2bre

STRUCTURE OF A HSP90 INHIBITOR BOUND TO THE N-TERMINUS OF YEAST HSP90.

Method: X-RAY DIFFRACTION D_max: 89.6 Å Quality: GOOD

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1. Protein Identity and Related Structures Protein Identity & Related Structures

ATP-DEPENDENT MOLECULAR CHAPERONE HSP82

SACCHAROMYCES CEREVISIAE

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 1–219	Fragment：N-TERMINUS, RESIDUES 1-219	KJ2 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions：pH 7；pH 7.00	Resolution 2.00 Å R-free 0.256
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 1–219	Fragment：N-TERMINUS, RESIDUES 1-219	KJ2 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions：pH 7；pH 7.00	Resolution 2.00 Å R-free 0.256

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB	Difference from Current Entry 2BRE	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1A4H STRUCTURE OF THE N-TERMINAL DOMAIN OF THE YEAST HSP90 CHAPERONE IN COMPLEX WITH GELDANAMYCIN Deposited 1998-01-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–220（220 aa） Fragment：N-TERMINAL DOMAIN	Not recorded	GDM GELDANAMYCIN × 2	X-RAY DIFFRACTION X-ray crystallization conditions under oil；pH 5；THE PROTEIN/GELDANAMYCIN COMPLEX WAS CRYSTALLISED UNDER OIL IN TERASAKI PLATES. THE DROPS CONTAINED 27MG/ML PROTEIN, 9.75% PEGME 550, 65MM AMMONIUM SULFATE, 25% GLYCEROL AND 32.5MM SODIUM SUCCINATE AT PH 5.0, under oil	Resolution 2.50 Å
1AH6 STRUCTURE OF THE TETRAGONAL FORM OF THE N-TERMINAL DOMAIN OF THE YEAST HSP90 CHAPERONE Deposited 1997-04-14	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–220（220 aa） Fragment：N-TERMINAL DOMAIN	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions under oil；pH 5；THE PROTEIN WAS CRYSTALLISED UNDER OIL IN TERASAKI PLATES. THE DROPS CONTAINED 27MG/ML PROTEIN, 9.75% PEGME 550, 65MM AMMONIUM SULFATE, 25% GLYCEROL AND 32.5 MM NASUCCINATE AT PH 5.0, under oil	Resolution 1.80 Å R-free 0.255
1AH8 STRUCTURE OF THE ORTHORHOMBIC FORM OF THE N-TERMINAL DOMAIN OF THE YEAST HSP90 CHAPERONE Deposited 1997-04-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–220（220 aa） Fragment：N-TERMINAL DOMAIN Chain B 1–220（220 aa） Fragment：N-TERMINAL DOMAIN	Not recorded	GOL GLYCEROL × 4	X-RAY DIFFRACTION X-ray crystallization conditions under oil；pH 5；THE PROTEIN WAS CRYSTALLISED UNDER OIL IN TERASAKI PLATES. THE DROPS CONTAINED 20.5MG ML PROTEIN, 9% PEGME 550, 60MM CALCIUM CHLORIDE, 25% GLYCEROL AND 30MM SODIUM ACETATE PH 5.0, under oil	Resolution 2.10 Å R-free 0.255
1AM1 ATP BINDING SITE IN THE HSP90 MOLECULAR CHAPERONE Deposited 1997-06-20	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–214（213 aa） Fragment：N-TERMINAL	Not recorded	ADP ADENOSINE-5'-DIPHOSPHATE × 2	X-RAY DIFFRACTION X-ray crystallization conditions under oil；pH 5；PROTEIN WAS CRYSTALLIZED UNDER OIL IN TERASAKI PLATES. THE DROPS CONTAINED 27MG/ML PROTEIN, 9.75%(W/V) PEGME 550, 65MM AMMONIUM SULFATE, 32.5MM SODIUM SUCCINATE PH5.0, 5MM ATP AND 5MM MAGNESIUM CHLORIDE., under oil	Resolution 2.00 Å
1AMW ADP BINDING SITE IN THE HSP90 MOLECULAR CHAPERONE Deposited 1997-06-19	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–214（214 aa） Fragment：N-TERMINAL RESIDUES	Not recorded	ADP ADENOSINE-5'-DIPHOSPHATE × 2	X-RAY DIFFRACTION X-ray crystallization conditions under oil；pH 5；PROTEIN WAS CRYSTALLIZED UNDER OIL IN TERASAKI PLATES. THE DROPS CONTAINED 27MG/ML PROTEIN, 9.75%(W/V) PEGME 550, 65MM AMMONIUM SULFATE, 32.5MM SODIUM SUCCINATE PH5.0, 5MM ADP AND 5MM MAGNESIUM CHLORIDE., under oil	Resolution 1.85 Å
1BGQ RADICICOL BOUND TO THE ATP BINDING SITE OF THE N-TERMINAL DOMAIN OF THE YEAST HSP90 CHAPERONE Deposited 1998-05-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–214（214 aa） Fragment：N-TERMINAL DOMAIN	Not recorded	RDC RADICICOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 5；pH 5.0	Resolution 2.50 Å R-free 0.263
