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4QG4
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BU of 4qg4 by Molmil
Crystal structure of the tetrameric GTP/dATP/ATP-bound SAMHD1 (H210A) mutant catalytic core
分子名称: 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, GUANOSINE-5'-TRIPHOSPHATE, ...
著者Koharudin, L.M.I, Wu, Y, DeLucia, M, Mehrens, J, Gronenborn, A.M, Ahn, J.
登録日2014-05-22
公開日2014-10-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural Basis of Allosteric Activation of Sterile alpha Motif and Histidine-Aspartate Domain-containing Protein 1 (SAMHD1) by Nucleoside Triphosphates.
J.Biol.Chem., 289, 2014
5BKM
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BU of 5bkm by Molmil
Crystal Structure of Hip1 (Rv2224c) mutant - S228DHA (dehydroalanine)
分子名称: Carboxylesterase A
著者Naffin-Olivos, J.L, Daab, A, Goldfarb, N.E, Doran, M.H, Baikovitz, J, Liu, D, Sun, S, White, A, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D.
登録日2021-03-20
公開日2022-03-23
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.703 Å)
主引用文献Crystal Structure of Hip1 (Rv2224c) mutant - S228DHA (dehydroalanine)
To Be Published
4RVY
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Serial Time resolved crystallography of Photosystem II using a femtosecond X-ray laser. The S state after two flashes (S3)
分子名称: 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ...
著者Kupitz, C, Basu, S, Grotjohann, I, Fromme, R, Zatsepin, N, Rendek, K.N, Hunter, M, Shoeman, R.L, White, T.A, Wang, D, James, D, Yang, J.-H, Cobb, D.E, Reeder, B, Sierra, R.G, Liu, H, Barty, A, Aquila, A, Deponte, D, Kirian, R, Bari, S, Bergkamp, J.J, Beyerlein, K, Bogan, M.J, Caleman, C, Chao, T.-C, Conrad, C.E, Davis, K.M, Fleckenstein, H, Galli, L, Hau-Riege, S.P, Kassemeyer, S, Laksmono, H, Liang, M, Lomb, L, Marchesini, S, Martin, A.V, Messerschmidt, M, Milathianaki, D, Nass, K, Ros, A, Roy-Chowdhury, S, Schmidt, K, Seibert, M, Steinbrener, J, Stellato, F, Yan, L, Yoon, C, Moore, T.A, Moore, A.L, Pushkar, Y, Williams, G.J, Boutet, S, Doak, R.B, Weierstall, U, Frank, M, Chapman, H.N, Spence, J.C.H, Fromme, P.
登録日2014-11-29
公開日2015-11-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (5.5 Å)
主引用文献Serial time-resolved crystallography of photosystem II using a femtosecond X-ray laser.
Nature, 513, 2014
4RDY
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Crystal structure of VmoLac bound to 3-oxo-C10 AHL
分子名称: 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide, COBALT (II) ION, GLYCEROL, ...
著者Hiblot, J, Bzdrenga, J, Champion, C, Gotthard, G, Gonzalez, D, Chabriere, E, Elias, M.
登録日2014-09-20
公開日2015-02-25
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structure of VmoLac, a tentative quorum quenching lactonase from the extremophilic crenarchaeon Vulcanisaeta moutnovskia.
Sci Rep, 5, 2015
4PBU
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BU of 4pbu by Molmil
Serial Time-resolved crystallography of Photosystem II using a femtosecond X-ray laser The S1 state
分子名称: 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHEXADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUINONE, ...
著者Kupitz, C, Basu, S, Grotjohann, I, Fromme, R, Zatsepin, N, Rendek, K.N, Hunter, M, Shoeman, R.L, White, T.A, Wang, D, James, D, Yang, J.H, Cobb, D.E, Reeder, B, Sierra, R.G, Liu, H, Barty, A, Aquila, A, Deponte, D, Kirian, R.A, Bari, S, Bergkamp, J.J, Beyerlein, K, Bogan, M.J, Caleman, C, Chao, T.-C, Conrad, C.E, Davis, K.M, Fleckenstein, H, Galli, L, Hau-Riege, S.P, Kassemeyer, S, Laksmono, H, Liang, M, Lomb, L, Marchesini, S, Martin, A.V, Messerschmidt, M, Milathianaki, D, Nass, K, Ros, A, Roy-Chowdhury, S, Schmidt, K, Seibert, M, Steinbrener, J, Stellato, F, Yan, L, Yoon, C, Moore, T.A, Moore, A.L, Pushkar, Y, Williams, G.J, Boutet, S, Doak, R.B, Weierstall, U, Frank, M, Chapman, H.N, Spence, J.C.H, Fromme, P.
