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5AQF
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Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, ...
著者Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M.
登録日2015-09-22
公開日2016-10-05
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Sci Rep, 6, 2016
5AQN
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BU of 5aqn by Molmil
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, BENZOFURO[3,2-D]PYRIMIDIN-4(3H)-ONE, ...
著者Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M.
登録日2015-09-22
公開日2016-10-05
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Sci Rep, 6, 2016
5AQG
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BU of 5aqg by Molmil
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues
分子名称: (2R,3R,4S,5R)-2-(3-AMINO-5-METHYL-1,4,5,6,8-PENTAAZAACENAPHTHYLEN-1(5H)-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, ...
著者Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M.
登録日2015-09-22
公開日2016-10-05
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Sci Rep, 6, 2016
5BPN
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BU of 5bpn by Molmil
Crystal structure of nucleotide-free human Hsp70 NBD double mutant E268Q+R272K.
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Heat shock 70 kDa protein 1A, ...
著者Narayanan, D, Engh, R.A.
登録日2015-05-28
公開日2016-09-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Nucleotide binding to variants of the HSP70-NBD.
To Be Published
5BN8
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BU of 5bn8 by Molmil
Crystal structure of nucleotide-free human Hsp70 NBD.
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, Heat shock 70 kDa protein 1A, ...
著者Narayanan, D, Engh, R.A.
登録日2015-05-25
公開日2016-09-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献Nucleotide binding to variants of the HSP70-NBD.
To Be Published
5BN9
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BU of 5bn9 by Molmil
Crystal structure of ADP bound human Hsp70 NBD mutant R272K.
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ...
著者Narayanan, D, Engh, R.A.
登録日2015-05-25
公開日2016-09-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.689 Å)
主引用文献Nucleotide binding to variants of the HSP70-NBD.
To Be Published
5BPM
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BU of 5bpm by Molmil
Crystal structure of unhydrolyzed ATP bound human Hsp70 NBD double mutant E268Q+R272K.
分子名称: ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, Heat shock 70 kDa protein 1A, ...
著者Narayanan, D, Engh, R.A.
登録日2015-05-28
公開日2016-09-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Nucleotide binding to variants of the HSP70-NBD.
To Be Published
5BPL
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BU of 5bpl by Molmil
Crystal structure of ADP and Pi bound human Hsp70 NBD mutant R272K.
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ...
著者Narayanan, D, Engh, R.A.
登録日2015-05-28
公開日2016-09-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Nucleotide binding to variants of the HSP70-NBD.
To Be Published
5EVZ
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BU of 5evz by Molmil
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with ADP and inorganic phosphate
分子名称: 78 kDa glucose-regulated protein, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W.
登録日2015-11-20
公開日2016-06-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
5F2R
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BU of 5f2r by Molmil
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with AMP-PCP
分子名称: 78 kDa glucose-regulated protein, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER
著者Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W.
登録日2015-12-02
公開日2016-06-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
5EXW
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BU of 5exw by Molmil
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 7-deaza-ATP
分子名称: 7-deazaadenosine-5'-triphosphate, 78 kDa glucose-regulated protein
著者Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W.
登録日2015-11-24
公開日2016-06-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
5F1X
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BU of 5f1x by Molmil
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with ATP
分子名称: 78 kDa glucose-regulated protein, ADENOSINE-5'-TRIPHOSPHATE
著者Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W.
登録日2015-11-30
公開日2016-06-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
5EY4
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BU of 5ey4 by Molmil
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 2'-deoxy-ATP
分子名称: 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 78 kDa glucose-regulated protein
著者Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W.
登録日2015-11-24
公開日2016-06-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
5F0X
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BU of 5f0x by Molmil
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 2'-deoxy-ADP and inorganic phosphate
分子名称: 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-DEOXYADENOSINE-5'-DIPHOSPHATE, 78 kDa glucose-regulated protein, ...
著者Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W.
登録日2015-11-28
公開日2016-06-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
5EX5
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BU of 5ex5 by Molmil
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 7-deaza-ADP and inorganic phosphate
分子名称: 7-deazaadenosine-5'-diphosphate, 78 kDa glucose-regulated protein, MAGNESIUM ION, ...
著者Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W.
登録日2015-11-23
公開日2016-06-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
5AQZ
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BU of 5aqz by Molmil
HSP72 with adenosine-derived inhibitor
分子名称: 1,2-ETHANEDIOL, HEAT SHOCK 70 KDA PROTEIN 1A, SANGIVAMYCIN
著者Cheeseman, M.D, Westwood, I.M, Barbeau, O, Rowlands, M.G, Jones, A.M, Jeganathan, F, Burke, R, Dobson, S.E, Workman, P, Collins, I, van Montfort, R.L.M, Jones, K.
登録日2015-09-22
公開日2016-05-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Exploiting Protein Conformational Change to Optimize Adenosine-Derived Inhibitors of Hsp70.