1HK7 Middle Domain of HSP90 Deposited 2003-03-06	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 273–560（288 aa） Fragment：MIDDLE DOMAIN, RESIDUES 273-560	Not recorded	CD CADMIUM ION × 5 MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions MICROBATCH；pH 7.5；CRYSTALS GROWN USING MICROBATCH METHOD BY MIXING 1UL OF 24MG/ML,PROTEIN IN BUFFER (20MM TRISHCL),PH 7.5, 1MM EDTA, 0.5MM DTT) WITH 1UL OF 11MM CDSO4, 20MM MGCL2, 80MM TRIS HCL, PH 7.5 AND 5% GLYCEROL.	Resolution 2.50 Å R-free 0.277
1HK7 Middle Domain of HSP90 Deposited 2003-03-06	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 273–560（288 aa） Fragment：MIDDLE DOMAIN, RESIDUES 273-560	Not recorded	CD CADMIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions MICROBATCH；pH 7.5；CRYSTALS GROWN USING MICROBATCH METHOD BY MIXING 1UL OF 24MG/ML,PROTEIN IN BUFFER (20MM TRISHCL),PH 7.5, 1MM EDTA, 0.5MM DTT) WITH 1UL OF 11MM CDSO4, 20MM MGCL2, 80MM TRIS HCL, PH 7.5 AND 5% GLYCEROL.	Resolution 2.50 Å R-free 0.277
1US7 Complex of Hsp90 and P50 Deposited 2003-11-20	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 1–214（214 aa） Fragment：N-TERMINAL DOMAIN, RESIDUES 1-214	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；CRYSTALS OF THE COMPLEX WERE GROWN FROM A MIXTURE OF N-HSP90 AND C-P50 AT A FINAL CONCENTRATION OF 0.5MM AND 0.4MM RESPECTIVELY, IN A SOLUTION CONTAINING 12% POLYETHYLENE GLYCOL 4000, 16% ISOPROPANOL AND 100MM SODIUM CITRATE, PH 6.0. CRYSTAL DROPS WERE SET UP USING THE HANGING-DROP VAPOUR DIFFUSION METHOD, INITIALLY AT 4 DEGREES C FOR 48 HOURS AND THEN TRANSFERRED TO 14 DEGREES C.	Resolution 2.30 Å R-free 0.241
1USU The Structure of the complex between Aha1 and HSP90 Deposited 2003-12-01	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 273–530（258 aa） Fragment：MIDDLE DOMAIN, RESIDUES 273-530	Not recorded	GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions MICROBATCH；pH 6.5；292 K；CRYSTALS GREW FROM A MIXTURE OF MIDDLE DOMAIN HSP90 AND N- TERMINAL AHA1 AT A FINAL CONCENTRATION OF 110 UM AND 165 UM, RESPECTIVELY, IN A SOLUTION CONTAINING 90 MM AMMONIUM SULPHATE, 13.5% (W/V) PEG8K AND 45 MM SODIUM CACODYLATE PH 6.5 IN UNDER-OIL MICROBATCH EXPERIMENTS AT 19C.	Resolution 2.15 Å R-free 0.268
1USV The Structure of the complex between Aha1 and HSP90 Deposited 2003-12-01	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 272–530（259 aa） Fragment：MIDDLE DOMAIN, RESIDUES 272-530	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions MICROBATCH；pH 6.5；292 K；CRYSTALS GREW FROM A MIXTURE OF MIDDLE DOMAIN HSP90 AND N- TERMINAL AHA1 AT A FINAL CONCENTRATION OF 110 UM AND 165 UM, RESPECTIVELY, IN A SOLUTION CONTAINING 90 MM AMMONIUM SULPHATE, 13.5% (W/V) PEG8K AND 45 MM SODIUM CACODYLATE PH 6.5 IN UNDER-OIL MICROBATCH EXPERIMENTS AT 19C.	Resolution 2.70 Å R-free 0.298
1USV The Structure of the complex between Aha1 and HSP90 Deposited 2003-12-01	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 272–530（259 aa） Fragment：MIDDLE DOMAIN, RESIDUES 272-530	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions MICROBATCH；pH 6.5；292 K；CRYSTALS GREW FROM A MIXTURE OF MIDDLE DOMAIN HSP90 AND N- TERMINAL AHA1 AT A FINAL CONCENTRATION OF 110 UM AND 165 UM, RESPECTIVELY, IN A SOLUTION CONTAINING 90 MM AMMONIUM SULPHATE, 13.5% (W/V) PEG8K AND 45 MM SODIUM CACODYLATE PH 6.5 IN UNDER-OIL MICROBATCH EXPERIMENTS AT 19C.	Resolution 2.70 Å R-free 0.298
1USV The Structure of the complex between Aha1 and HSP90 Deposited 2003-12-01	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 272–530（259 aa） Fragment：MIDDLE DOMAIN, RESIDUES 272-530	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions MICROBATCH；pH 6.5；292 K；CRYSTALS GREW FROM A MIXTURE OF MIDDLE DOMAIN HSP90 AND N- TERMINAL AHA1 AT A FINAL CONCENTRATION OF 110 UM AND 165 UM, RESPECTIVELY, IN A SOLUTION CONTAINING 90 MM AMMONIUM SULPHATE, 13.5% (W/V) PEG8K AND 45 MM SODIUM CACODYLATE PH 6.5 IN UNDER-OIL MICROBATCH EXPERIMENTS AT 19C.	Resolution 2.70 Å R-free 0.298
