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1ZW9
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BU of 1zw9 by Molmil
Yeast HSP82 in complex with the Novel HSP90 Inhibitor 8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)-adenine
Descriptor: 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE, HSP82
Authors:Immormino, R.M, Gewirth, D.T, Chiosis, G.
Deposit date:2005-06-03
Release date:2006-06-13
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Inhibitory Ligands Adopt Different Conformations When Bound to Hsp90 or GRP94: Implications for Paralog-specific Drug Design
To be Published
6OLX
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BU of 6olx by Molmil
Hsp90-alpha S52A bound to PU-11-trans
Descriptor: 9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine, Heat shock protein HSP 90-alpha
Authors:Gewirth, D.T, Huck, J.D.
Deposit date:2019-04-17
Release date:2019-07-03
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.43760586 Å)
Cite:Structures of Hsp90 alpha and Hsp90 beta bound to a purine-scaffold inhibitor reveal an exploitable residue for drug selectivity.
Proteins, 87, 2019
3O0I
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BU of 3o0i by Molmil
Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor PU-H54
Descriptor: 8-[(2,4-dimethylphenyl)sulfanyl]-3-pent-4-yn-1-yl-3H-purin-6-amine, HSP90AA1 protein
Authors:Seidler, P.M, Gewirth, D.T.
Deposit date:2010-07-19
Release date:2011-10-05
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Paralog-selective Hsp90 inhibitors define tumor-specific regulation of HER2.
Nat.Chem.Biol., 9, 2013
3O2F
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BU of 3o2f by Molmil
Structure of the N-domain of GRP94 bound to the HSP90 inhibitor PU-H54
Descriptor: 8-[(2,4-dimethylphenyl)sulfanyl]-3-pent-4-yn-1-yl-3H-purin-6-amine, Endoplasmin, GLYCEROL, ...
Authors:Seidler, P.M, Gewirth, D.T.
Deposit date:2010-07-22
Release date:2011-10-05
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Paralog-selective Hsp90 inhibitors define tumor-specific regulation of HER2.
Nat.Chem.Biol., 9, 2013
6N8W
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BU of 6n8w by Molmil
Structure of Unliganded Hsp90-Beta N-Terminal Domain
Descriptor: GLYCEROL, Heat shock protein HSP 90-beta
Authors:Huck, J.D, Que, N.L.S, Gewirth, D.T.
Deposit date:2018-11-30
Release date:2019-07-03
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (3.09228134 Å)
Cite:Structures of Hsp90 alpha and Hsp90 beta bound to a purine-scaffold inhibitor reveal an exploitable residue for drug selectivity.
Proteins, 87, 2019
6N8Y
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BU of 6n8y by Molmil
Hsp90-beta bound to PU-11-trans
Descriptor: 9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine, Heat shock protein HSP 90-beta
Authors:Huck, J.D, Que, N.L.S, Gewirth, D.T.
Deposit date:2018-11-30
Release date:2019-07-03
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.553908 Å)
Cite:Structures of Hsp90 alpha and Hsp90 beta bound to a purine-scaffold inhibitor reveal an exploitable residue for drug selectivity.
Proteins, 87, 2019
6N8X
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BU of 6n8x by Molmil
Hsp90-alpha bound to PU-11-trans
Descriptor: 9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine, Heat shock protein HSP 90-alpha
Authors:Huck, J.D, Que, N.L.S, Gewirth, D.T.
Deposit date:2018-11-30
Release date:2019-07-03
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.49484479 Å)
Cite:Structures of Hsp90 alpha and Hsp90 beta bound to a purine-scaffold inhibitor reveal an exploitable residue for drug selectivity.
Proteins, 87, 2019
2FWZ
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BU of 2fwz by Molmil
Structure of human Hsp90-alpha bound to the potent water soluble inhibitor PU-H71
Descriptor: 8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE, Heat shock protein HSP 90-alpha
Authors:Immormino, R.M, Gewirth, D.T.
Deposit date:2006-02-03
Release date:2006-10-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural and quantum chemical studies of 8-aryl-sulfanyl adenine class Hsp90 inhibitors.
J.Med.Chem., 49, 2006
2FWY
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BU of 2fwy by Molmil
Structure of human Hsp90-alpha bound to the potent water soluble inhibitor PU-H64
Descriptor: 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE, Heat shock protein HSP 90-alpha
Authors:Immormino, R.M, Gewirth, D.T.
Deposit date:2006-02-03
Release date:2006-10-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural and quantum chemical studies of 8-aryl-sulfanyl adenine class Hsp90 inhibitors.
J.Med.Chem., 49, 2006
2H55
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BU of 2h55 by Molmil
Structure of human Hsp90-alpha bound to the potent water soluble inhibitor PU-DZ8
Descriptor: 2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE, Heat shock protein HSP 90-alpha 4
Authors:Immormino, R.M, Gewirth, D.T.
Deposit date:2006-05-25
Release date:2006-10-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural and quantum chemical studies of 8-aryl-sulfanyl adenine class Hsp90 inhibitors.
J.Med.Chem., 49, 2006
6CYG
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BU of 6cyg by Molmil
Hsp90-alpha N-domain bound to NEOCA
Descriptor: 5'-N-(2-HYDROXYL)ETHYL CARBOXYAMIDO ADENOSINE, Heat shock protein HSP 90-alpha, MAGNESIUM ION
Authors:Huck, J.D, Campomizzi, C, Gewirth, D.T.
Deposit date:2018-04-05
Release date:2019-04-10
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.503922 Å)
Cite:NECA derivatives exploit the paralog-specific properties of the site 3 side pocket of Grp94, the endoplasmic reticulum Hsp90.
J.Biol.Chem., 294, 2019
6CYH
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BU of 6cyh by Molmil
Hsp90-alpha N-domain bound to NEACA
Descriptor: 5'-N-[(2-AMINO)ETHYL CARBOXAMIDO] ADENOSINE, Heat shock protein HSP 90-alpha, MAGNESIUM ION
Authors:Huck, J.D, Campomizzi, C, Gewirth, D.T.
Deposit date:2018-04-05
Release date:2019-04-10
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:NECA derivatives exploit the paralog-specific properties of the site 3 side pocket of Grp94, the endoplasmic reticulum Hsp90.
J.Biol.Chem., 294, 2019
6D1X
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BU of 6d1x by Molmil
N-Domain Of Grp94, with the Charged Domain, In Complex With the Novel Ligand N-Propyl Carboxyamido Adenosine
Descriptor: Endoplasmin, N-PROPYL CARBOXYAMIDO ADENOSINE, TETRAETHYLENE GLYCOL
Authors:Gewirth, D.T, Immormino, R.M.
Deposit date:2018-04-12
Release date:2018-05-02
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:NECA derivatives exploit the paralog-specific properties of the site 3 side pocket of Grp94, the endoplasmic reticulum Hsp90.
J.Biol.Chem., 294, 2019
6CYI
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BU of 6cyi by Molmil
Grp94 N-domain bound to NEOCA
Descriptor: 5'-N-(2-HYDROXYL)ETHYL CARBOXYAMIDO ADENOSINE, Endoplasmin, TETRAETHYLENE GLYCOL, ...
Authors:Huck, J.D, Aw, W.J, Gewirth, D.T.
Deposit date:2018-04-05
Release date:2019-04-10
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.7565825 Å)
Cite:NECA derivatives exploit the paralog-specific properties of the site 3 side pocket of Grp94, the endoplasmic reticulum Hsp90.
J.Biol.Chem., 294, 2019

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