound to the active site of Dipeptidyl peptidase IV (CD26) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Weihofen, W.A, Liu, J, Reutter, W, Saenger, W, Fan, H. | | 登録日 | 2005-01-03 | | 公開日 | 2005-01-27 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (3.15 Å) | | 主引用文献 | Crystal Structures of HIV-1 Tat-Derived Nonapeptides Tat-(1-9) and Trp2-Tat-(1-9) Bound to the Active Site of Dipeptidyl-Peptidase Iv (Cd26)
J.Biol.Chem., 280, 2005
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2BGR
 | | Crystal structure of HIV-1 Tat derived nonapeptides Tat(1-9) bound to the active site of Dipeptidyl peptidase IV (CD26) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Weihofen, W.A, Liu, J, Reutter, W, Saenger, W, Fan, H. | | 登録日 | 2005-01-04 | | 公開日 | 2005-01-27 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Crystal Structures of HIV-1 Tat-Derived Nonapeptides Tat-(1-9) and Trp2-Tat-(1-9) Bound to the Active Site of Dipeptidyl-Peptidase Iv (Cd26)
J.Biol.Chem., 280, 2005
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2BUB
 | | Crystal Structure Of Human Dipeptidyl Peptidase IV (CD26) in Complex with a Reversed Amide Inhibitor | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIPEPTIDYL PEPTIDASE 4, N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYRROLIDIN-2-YL}METHYL)BENZAMIDE | | 著者 | Nordhoff, S, Cerezo-Galvez, S, Feurer, A, Hill, O, Matassa, V.G, Metz, G, Rummey, C, Thiemann, M, Edwards, P.J. | | 登録日 | 2005-06-09 | | 公開日 | 2006-01-23 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | | 主引用文献 | The reversed binding of beta-phenethylamine inhibitors of DPP-IV: X-ray structures and properties of novel fragment and elaborated inhibitors.
Bioorg. Med. Chem. Lett., 16, 2006
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2CPK
 | | CRYSTAL STRUCTURE OF THE CATALYTIC SUBUNIT OF CYCLIC ADENOSINE MONOPHOSPHATE-DEPENDENT PROTEIN KINASE | | 分子名称: | PEPTIDE INHIBITOR 20-MER, cAMP-DEPENDENT PROTEIN KINASE, CATALYTIC SUBUNIT | | 著者 | Knighton, D.R, Zheng, J, Teneyck, L.F, Ashford, V.A, Xuong, N.-H, Taylor, S.S, Sowadski, J.M. | | 登録日 | 1992-10-21 | | 公開日 | 1993-01-15 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Crystal structure of the catalytic subunit of cyclic adenosine monophosphate-dependent protein kinase.
Science, 253, 1991
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6Y2O
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1,7-Naphthyridin-8-amine and PKI (5-24) | | 分子名称: | 1,7-naphthyridin-8-amine, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Oebbeke, M, Heine, A, Klebe, G. | | 登録日 | 2020-02-17 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
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6YI9
 | | Crystal structure of the rat cytosolic PCK1, acetylated on Lys244 | | 分子名称: | 1,2-ETHANEDIOL, Phosphoenolpyruvate carboxykinase, cytosolic [GTP] | | 著者 | Latorre-Muro, P, Baeza, J, Hurtado-Guerrero, R, Hicks, T, Delso, I, Hernandez-Ruiz, C, Velazquez-Campoy, A, Lawton, A.J, Angulo, J, Denu, J.M, Carrodeguas, J.A. | | 登録日 | 2020-04-01 | | 公開日 | 2020-12-23 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Self-acetylation at the active site of phosphoenolpyruvate carboxykinase (PCK1) controls enzyme activity.
J.Biol.Chem., 296, 2021
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6YQJ
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium (soaked) | | 分子名称: | 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | 著者 | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | 登録日 | 2020-04-17 | | 公開日 | 2020-10-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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