1USV The Structure of the complex between Aha1 and HSP90 Deposited 2003-12-01	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain G 272–530（259 aa） Fragment：MIDDLE DOMAIN, RESIDUES 272-530	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions MICROBATCH；pH 6.5；292 K；CRYSTALS GREW FROM A MIXTURE OF MIDDLE DOMAIN HSP90 AND N- TERMINAL AHA1 AT A FINAL CONCENTRATION OF 110 UM AND 165 UM, RESPECTIVELY, IN A SOLUTION CONTAINING 90 MM AMMONIUM SULPHATE, 13.5% (W/V) PEG8K AND 45 MM SODIUM CACODYLATE PH 6.5 IN UNDER-OIL MICROBATCH EXPERIMENTS AT 19C.	Resolution 2.70 Å R-free 0.298
1ZW9 Yeast HSP82 in complex with the Novel HSP90 Inhibitor 8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)-adenine Deposited 2005-06-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–220（220 aa） Fragment：N-terminal Domain of HSP82 (Residues 1-220)	Not recorded	H64 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions MICROBATCH；pH 4.6；291 K；PEG 3350 ,Ammonium dihydrogen phosphate , pH 4.6, Micro-batch, temperature 291K	Resolution 1.90 Å R-free 0.223
1ZWH Yeast Hsp82 in complex with the novel Hsp90 inhibitor Radester amine Deposited 2005-06-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–220（220 aa） Fragment：N-terminal Domain of HSP82 (Residues 1-220)	Not recorded	RDE 2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-DIHYDROXYBENZOATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions MICROBATCH；pH 5；291 K；CaCl2, Glycerol, PEG MME 550, Na ACetate or Na Succinate, pH 5.0, Hanging Drop Vapor Diffusion, temperature 291K, Micro-batch	Resolution 1.65 Å R-free 0.209
2AKP Hsp90 Delta24-N210 mutant Deposited 2005-08-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 25–210（186 aa） Fragment：N-terminal Delta 24	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；20% PEG8000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K	Resolution 1.94 Å R-free 0.269
2AKP Hsp90 Delta24-N210 mutant Deposited 2005-08-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 25–210（186 aa） Fragment：N-terminal Delta 24	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；20% PEG8000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K	Resolution 1.94 Å R-free 0.269
2AKP Hsp90 Delta24-N210 mutant Deposited 2005-08-03	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 25–210（186 aa） Fragment：N-terminal Delta 24	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；20% PEG8000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K	Resolution 1.94 Å R-free 0.269
2AKP Hsp90 Delta24-N210 mutant Deposited 2005-08-03	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain B 25–210（186 aa） Fragment：N-terminal Delta 24	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；20% PEG8000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K	Resolution 1.94 Å R-free 0.269
2BRC Structure of a Hsp90 Inhibitor bound to the N-terminus of Yeast Hsp90. Deposited 2005-05-04	Different construct Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–214（214 aa） Fragment：N-TERMINUS, RESIDUES 1-214	Not recorded	CT5 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.00	Resolution 1.60 Å R-free 0.214
2CG9 Crystal structure of an Hsp90-Sba1 closed chaperone complex Deposited 2006-03-01	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 1–677（677 aa） Fragment：RESIDUES 1-677 Chain B 1–677（677 aa） Fragment：RESIDUES 1-677	Not recorded	ATP ADENOSINE-5'-TRIPHOSPHATE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；PROTEIN WAS CRYSTALLISED BY THE HANGING DROP METHOD WITH 1:1 DROPS. PROTEIN AT 15MG/ML MIXED WITH 100MM HEPES PH 7.5, 20% PEG4K, 10% ISOPROPANOL, 10% GLYCEROL.	Resolution 3.10 Å R-free 0.353
2CGE Crystal structure of an Hsp90-Sba1 closed chaperone complex Deposited 2006-03-01	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 273–677（405 aa） Fragment：MIDDLE AND C-TERMINAL DOMAINS, RESIDUES 273-677 Chain B 273–677（405 aa） Fragment：MIDDLE AND C-TERMINAL DOMAINS, RESIDUES 273-677 Chain D 273–677（405 aa） Fragment：MIDDLE AND C-TERMINAL DOMAINS, RESIDUES 273-677	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；pH 7.50	Resolution 3.00 Å R-free 0.288
2CGF A RADICICOL ANALOGUE BOUND TO THE ATP BINDING SITE OF THE N-TERMINAL DOMAIN OF THE YEAST HSP90 CHAPERONE Deposited 2006-03-02	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–214（214 aa） Fragment：N-TERMINAL DOMAIN, RESIDUES 1-213	Not recorded	P2N (5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.20 Å R-free 0.208