登録日2014-04-13
公開日2014-07-16
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (5 Å)
主引用文献Serial time-resolved crystallography of photosystem II using a femtosecond X-ray laser.
Nature, 513, 2014
6HLL
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Crystal structure of the Neurokinin 1 receptor in complex with the small molecule antagonist CP-99,994
分子名称: (2~{S},3~{S})-~{N}-[(2-methoxyphenyl)methyl]-2-phenyl-piperidin-3-amine, Substance-P receptor,GlgA glycogen synthase,Substance-P receptor
著者Schoppe, J, Ehrenmann, J, Klenk, C, Rucktooa, P, Schutz, M, Dore, A.S, Pluckthun, A.
登録日2018-09-11
公開日2019-01-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (3.27 Å)
主引用文献Crystal structures of the human neurokinin 1 receptor in complex with clinically used antagonists.
Nat Commun, 10, 2019
6HLO
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Crystal structure of the Neurokinin 1 receptor in complex with the small molecule antagonist Aprepitant
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 5-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one, CITRIC ACID, ...
著者Schoppe, J, Ehrenmann, J, Klenk, C, Rucktooa, P, Schutz, M, Dore, A.S, Pluckthun, A.
登録日2018-09-11
公開日2019-01-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal structures of the human neurokinin 1 receptor in complex with clinically used antagonists.
Nat Commun, 10, 2019
5P2P
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X-RAY STRUCTURE OF PHOSPHOLIPASE A2 COMPLEXED WITH A SUBSTRATE-DERIVED INHIBITOR
分子名称: CALCIUM ION, PHOSPHOLIPASE A2, PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER
著者Dijkstra, B.W, Thunnissen, M.M.G.M, Kalk, K.H, Drenth, J.
登録日1990-09-01
公開日1991-10-15
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献X-ray structure of phospholipase A2 complexed with a substrate-derived inhibitor.
Nature, 347, 1990
4BZC
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Crystal structure of the tetrameric dGTP-bound wild type SAMHD1 catalytic core
分子名称: 2'-deoxyguanosine-5'-O-(1-thiotriphosphate), DEOXYNUCLEOSIDE TRIPHOSPHATE TRIPHOSPHOHYDROLASE SAMHD1, MAGNESIUM ION, ...
著者Ji, X, Yang, H, Wu, Y, Yan, J, Mehrens, J, DeLucia, M, Hao, C, Gronenborn, A.M, Skowronski, J, Ahn, J, Xiong, Y.
登録日2013-07-25
公開日2013-10-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.88 Å)
主引用文献Mechanism of Allosteric Activation of Samhd1 by Dgtp
Nat.Struct.Mol.Biol., 20, 2013
4BZB
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Crystal structure of the tetrameric dGTP-bound SAMHD1 mutant catalytic core
分子名称: 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, DEOXYNUCLEOSIDE TRIPHOSPHATE TRIPHOSPHOHYDROLASE SAMHD1, MAGNESIUM ION
著者Ji, X, Yang, H, Wu, Y, Yan, J, Mehrens, J, DeLucia, M, Hao, C, Gronenborn, A.M, Skowronski, J, Ahn, J, Xiong, Y.
登録日2013-07-25
公開日2013-10-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Mechanism of Allosteric Activation of Samhd1 by Dgtp
Nat.Struct.Mol.Biol., 20, 2013
4ZZM
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Human ERK2 in complex with an irreversible inhibitor
分子名称: 7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine, MITOGEN-ACTIVATED PROTEIN KINASE 1, SULFATE ION
著者Ward, R.A, Colclough, N, Challinor, M, Debreczeni, J.E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, James, M, Jones, C.D, Jones, C.R, Renshaw, J, Roberts, K, Snow, L, Tonge, M, Yeung, K.
登録日2015-04-10
公開日2015-05-27
最終更新日2015-08-26
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2.
J.Med.Chem., 58, 2015
4ZZO
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Human ERK2 in complex with an irreversible inhibitor
分子名称: MITOGEN-ACTIVATED PROTEIN KINASE 1, N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide, SULFATE ION
著者Ward, R.A, Colclough, N, Challinor, M, Debreczeni, J.E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, James, M, Jones, C.D, Jones, C.R, Renshaw, J, Roberts, K, Snow, L, Tonge, M, Yeung, K.
登録日2015-04-10
公開日2015-05-27
最終更新日2015-08-26
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2.
