3TTJ
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![BU of 3ttj by Molmil](/molmil-images/mine/3ttj) | Crystal Structure of JNK3 complexed with CC-359, a JNK inhibitor for the prevention of ischemia-reperfusion injury | Descriptor: | 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine, Mitogen-activated protein kinase 10 | Authors: | Plantevin-Krenitsky, V, Delgado, M, Nadolny, L, Sahasrabudhe, K, Ayala, S, Clareen, S, Hilgraf, R, Albers, R, Kois, A, Hughes, K, Wright, J, Nowakowski, J, Sudbeck, E, Ghosh, S, Bahmanyar, S, Chamberlain, P, Muir, J, Cathers, B.E, Giegel, D, Xu, L, Celeridad, M, Moghaddam, M, Khatsenko, O, Omholt, P, Katz, J, Pai, S, Fan, R, Tang, Y, Shirley, M.A, Benish, B, Blease, K, Raymon, H, Bhagwat, S, Bennett, B, Satoh, Y. | Deposit date: | 2011-09-14 | Release date: | 2012-01-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Aminopurine based JNK inhibitors for the prevention of ischemia reperfusion injury. Bioorg.Med.Chem.Lett., 22, 2012
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5M4V
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![BU of 5m4v by Molmil](/molmil-images/mine/5m4v) | X-ray structure of the mambaquaretin-1, a selective antagonist of the vasopressin type 2 receptor | Descriptor: | CHLORIDE ION, Mambaquaretin-1, S-1,2-PROPANEDIOL | Authors: | Stura, E.A, Vera, L, Ciolek, J, Mourier, G, Gilles, N. | Deposit date: | 2016-10-19 | Release date: | 2017-05-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | Green mamba peptide targets type-2 vasopressin receptor against polycystic kidney disease. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6MH4
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![BU of 6mh4 by Molmil](/molmil-images/mine/6mh4) | |
6MH5
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![BU of 6mh5 by Molmil](/molmil-images/mine/6mh5) | |
6OMS
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![BU of 6oms by Molmil](/molmil-images/mine/6oms) | Arabidopsis GH3.12 with Chorismate | Descriptor: | (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid, 4-substituted benzoates-glutamate ligase GH3.12, ADENOSINE MONOPHOSPHATE | Authors: | Zubieta, C, Westfall, C.S, Holland, C.K, Jez, J.M. | Deposit date: | 2019-04-19 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.942 Å) | Cite: | Brassicaceae-specific Gretchen Hagen 3 acyl acid amido synthetases conjugate amino acids to chorismate, a precursor of aromatic amino acids and salicylic acid. J.Biol.Chem., 294, 2019
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3TTI
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![BU of 3tti by Molmil](/molmil-images/mine/3tti) | Crystal Structure of JNK3 complexed with CC-930, an orally active anti-fibrotic JNK inhibitor | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 10, trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol | Authors: | Plantevin-Krenitsky, V, Nadolny, L, Delgado, M, Ayala, L, Clareen, S, Hilgraf, R, Albers, R, Hegde, S, D'Sidocky, N, Sapienza, J, Wright, J, McCarrick, M, Bahmanyar, S, Chamberlain, P, Delker, S.L, Muir, J, Giegel, D, Xu, L, Celeridad, M, Lachowitzer, J, Bennett, B, Moghaddam, M, Khatsenko, O, Katz, J, Fan, R, Bai, A, Tang, Y, Shirley, M.A, Benish, B, Bodine, T, Blease, K, Raymon, H, Cathers, B.E, Satoh, Y. | Deposit date: | 2011-09-14 | Release date: | 2012-02-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of CC-930, an orally active anti-fibrotic JNK inhibitor. Bioorg.Med.Chem.Lett., 22, 2012
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8DNN
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![BU of 8dnn by Molmil](/molmil-images/mine/8dnn) | Crystal structure of neutralizing antibody 80 in complex with SARS-CoV-2 receptor binding domain | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 80 FAB HEAVY CHAIN, 80 FAB LIGHT CHAIN, ... | Authors: | Muthuraman, K, Kucharska, I, Ivanochko, D, Julien, J.P. | Deposit date: | 2022-07-11 | Release date: | 2023-05-24 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (3.12 Å) | Cite: | A multi-specific, multi-affinity antibody platform neutralizes sarbecoviruses and confers protection against SARS-CoV-2 in vivo. Sci Transl Med, 15, 2023
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5JNU
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![BU of 5jnu by Molmil](/molmil-images/mine/5jnu) | Crystal structure of mouse Low-Molecular Weight Protein Tyrosine Phosphatase type A (LMPTP-A) complexed with phosphate | Descriptor: | Low molecular weight phosphotyrosine protein phosphatase, PHOSPHATE ION | Authors: | Stanford, S.M, Aleshin, A.E, Liddington, R.C, Bankston, L, Cadwell, G, Bottini, N. | Deposit date: | 2016-04-30 | Release date: | 2017-03-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.535 Å) | Cite: | Diabetes reversal by inhibition of the low-molecular-weight tyrosine phosphatase. Nat. Chem. Biol., 13, 2017