2FXS Yeast HSP82 in complex with the novel HSP90 Inhibitor Radamide Deposited 2006-02-06	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–220（220 aa） Fragment：N-terminal Domain, Residues (1-220)	Not recorded	RDA METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE × 1 GOL GLYCEROL × 5	X-RAY DIFFRACTION X-ray crystallization conditions Microbatch under mineral oil；pH 5；291 K；8-9% PEG MME 550, 25% glycerol, 90 mM CaCl2 4 times as much protein as precipitant solution 1uL ligand (in DMSO) per 50 protein for final concentration ~10mM , pH 5.0, Microbatch under mineral oil, temperature 291K	Resolution 2.00 Å R-free 0.226
2IWS Radicicol analogues bound to the ATP site of HSP90 Deposited 2006-07-04	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–214（214 aa） Fragment：N TERMINAL DOMAIN, RESIDUES 1-214	Not recorded	NP4 (5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.70 Å R-free 0.295
2IWU Analogues of radicicol bound to the ATP-binding site of Hsp90 Deposited 2006-07-04	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–214（214 aa） Fragment：N TERMINAL DOMAIN, RESIDUES 1-214	Not recorded	NP5 (5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.80 Å R-free 0.291
2IWX Analogues of radicicol bound to the ATP-binding site of Hsp90. Deposited 2006-07-05	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–214（214 aa） Fragment：N TERMINAL DOMAIN, RESIDUES 1-214	Not recorded	M1S (5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.50 Å R-free 0.236
2LSV The NMR high resolution structure of yeast Tah1 in complex with the Hsp90 C-terminal tail Deposited 2012-05-07	Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 701–709（9 aa） Fragment：C-terminal tail	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 7.2；288 K；Ionic strength (raw mmCIF value) 0.15；Pressure ambient NMR sample composition 1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride, 95% H2O/5% D2O \| 95% H2O/5% D2O NMR sample composition 1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride, 100% D2O \| 100% D2O	Resolution not provided
2VW5 Structure Of The Hsp90 Inhibitor 7-O-carbamoylpremacbecin Bound To The N- Terminus Of Yeast Hsp90 Deposited 2008-06-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–214（214 aa） Fragment：N-TERM DOMAIN, RESIDUES 1-214	Not recorded	BC6 (4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl carbamate × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.90 Å R-free 0.226
2VW5 Structure Of The Hsp90 Inhibitor 7-O-carbamoylpremacbecin Bound To The N- Terminus Of Yeast Hsp90 Deposited 2008-06-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–214（214 aa） Fragment：N-TERM DOMAIN, RESIDUES 1-214	Not recorded	BC6 (4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl carbamate × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.90 Å R-free 0.226
2VW5 Structure Of The Hsp90 Inhibitor 7-O-carbamoylpremacbecin Bound To The N- Terminus Of Yeast Hsp90 Deposited 2008-06-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–214（214 aa） Fragment：N-TERM DOMAIN, RESIDUES 1-214	Not recorded	BC6 (4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl carbamate × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.90 Å R-free 0.226
2VW5 Structure Of The Hsp90 Inhibitor 7-O-carbamoylpremacbecin Bound To The N- Terminus Of Yeast Hsp90 Deposited 2008-06-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 1–214（214 aa） Fragment：N-TERM DOMAIN, RESIDUES 1-214	Not recorded	BC6 (4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl carbamate × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.90 Å R-free 0.226
2VWC STRUCTURE OF THE HSP90 INHIBITOR MACBECIN BOUND TO THE N-TERMINUS OF YEAST HSP90. Deposited 2008-06-20	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–219（219 aa） Fragment：N-TERMINAL DOMAIN, RESIDUES 1-219	Not recorded	BC2 MACBECIN × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 2.40 Å R-free 0.262
