8E3N
 
 | | Crystal structure of pregnane X receptor ligand binding domain complexed with rifamycin S | | Descriptor: | Nuclear receptor subfamily 1 group I member 2, Rifamycin S | | Authors: | Huber, A.D, Poudel, S, Seetharaman, J, Miller, D.J, Lin, W, Chen, T. | | Deposit date: | 2022-08-17 | | Release date: | 2023-03-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-guided approach to modulate small molecule binding to a promiscuous ligand-activated protein.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8F5Y
 | | Crystal structure of pregnane X receptor ligand binding domain complexed with JQ1 | | Descriptor: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, Nuclear receptor coactivator 1, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Huber, A.D, Poudel, S, Seetharaman, J, Miller, D.J, Chen, T. | | Deposit date: | 2022-11-15 | | Release date: | 2024-02-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A bromodomain-independent mechanism of gene regulation by the BET inhibitor JQ1: direct activation of nuclear receptor PXR.
Nucleic Acids Res., 52, 2024
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8EQZ
 | | Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog T0-C6 | | Descriptor: | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Huber, A.D, Poudel, S, Seetharaman, J, Miller, D.J, Lin, W, Li, Y, Chen, T. | | Deposit date: | 2022-10-11 | | Release date: | 2023-03-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structure-guided approach to modulate small molecule binding to a promiscuous ligand-activated protein.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FPE
 | | Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog T0-BP | | Descriptor: | N-[([1,1'-biphenyl]-4-yl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Huber, A.D, Poudel, S, Seetharaman, J, Miller, D.J, Lin, W, Li, Y, Chen, T. | | Deposit date: | 2023-01-04 | | Release date: | 2023-03-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-guided approach to modulate small molecule binding to a promiscuous ligand-activated protein.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5UMB
 | | Crystal structure of ATPase domain of Malaria GRP78 with ADP bound | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Chaperone DnaK, MAGNESIUM ION, ... | | Authors: | Chen, Y, Antoshchenko, T, Pizarro, J.C, Song, J.H, Park, H. | | Deposit date: | 2017-01-26 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Repurposing drugs to target the malaria parasite unfolding protein response.
Sci Rep, 8, 2018
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8I4V
 | | Cryo-EM structure of 5-subunit Smc5/6 arm region | | Descriptor: | DNA repair protein KRE29, E3 SUMO-protein ligase MMS21, Structural maintenance of chromosomes protein 5, ... | | Authors: | Qian, L, Jun, Z, Xiang, Z, Cheng, T, Zhaoning, W, Zhenguo, C, Wang, L. | | Deposit date: | 2023-01-21 | | Release date: | 2024-06-26 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (5.97 Å) | | Cite: | Cryo-EM structures of Smc5/6 in multiple states reveal its assembly and functional mechanisms.
Nat.Struct.Mol.Biol., 31, 2024
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8I13
 | | Cryo-EM structure of 6-subunit Smc5/6 | | Descriptor: | MMS21 isoform 1, NSE3 isoform 1, Non-structural maintenance of chromosomes element 1 homolog, ... | | Authors: | Qian, L, Jun, Z, Xiang, Z, Cheng, T, Zhaoning, W, Duo, J, Zhenguo, C, Wang, L. | | Deposit date: | 2023-01-12 | | Release date: | 2024-06-26 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (6.9 Å) | | Cite: | Cryo-EM structures of Smc5/6 in multiple states reveal its assembly and functional mechanisms.
Nat.Struct.Mol.Biol., 31, 2024
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8I4W
 | | Cryo-EM structure of 5-subunit Smc5/6 head region | | Descriptor: | DNA repair protein KRE29, Non-structural maintenance of chromosome element 5, Structural maintenance of chromosomes protein 5, ... | | Authors: | Qian, L, Jun, Z, Xiang, Z, Zhaoning, W, Cheng, T, Duo, J, Zhenguo, C, Wang, L. | | Deposit date: | 2023-01-21 | | Release date: | 2024-06-26 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (6.01 Å) | | Cite: | Cryo-EM structures of Smc5/6 in multiple states reveal its assembly and functional mechanisms.
Nat.Struct.Mol.Biol., 31, 2024
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6F27
 | | NMR solution structure of non-bound [des-Arg10]-kallidin (DAKD) | | Descriptor: | DAKD | | Authors: | Richter, C, Jonker, H.R.A, Schwalbe, H, Joedicke, L, Mao, J, Kuenze, G, Reinhart, C, Kalavacherla, T, Meiler, J, Preu, J, Michel, H, Glaubitz, C. | | Deposit date: | 2017-11-23 | | Release date: | 2018-01-10 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | The molecular basis of subtype selectivity of human kinin G-protein-coupled receptors.