J.Med.Chem., 58, 2015
4ZZN
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Human ERK2 in complex with an inhibitor
分子名称: 2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide, MITOGEN-ACTIVATED PROTEIN KINASE 1, SULFATE ION
著者Ward, R.A, Colclough, N, Challinor, M, Debreczeni, J.E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, James, M, Jones, C.D, Jones, C.R, Renshaw, J, Roberts, K, Snow, L, Tonge, M, Yeung, K.
登録日2015-04-10
公開日2015-05-27
最終更新日2015-08-26
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2.
J.Med.Chem., 58, 2015
6HLP
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Crystal structure of the Neurokinin 1 receptor in complex with the small molecule antagonist Netupitant
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide, CITRIC ACID, ...
著者Schoppe, J, Ehrenmann, J, Klenk, C, Rucktooa, P, Schutz, M, Dore, A.S, Pluckthun, A.
登録日2018-09-11
公開日2019-01-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal structures of the human neurokinin 1 receptor in complex with clinically used antagonists.
Nat Commun, 10, 2019
4HWY
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Trypanosoma brucei procathepsin B solved from 40 fs free-electron laser pulse data by serial femtosecond X-ray crystallography
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cysteine peptidase C (CPC), beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
著者Redecke, L, Nass, K, DePonte, D.P, White, T.A, Rehders, D, Barty, A, Stellato, F, Liang, M, Barends, T.R.M, Boutet, S, Williams, G.W, Messerschmidt, M, Seibert, M.M, Aquila, A, Arnlund, D, Bajt, S, Barth, T, Bogan, M.J, Caleman, C, Chao, T.-C, Doak, R.B, Fleckenstein, H, Frank, M, Fromme, R, Galli, L, Grotjohann, I, Hunter, M.S, Johansson, L.C, Kassemeyer, S, Katona, G, Kirian, R.A, Koopmann, R, Kupitz, C, Lomb, L, Martin, A.V, Mogk, S, Neutze, R, Shoemann, R.L, Steinbrener, J, Timneanu, N, Wang, D, Weierstall, U, Zatsepin, N.A, Spence, J.C.H, Fromme, P, Schlichting, I, Duszenko, M, Betzel, C, Chapman, H.
登録日2012-11-09
公開日2012-12-05
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Natively inhibited Trypanosoma brucei cathepsin B structure determined by using an X-ray laser.
Science, 339, 2013
2XOD
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Crystal structure of flavoprotein NrdI from Bacillus anthracis in the oxidised form
分子名称: CACODYLATE ION, FLAVIN MONONUCLEOTIDE, NRDI PROTEIN, ...
著者Johansson, R, Sprenger, J, Torrents, E, Sahlin, M, Sjoberg, B.M, Logan, D.T.
登録日2010-08-14
公開日2010-08-25
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (0.96 Å)
主引用文献High Resolution Crystal Structures of Nrdi in the Oxidised and Reduced States: An Unusual Flavodoxin
FEBS J., 277, 2010
2XOE
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Crystal structure of flavoprotein NrdI from Bacillus anthracis in the semiquinone form
分子名称: ACETATE ION, CACODYLATE ION, FLAVIN MONONUCLEOTIDE, ...
著者Johansson, R, Sprenger, J, Torrents, E, Sahlin, M, Sjoberg, B.M, Logan, D.T.
登録日2010-08-14
公開日2010-08-25
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献High Resolution Crystal Structures of Nrdi in the Oxidised and Reduced States: An Unusual Flavodoxin
FEBS J., 277, 2010
4A39
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Metallo-carboxypeptidase from Pseudomonas Aeruginosa in complex with (2-guanidinoethylmercapto)succinic acid
分子名称: (2-GUANIDINOETHYLMERCAPTO)SUCCINIC ACID, METALLO-CARBOXYPEPTIDASE, ZINC ION
著者Otero, A, Rodriguez de la Vega, M, Tanco, S.M, Lorenzo, J, Aviles, F.X, Reverter, D.
登録日2011-09-30
公開日2012-05-09
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献The Novel Structure of a Cytosolic M14 Metallocarboxypeptidase (Ccp) from Pseudomonas Aeruginosa: A Model for Mammalian Ccps.
Faseb J., 26, 2012
4A38
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METALLO-CARBOXYPEPTIDASE FROM PSEUDOMONAS AUREGINOSA IN COMPLEX WITH L-BENZYLSUCCINIC ACID
分子名称: L-BENZYLSUCCINIC ACID, METALLO-CARBOXYPEPTIDASE, ZINC ION
著者Otero, A, Rodriguez de la Vega, M, Tanco, S.M, Lorenzo, J, Aviles, F.X, Reverter, D.
