3ZDL
 
 | | Vinculin head (1-258) in complex with a RIAM fragment | | Descriptor: | AMYLOID BETA A4 PRECURSOR PROTEIN-BINDING FAMILY B MEMBER 1-INTERACTING PROTEIN, VINCULIN | | Authors: | Zacharchenko, T, Elliott, P.R, Goult, B.T, Bate, N, Critchely, D.R, Barsukov, I.L. | | Deposit date: | 2012-11-28 | | Release date: | 2013-02-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Riam and Vinculin Binding to Talin are Mutually Exclusive and Regulate Adhesion Assembly and Turnover.
J.Biol.Chem., 288, 2013
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2FM2
 | | HCV NS3-4A protease domain complexed with a ketoamide inhibitor, SCH446211 | | Descriptor: | BETA-MERCAPTOETHANOL, NS3 protease/helicase, NS4a protein, ... | | Authors: | Yi, M, Tong, X, Skelton, A, Chase, R, Chen, T, Prongay, A, Bogen, S.L, Saksena, A.K, Njoroge, F.G, Veselenak, R.L, Pyles, R.B, Bourne, N, Malcolm, B.A, Lemon, S.M. | | Deposit date: | 2006-01-06 | | Release date: | 2006-02-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Mutations conferring resistance to SCH6, a novel hepatitis C virus NS3/4A protease inhibitor. Reduced RNA replication fitness and partial rescue by second-site mutations
J.Biol.Chem., 281, 2006
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5N2M
 | | Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate | | Authors: | Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Wiggers, H.J, Picaud, S, Fedorov, O, Krojer, T, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-02-07 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue
To Be Published
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5N2L
 | | Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, SULFATE ION, ... | | Authors: | Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Wiggers, H.J, Picaud, S, Fedorov, O, Krojer, T, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-02-07 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue
To Be Published
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8D1P
 | | Crystal structure of Plasmodium falciparum GRP78-NBD in complex with 7-Deaza-2'-C-methyladenosine | | Descriptor: | 7-(2-C-methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Chaperone DnaK, SULFATE ION | | Authors: | Mrozek, A, Chen, Y, Antoshchenko, T, Park, H.W. | | Deposit date: | 2022-05-27 | | Release date: | 2023-05-31 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | A non-traditional crystal-based compound screening method targeting the ATP binding site of Plasmodium falciparum GRP78 for identification of novel nucleoside analogues.
Front Mol Biosci, 9, 2022
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8D1S
 | | Crystal structure of Plasmodium falciparum GRP78 in complex with Toyocamycin | | Descriptor: | 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Chaperone DnaK, SULFATE ION | | Authors: | Mrozek, A, Chen, Y, Antoshchenko, T, Park, H.W. | | Deposit date: | 2022-05-27 | | Release date: | 2023-05-31 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | A non-traditional crystal-based compound screening method targeting the ATP binding site of Plasmodium falciparum GRP78 for identification of novel nucleoside analogues.
Front Mol Biosci, 9, 2022
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8D1Q
 | | Crystal structure of Plasmodium falciparum GRP78-NBD in complex with 8-Aminoadenosine | | Descriptor: | (2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol, Chaperone DnaK, SULFATE ION | | Authors: | Mrozek, A, Chen, Y, Antoshchenko, T, Park, H.W. | | Deposit date: | 2022-05-27 | | Release date: | 2023-05-31 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A non-traditional crystal-based compound screening method targeting the ATP binding site of Plasmodium falciparum GRP78 for identification of novel nucleoside analogues.