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6ET4
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![BU of 6et4 by Molmil](/molmil-images/mine/6et4) | HUMAN DIHYDROOROTATE DEHYDROGENASE IN COMPLEX WITH NOVEL INHIBITOR | Descriptor: | (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, ACETIC ACID, CHLORIDE ION, ... | Authors: | Hakansson, M, Walse, B, Gustavsson, A.-L, Lain, S. | Deposit date: | 2017-10-25 | Release date: | 2018-03-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A DHODH inhibitor increases p53 synthesis and enhances tumor cell killing by p53 degradation blockage. Nat Commun, 9, 2018
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5JNT
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![BU of 5jnt by Molmil](/molmil-images/mine/5jnt) | Crystal structure of human low molecular weight protein tyrosine phosphatase (LMPTP) type A complexed with MES | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, ... | Authors: | Stanford, S.M, Aleshin, A.E, Liddington, R.C, Bankston, L, Cadwell, G, Bottini, N. | Deposit date: | 2016-04-30 | Release date: | 2017-03-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Diabetes reversal by inhibition of the low-molecular-weight tyrosine phosphatase. Nat. Chem. Biol., 13, 2017
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5JNS
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![BU of 5jns by Molmil](/molmil-images/mine/5jns) | Crystal structure of human low molecular weight protein tyrosine phosphatase (LMPTP) type A complexed with phosphate | Descriptor: | DIMETHYL SULFOXIDE, Low molecular weight phosphotyrosine protein phosphatase, PHOSPHATE ION | Authors: | Stanford, S.M, Aleshin, A.E, Liddington, R.C, Bankston, L, Cadwell, G, Bottini, N. | Deposit date: | 2016-04-30 | Release date: | 2017-03-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Diabetes reversal by inhibition of the low-molecular-weight tyrosine phosphatase. Nat. Chem. Biol., 13, 2017
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5JNW
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![BU of 5jnw by Molmil](/molmil-images/mine/5jnw) | Crystal structure of bovine low molecular weight protein tyrosine phosphatase (LMPTP) mutant (W49Y N50E) complexed with vanadate and uncompetitive inhibitor | Descriptor: | 2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile, Low molecular weight phosphotyrosine protein phosphatase, VANADATE ION | Authors: | Stanford, S.M, Aleshin, A.E, Liddington, R.C, Bankston, L, Cadwell, G, Bottini, N. | Deposit date: | 2016-04-30 | Release date: | 2017-03-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Diabetes reversal by inhibition of the low-molecular-weight tyrosine phosphatase. Nat. Chem. Biol., 13, 2017
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7NYJ
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![BU of 7nyj by Molmil](/molmil-images/mine/7nyj) | Structure of OBP1 from Varroa destructor, form P3<2>21 | Descriptor: | CALCIUM ION, Odorant Binding Protein 1 from Varoa destructor, form P3<2>21, ... | Authors: | Cambillau, C, Amigues, B, Roussel, A, Leone, P, Gaubert, A, Pelosi, P. | Deposit date: | 2021-03-22 | Release date: | 2021-07-07 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | A new non-classical fold of varroa odorant-binding proteins reveals a wide open internal cavity. Sci Rep, 11, 2021
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7NZA
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![BU of 7nza by Molmil](/molmil-images/mine/7nza) | Structure of OBP1 from Varroa destructor, form P2<1> | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Odorant Binding Protein from Varroa destructor, form P2<1>, ... | Authors: | Cambillau, C, Amigues, B, Roussel, A, Leone, P, Gaubert, A, Pelosi, P. | Deposit date: | 2021-03-23 | Release date: | 2021-07-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.199 Å) | Cite: | A new non-classical fold of varroa odorant-binding proteins reveals a wide open internal cavity. Sci Rep, 11, 2021
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5JNV
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![BU of 5jnv by Molmil](/molmil-images/mine/5jnv) | Crystal structure of bovine low molecular weight protein tyrosine phosphatase (LMPTP) mutant (W49Y N50E) complexed with HEPES | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, Low molecular weight phosphotyrosine protein phosphatase | Authors: | Stanford, S.M, Aleshin, A.E, Liddington, R.C, Bankston, L, Cadwell, G, Bottini, N. | Deposit date: | 2016-04-30 | Release date: | 2017-03-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Diabetes reversal by inhibition of the low-molecular-weight tyrosine phosphatase. Nat. Chem. Biol., 13, 2017
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8D91