2WEP Yeast Hsp90 N-terminal domain LI-IV mutant with ADP Deposited 2009-04-01	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–220（220 aa） Fragment：N-TERMINAL DOMAIN, RESIDUES 1-220	Mutation：YES	ADP ADENOSINE-5'-DIPHOSPHATE × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 2.00 Å R-free 0.263
2WEQ Yeast Hsp90 N-terminal domain LI-IV mutant with Geldanamycin Deposited 2009-04-01	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–220（220 aa） Fragment：N-TERMINAL DOMAIN, RESIDUES 1-220	Mutation：YES	GDM GELDANAMYCIN × 2 GOL GLYCEROL × 4	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 2.20 Å R-free 0.243
2WER Yeast Hsp90 N-terminal domain LI-IV mutant with Radicicol Deposited 2009-04-01	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–220（220 aa） Fragment：N-TERMINAL DOMAIN, RESIDUES 1-220	Mutation：YES	RDC RADICICOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 1.60 Å R-free 0.273
2WER Yeast Hsp90 N-terminal domain LI-IV mutant with Radicicol Deposited 2009-04-01	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain B 1–220（220 aa） Fragment：N-TERMINAL DOMAIN, RESIDUES 1-220	Mutation：YES	RDC RADICICOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 1.60 Å R-free 0.273
2XD6 Hsp90 complexed with a resorcylic acid macrolactone. Deposited 2010-04-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–214（214 aa） Fragment：N-TERMINAL DOMAIN, RESIDUES 1-214	Not recorded	XD6 (5Z)-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-3,4,7,8,9,10,11,12-OCTAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-6-CARBALDEHYDE × 2 GOL GLYCEROL × 8	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 2.20 Å R-free 0.228
2XX2 Macrolactone Inhibitor bound to HSP90 N-term Deposited 2010-11-08	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–214（214 aa） Fragment：N-TERMINAL DOMAIN, RESIDUES 1-214 Chain D 1–214（214 aa） Fragment：N-TERMINAL DOMAIN, RESIDUES 1-214	Not recorded	13C (5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2-BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE × 2 GOL GLYCEROL × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 1.85 Å R-free 0.229
2XX2 Macrolactone Inhibitor bound to HSP90 N-term Deposited 2010-11-08	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain B 1–214（214 aa） Fragment：N-TERMINAL DOMAIN, RESIDUES 1-214 Chain C 1–214（214 aa） Fragment：N-TERMINAL DOMAIN, RESIDUES 1-214	Not recorded	13C (5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2-BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 1.85 Å R-free 0.229
2XX4 Macrolactone Inhibitor bound to HSP90 N-term Deposited 2010-11-08	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–214（214 aa） Fragment：N-TERMINAL DOMAIN, RESIDUES 1-214	Not recorded	13I (E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE-10-CARBOXYLATE × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 2.20 Å R-free 0.277
2XX5 Macrolactone Inhibitor bound to HSP90 N-term Deposited 2010-11-08	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–214（214 aa） Fragment：N-TERMINAL DOMAIN, RESIDUES 1-214	Not recorded	13N (5E,10R)-N-BENZYL-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDRO-2-BENZAZACYCLOTETRADECINE-10-CARBOXAMIDE × 2 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 2.00 Å R-free 0.258
2YGA E88G-N92L Mutant of N-Term HSP90 complexed with Geldanamycin Deposited 2011-04-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–220（220 aa） Fragment：N-TERMINUS, RESIDUES 1-220	Mutation：YES	GDM GELDANAMYCIN × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 2.37 Å R-free 0.245
2YGE E88G-N92L Mutant of N-Term HSP90 complexed with Geldanamycin Deposited 2011-04-14	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–220（220 aa） Fragment：N-TERMINUS, RESIDUES 1-220	Mutation：YES	GDM GELDANAMYCIN × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 1.96 Å R-free 0.229
2YGF L89V, L93I and V136M Mutant of N-Term HSP90 complexed with Geldanamycin Deposited 2011-04-14	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–220（220 aa） Fragment：N-TERMINUS, RESIDUES 1-220	Mutation：YES	GDM GELDANAMYCIN × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 2.00 Å R-free 0.264