J.Med.Chem., 59, 2016
5AR0
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BU of 5ar0 by Molmil
HSP72 with adenosine-derived inhibitor
分子名称: (2R,3R,4S,5R)-2-(6-amino-8-((quinolin-7-ylmethyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Cheeseman, M.D, Westwood, I.M, Barbeau, O, Rowlands, M.G, Jones, A.M, Jeganathan, F, Burke, R, Dobson, S.E, Workman, P, Collins, I, van Montfort, R.L.M, Jones, K.
登録日2015-09-22
公開日2016-05-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Exploiting Protein Conformational Change to Optimize Adenosine-Derived Inhibitors of Hsp70.
J.Med.Chem., 59, 2016
5E84
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BU of 5e84 by Molmil
ATP-bound state of BiP
分子名称: 78 kDa glucose-regulated protein, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
著者Liu, Q, Yang, J, Nune, M, Zong, Y, Zhou, L.
登録日2015-10-13
公開日2016-01-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.99 Å)
主引用文献Close and Allosteric Opening of the Polypeptide-Binding Site in a Human Hsp70 Chaperone BiP.
Structure, 23, 2015
5E86
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BU of 5e86 by Molmil
isolated SBD of BiP with loop34 modification
分子名称: 78 kDa glucose-regulated protein
著者Liu, Q, Yang, J, Nune, M, Zong, Y, Zhou, L.
登録日2015-10-13
公開日2015-12-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.681 Å)
主引用文献Close and Allosteric Opening of the Polypeptide-Binding Site in a Human Hsp70 Chaperone BiP.
Structure, 23, 2015
5E85
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isolated SBD of BiP
分子名称: 78 kDa glucose-regulated protein, SULFATE ION
著者Liu, Q, Yang, J, Nune, M, Zong, Y, Zhou, L.
登録日2015-10-13
公開日2015-12-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.57 Å)
主引用文献Close and Allosteric Opening of the Polypeptide-Binding Site in a Human Hsp70 Chaperone BiP.
Structure, 23, 2015
5FPE
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BU of 5fpe by Molmil
Structure of heat shock-related 70kDA protein 2 with small-molecule ligand 1H-1,2,4-triazol-3-amine (AT485) in an alternate binding site.
分子名称: 3-AMINO-1,2,4-TRIAZOLE, HEAT SHOCK-RELATED 70KDA PROTEIN 2
著者Jhoti, H, Ludlow, R.F, Patel, S, Saini, H.K, Tickle, I.J, Verdonk, M.
登録日2015-11-28
公開日2015-12-23
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
5FPN
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BU of 5fpn by Molmil
Structure of heat shock-related 70kDA protein 2 with small-molecule ligand 3,5-dimethyl-1H-pyrazole-4-carboxylic acid (AT9084) in an alternate binding site.
分子名称: 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID, HEAT SHOCK-RELATED 70 KDA PROTEIN 2
著者Jhoti, H, Ludlow, R.F, Patel, S, Saini, H.K, Tickle, I.J, Verdonk, M.
登録日2015-12-02
公開日2015-12-23
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
5FPD
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BU of 5fpd by Molmil
Structure of heat shock-related 70kDA protein 2 with small-molecule ligand pyrazine-2-carboxamide (AT513) in an alternate binding site.
分子名称: HEAT SHOCK-RELATED 70KDA PROTEIN 2, PYRAZINE-2-CARBOXAMIDE
著者Jhoti, H, Ludlow, R.F, Patel, S, Saini, H.K, Tickle, I.J, Verdonk, M.
登録日2015-11-28
公開日2015-12-16
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
5FPM
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BU of 5fpm by Molmil
Structure of heat shock-related 70kDA protein 2 with small-molecule ligand 5-phenyl-1,3,4-oxadiazole-2-thiol (AT809) in an alternate binding site.
分子名称: 5-PHENYL-1,3,4-OXADIAZOLE-2-THIOL, HEAT SHOCK-RELATED 70KDA PROTEIN 2
著者Jhoti, H, Ludlow, R.F, Patel, S, Saini, H.K, Tickle, I.J, Verdonk, M.
登録日2015-12-02
公開日2015-12-16
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
4R5K
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BU of 4r5k by Molmil
Crystal structure of the DnaK C-terminus (Dnak-SBD-B)
分子名称: CALCIUM ION, Chaperone protein DnaK, SULFATE ION
著者Leu, J.I, Zhang, P, Murphy, M.E, Marmorstein, R, George, D.L.
登録日2014-08-21
公開日2014-09-10
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.7469 Å)
主引用文献Structural Basis for the Inhibition of HSP70 and DnaK Chaperones by Small-Molecule Targeting of a C-Terminal Allosteric Pocket.
Acs Chem.Biol., 9, 2014

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