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![BU of 8d91 by Molmil](/molmil-images/mine/8d91) | Crystal structure of ChoE in complex with acetate and tetraethylammonium (TEA) | Descriptor: | ACETATE ION, ChoE, TETRAETHYLAMMONIUM ION | Authors: | Pham, V.D, Shi, R. | Deposit date: | 2022-06-09 | Release date: | 2023-06-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Crystal structures of bacterial acetylcholinesterase ChoE provide insights into the plasticity of catalytic Ser in regulating the active site geometry and the functional state of the SGNH hydrolases To be published
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8D8Z
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![BU of 8d8z by Molmil](/molmil-images/mine/8d8z) | Crystal structure of ChoE N147A mutant in complex with thiocholine and chloride | Descriptor: | 2-(TRIMETHYLAMMONIUM)ETHYL THIOL, CHLORIDE ION, ChoE, ... | Authors: | Pham, V.D, Shi, R. | Deposit date: | 2022-06-09 | Release date: | 2023-06-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Crystal structures of bacterial acetylcholinesterase ChoE provide insights into the plasticity of catalytic Ser in regulating the active site geometry and the functional state of the SGNH hydrolases To be published
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8D8W
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![BU of 8d8w by Molmil](/molmil-images/mine/8d8w) | Crystal structure of ChoE with Ser38 adopting alternative conformations | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ChoE, IODIDE ION | Authors: | Pham, V.D, Shi, R. | Deposit date: | 2022-06-09 | Release date: | 2023-06-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structures of bacterial acetylcholinesterase ChoE provide insights into the plasticity of catalytic Ser in regulating the active site geometry and the functional state of the SGNH hydrolases To be published
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8D8Y
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![BU of 8d8y by Molmil](/molmil-images/mine/8d8y) | Crystal structure of ChoE N147A mutant in complex with acetylthiocholine | Descriptor: | 2-(TRIMETHYLAMMONIUM)ETHYL THIOL, ACETYLTHIOCHOLINE, CHLORIDE ION, ... | Authors: | Pham, V.D, Shi, R. | Deposit date: | 2022-06-09 | Release date: | 2023-06-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Crystal structures of bacterial acetylcholinesterase ChoE provide insights into the plasticity of catalytic Ser in regulating the active site geometry and the functional state of the SGNH hydrolases To be published
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8D90
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![BU of 8d90 by Molmil](/molmil-images/mine/8d90) | Crystal structure of ChoE N147A mutant in complex with bromide ions | Descriptor: | BROMIDE ION, ChoE, GLYCEROL | Authors: | Pham, V.D, Shi, R. | Deposit date: | 2022-06-09 | Release date: | 2023-06-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Crystal structures of bacterial acetylcholinesterase ChoE provide insights into the plasticity of catalytic Ser in regulating the active site geometry and the functional state of the SGNH hydrolases To be published
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8D8X
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![BU of 8d8x by Molmil](/molmil-images/mine/8d8x) | Crystal structure of ChoE in complex with acetate and thiocholine (crystal form 2) | Descriptor: | 2-(TRIMETHYLAMMONIUM)ETHYL THIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Pham, V.D, Shi, R. | Deposit date: | 2022-06-09 | Release date: | 2023-06-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Crystal structures of bacterial acetylcholinesterase ChoE provide insights into the plasticity of catalytic Ser in regulating the active site geometry and the functional state of the SGNH hydrolases To be published
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5JNR
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![BU of 5jnr by Molmil](/molmil-images/mine/5jnr) | Crystal structure of human low molecular weight protein tyrosine phosphatase (LMPTP) type A | Descriptor: | Low molecular weight phosphotyrosine protein phosphatase | Authors: | Stanford, S.M, Aleshin, A.E, Liddington, R.C, Bankston, L, Cadwell, G, Bottini, N. | Deposit date: | 2016-04-30 | Release date: | 2017-03-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Diabetes reversal by inhibition of the low-molecular-weight tyrosine phosphatase. Nat. Chem. Biol., 13, 2017
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7XQN
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![BU of 7xqn by Molmil](/molmil-images/mine/7xqn) | |
7XQM
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![BU of 7xqm by Molmil](/molmil-images/mine/7xqm) | |
5NGH
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![BU of 5ngh by Molmil](/molmil-images/mine/5ngh) | |