Nat. Chem. Biol., 14, 2018
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6SMH
 | | Cryo-electron microscopy structure of a RbcL-Raf1 supercomplex from Synechococcus elongatus PCC 7942 | | Descriptor: | Ribulose bisphosphate carboxylase large chain, Rubisco accumulation factor 1 (RAF1) peptide | | Authors: | Huang, F, Kong, W.-W, Sun, Y, Chen, T, Dykes, G.F, Jiang, Y.L, Liu, L.N. | | Deposit date: | 2019-08-21 | | Release date: | 2020-07-08 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Rubisco accumulation factor 1 (Raf1) plays essential roles in mediating Rubisco assembly and carboxysome biogenesis.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5VKQ
 | | Structure of a mechanotransduction ion channel Drosophila NOMPC in nanodisc | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE, No mechanoreceptor potential C isoform L | | Authors: | Jin, P, Bulkley, D, Guo, Y, Zhang, W, Guo, Z, Huynh, W, Wu, S, Meltzer, S, Chen, T, Jan, L.Y, Jan, Y.-N, Cheng, Y. | | Deposit date: | 2017-04-22 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3.55 Å) | | Cite: | Electron cryo-microscopy structure of the mechanotransduction channel NOMPC.
Nature, 547, 2017
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6AWJ
 | | Staphylococcus aureus Type II pantothenate kinase in complex with ADP and pantothenate analog Deoxy-MeO-N5Pan with pantothenate present in reaction | | Descriptor: | (2R)-2-hydroxy-N-{3-[(5-methoxypentyl)amino]-3-oxopropyl}-3,3-dimethylbutanamide, ADENOSINE-5'-DIPHOSPHATE, Type II pantothenate kinase | | Authors: | Chen, Y, Antoshchenko, T, Strauss, E, Barnard, L, Huang, Y.H. | | Deposit date: | 2017-09-05 | | Release date: | 2018-09-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-based identification of uncompetitive inhibitors for Staphylococcus aureus pantothenate kinase.
To Be Published
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6AWI
 | | Staphylococcus aureus Type II pantothenate kinase in complex with ADP and pantothenate analog Deoxy-N5Pan | | Descriptor: | (2R)-2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide, ADENOSINE-5'-DIPHOSPHATE, Type II pantothenate kinase | | Authors: | Chen, Y, Antoshchenko, T, Strauss, E, Barnard, L, Huang, Y.H. | | Deposit date: | 2017-09-05 | | Release date: | 2018-09-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-based identification of uncompetitive inhibitors for Staphylococcus aureus pantothenate kinase.
To Be Published
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8SZV
 | | Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog SJPYT-318 | | Descriptor: | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Huber, A.D, Poudel, S, Miller, D.J, Li, Y, Chen, T. | | Deposit date: | 2023-05-30 | | Release date: | 2023-10-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Ligand flexibility and binding pocket malleability cooperate to allow selective PXR activation by analogs of a promiscuous nuclear receptor ligand.
Structure, 31, 2023
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4X37
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8C14
 | | Aurora A kinase in complex with TPX2-inhibitor 9 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-carboxylic acid, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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8C1D
 | | Aurora A kinase in complex with TPX2-inhibitor 9 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-7-methyl-1~{H}-indole-6-carboxylic acid, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.115 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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8C1H
 | | Aurora A kinase in complex with TPX2-inhibitor 8 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.233 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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8C1M
 | | Aurora A kinase in complex with TPX2-inhibitor 2 | | Descriptor: | 3-oxidanyl-5-[4-(trifluoromethyloxy)phenyl]benzoic acid, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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8C1F
 | | Aurora A kinase in complex with TPX2-inhibitor 6 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.924 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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8C1K
 | | Aurora A kinase in complex with TPX2-inhibitor CAM2602 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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8C1G
 | | Aurora A kinase in complex with TPX2-inhibitor 7 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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8C15
 | | Aurora A kinase in complex with TPX2-inhibitor 3 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-1~{H}-indole-6-carboxylic acid, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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8C1E
 | | Aurora A kinase in complex with TPX2-inhibitor 9 | | Descriptor: | 4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.798 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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8C1I
 | | Aurora A kinase in complex with TPX2-inhibitor 10 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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