登録日2011-09-30
公開日2012-05-09
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The Novel Structure of a Cytosolic M14 Metallocarboxypeptidase (Ccp) from Pseudomonas Aeruginosa: A Model for Mammalian Ccps.
Faseb J., 26, 2012
8OET
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SFX structure of the class II photolyase complexed with a thymine dimer
分子名称: DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, DNA (14-mer), Deoxyribodipyrimidine photo-lyase, ...
著者Lane, T.J, Christou, N.-E, Melo, D.V.M, Apostolopoulou, V, Pateras, A, Mashhour, A.R, Galchenkova, M, Gunther, S, Reinke, P, Kremling, V, Oberthuer, D, Henkel, A, Sprenger, J, Scheer, T.E.S, Lange, E, Yefanov, O.N, Middendorf, P, Sellberg, J.A, Schubert, R, Fadini, A, Cirelli, C, Beale, E.V, Johnson, P, Dworkowski, F, Ozerov, D, Bertrand, Q, Wranik, M, Zitter, E.D, Turk, D, Bajt, S, Chapman, H, Bacellar, C.
登録日2023-03-12
公開日2023-11-22
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Time-resolved crystallography captures light-driven DNA repair.
Science, 382, 2023
4A37
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Metallo-carboxypeptidase from Pseudomonas Aeruginosa
分子名称: METALLO-CARBOXYPEPTIDASE, ZINC ION
著者Otero, A, Rodriguez de la Vega, M, Tanco, S.M, Lorenzo, J, Aviles, F.X, Reverter, D.
登録日2011-09-30
公開日2012-05-09
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献The Novel Structure of a Cytosolic M14 Metallocarboxypeptidase (Ccp) from Pseudomonas Aeruginosa: A Model for Mammalian Ccps.
Faseb J., 26, 2012
3SNL
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Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors
分子名称: 6-chloro-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifluoromethyl)imidazo[1,5-a]quinoxaline, MAGNESIUM ION, ZINC ION, ...
著者Malamas, M.S, Ni, Y, Erdei, J, Stange, H, Schindler, R, Lankau, H.-J, Grunwald, C, Fan, K.Y, Parris, K.D, Langen, B, Egerland, U, Hage, T, Marquis, K.L, Grauer, S, Brennan, J, Navarra, R, Graf, R, Harrison, B.L, Robichaud, A, Kronbach, T, Pangalos, M, Hofgen, N, Brandon, N.J.
登録日2011-06-29
公開日2011-10-26
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Highly Potent, Selective, and Orally Active Phosphodiesterase 10A Inhibitors.
J.Med.Chem., 54, 2011
3SNI
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Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors
分子名称: 2-methoxy-6,7-dimethyl-9-(4-methylpyridin-3-yl)imidazo[1,5-a]pyrido[3,2-e]pyrazine, CHLORIDE ION, MAGNESIUM ION, ...
著者Malamas, M.S, Ni, Y, Erdei, J, Stange, H, Schindler, R, Lankau, H.-J, Grunwald, C, Fan, K.Y, Parris, K.D, Langen, B, Egerland, U, Hage, T, Marquis, K.L, Grauer, S, Brennan, J, Navarra, R, Graf, R, Harrison, B.L, Robichaud, A, Kronbach, T, Pangalos, M, Hofgen, N, Brandon, N.J.
登録日2011-06-29
公開日2011-10-26
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Highly Potent, Selective, and Orally Active Phosphodiesterase 10A Inhibitors.
J.Med.Chem., 54, 2011
5K9S
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Importin-alpha in complex with HNF1-beta peptide
分子名称: HNF1 beta A splice variant 2, Importin subunit alpha-1
著者Wiedmann, M.M, Aibara, S, Spring, D.R, Stewart, M, Brenton, J.
登録日2016-06-01
公開日2016-11-23
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Importin-alpha in complex with HNF1-beta peptide
To Be Published
5AEK
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Crystal structure of the human SENP2 C548S in complex with the human SUMO1 K48M F66W
分子名称: SENTRIN-SPECIFIC PROTEASE 2, SMALL UBIQUITIN-RELATED MODIFIER 1
著者Gallego, P, Grana-Montes, R, Espargaro, A, Castillo, V, Torrent, J, Lange, R, Papaleo, E, Lindorff-Larsend, K, Ventura, S, Reverter, D.
登録日2014-12-23
公開日2016-01-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Stepping Back and Forward on Sumo Folding Evolution
To be Published

224004

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