Front Mol Biosci, 9, 2022
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5EVZ
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with ADP and inorganic phosphate | | Descriptor: | 78 kDa glucose-regulated protein, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | Deposit date: | 2015-11-20 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
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5F2R
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with AMP-PCP | | Descriptor: | 78 kDa glucose-regulated protein, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | | Authors: | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | Deposit date: | 2015-12-02 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
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5EXW
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 7-deaza-ATP | | Descriptor: | 7-deazaadenosine-5'-triphosphate, 78 kDa glucose-regulated protein | | Authors: | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | Deposit date: | 2015-11-24 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
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5F1X
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with ATP | | Descriptor: | 78 kDa glucose-regulated protein, ADENOSINE-5'-TRIPHOSPHATE | | Authors: | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | Deposit date: | 2015-11-30 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
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5EY4
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 2'-deoxy-ATP | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 78 kDa glucose-regulated protein | | Authors: | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | Deposit date: | 2015-11-24 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
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5F0X
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 2'-deoxy-ADP and inorganic phosphate | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-DEOXYADENOSINE-5'-DIPHOSPHATE, 78 kDa glucose-regulated protein, ... | | Authors: | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | Deposit date: | 2015-11-28 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
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5EX5
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 7-deaza-ADP and inorganic phosphate | | Descriptor: | 7-deazaadenosine-5'-diphosphate, 78 kDa glucose-regulated protein, MAGNESIUM ION, ... | | Authors: | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | Deposit date: | 2015-11-23 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
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5EOB
 | | Crystal structure of CMET in complex with novel inhibitor | | Descriptor: | 6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline, Hepatocyte growth factor receptor | | Authors: | Liu, Q, Chen, T, Xu, Y. | | Deposit date: | 2015-11-10 | | Release date: | 2016-10-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of 6-(difluoro(6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl)quinoline as a highly potent and selective c-Met inhibitor
Eur.J.Med.Chem., 116, 2016
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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: | 2020-08-05 | | 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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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 | | 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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6DWS
 | | Crystal structure of human GRP78 in complex with (2R,3R,4S,5R)-2-(6-amino-8-((2-chlorobenzyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol | | Descriptor: | 8-{[(2-chlorophenyl)methyl]amino}adenosine, Endoplasmic reticulum chaperone BiP, MAGNESIUM ION | | Authors: | Chen, Y, Antoshchenko, T, Smil, D, Zepeda, C, Huang, Y, Park, H.W. | | Deposit date: | 2018-06-27 | | Release date: | 2019-07-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of human GRP78 in complex with (2R,3R,4S,5R)-2-(6-amino-8-((2-chlorobenzyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
To Be Published
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6DFO
 | | Crystal structure of human GRP78 in complex with 8-bromoadenosine | | Descriptor: | 8-bromoadenosine, Endoplasmic reticulum chaperone BiP | | Authors: | Ferrie, R.P, Chen, Y, Antoshchenko, T, Cooney, O.M, Huang, Y, Park, H.W. | | Deposit date: | 2018-05-15 | | Release date: | 2019-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Crystal structure of human GRP78 in complex with 8-bromoadenosine
To be Published
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6DO2
 | | Crystal structure of human GRP78 in complex with 7-deaza-2'-C-methyladenosine | | Descriptor: | 7-(2-C-methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Endoplasmic reticulum chaperone BiP | | Authors: | Ferrie, R.P, Chen, Y, Antoshchenko, T, Cooney, O.M, Huang, Y, Park, H.W. | | Deposit date: | 2018-06-08 | | Release date: | 2019-06-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of human GRP78 in complex with 7-deaza-2'-C-methyladenosine
To Be Published
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6DFM
 | | Crystal structure of human GRP78 in complex with 8-aminoadenosine | | Descriptor: | (2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol, Endoplasmic reticulum chaperone BiP | | Authors: | Ferrie, R.P, Chen, Y, Antoshchenko, T, Cooney, O.M, Huang, Y, Park, H.W. | | Deposit date: | 2018-05-15 | | Release date: | 2019-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Crystal structure of human GRP78 in complex with 8-aminoadenosine
To be Published
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6EBV
 | | Staphylococcus aureus Type II pantothenate kinase in complex with ADP and pantothenate analog Deoxy-N7-Pan | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, N-heptyl-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, Type II pantothenate kinase | | Authors: | Chen, Y, Antoshchenko, T, Strauss, E, Barnard, L, Huang, Y.H, Park, H. | | Deposit date: | 2018-08-07 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure-based identification of uncompetitive inhibitors for Staphylococcus aureus pantothenate kinase.
To Be Published
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