3C0E Yeast Hsp82 N-terminal domain: effects of mutants 98-99 KS-AA Deposited 2008-01-19	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–220（220 aa） Fragment：N-terminal Domain (Residues 1-220)	Mutation：K98A, S99A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；291 K；100mM Na Succinate, 45-75 mM CaCl2, 10-15% PEG 550MME, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K	Resolution 1.90 Å R-free 0.231
3C11 Yeast Hsp82 N-terminal domain-Geldanamycin complex: effects of mutants 98-99 KS-AA Deposited 2008-01-21	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–220（220 aa） Fragment：N-terminal Domain (Residues 1-220)	Mutation：K98A, S99A	GDM GELDANAMYCIN × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；291 K；100mM Na Succinate, 45-75 mM CaCl2, 10-15% PEG 550MME, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K	Resolution 1.60 Å R-free 0.223
3FP2 Crystal structure of Tom71 complexed with Hsp82 C-terminal fragment Deposited 2009-01-03	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain Q 698–709（12 aa）	Not recorded	CL CHLORIDE ION × 1 MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；PEG6K, Ethylene Glyco 5%, NaCl 0.15M, Tris 10mM, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.98 Å R-free 0.236
4AS9 The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90 Deposited 2012-04-30	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–220（220 aa） Fragment：N-TERMINAL DOMAIN, RESIDUES 1-220	Not recorded	4QS [(3R,5S,6R,7R,10R,11S,12E)-5,11,21-trimethoxy-3,7,9,15,19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 2.71 Å R-free 0.253
4ASA The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90 Deposited 2012-04-30	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–220（220 aa） Fragment：N-TERMINAL DOMAIN, RESIDUES 1-220	Not recorded	59C [(3R,5S,6R,7R,12E)-5,11-dimethoxy-3,7,9,15,19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate × 2 CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 2.25 Å R-free 0.235
4ASB The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90 Deposited 2012-04-30	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–220（220 aa） Fragment：N-TERMINAL DOMAIN, RESIDUES 1-220	Not recorded	8TO (4E,6E,8S,9R,10E,12R,13R,14S,16R)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16,21-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 3.08 Å R-free 0.267
4ASF The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90 Deposited 2012-05-01	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–220（220 aa） Fragment：N-TERMINAL DOMAIN, RESIDUES 1-220	Not recorded	62U (8S,9R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14,19-trimethoxy-16-methyl-4,10,12-trimethylidene-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),18-dien-9-yl carbamate × 2 NI NICKEL (II) ION × 6	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 2.60 Å R-free 0.292
4ASG The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90 Deposited 2012-05-01	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–220（220 aa） Fragment：N-TERMINAL DOMAIN, RESIDUES 1-220	Not recorded	814 [(3R,5S,6R,7R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,9,15-tetramethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-19-phenyl-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate × 2 NI NICKEL (II) ION × 6	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 2.20 Å R-free 0.241
4CE1 Hsp90 N-terminal domain bound to macrolactam analogues of radicicol. Deposited 2013-11-08	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–214（214 aa） Fragment：N-TERMINUS, RESIDUES 1-214	Not recorded	7FK 15-Chloro-16,18-dihydroxy-2-methyl-3,4,7,8,9,10,11,12-octahydrobenz[c][1]azacyclohexadecine-1,13(2H,14H)-dione × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 2.01 Å R-free 0.266
4CE2 Hsp90 N-terminal domain bound to macrolactam analogues of radicicol. Deposited 2013-11-08	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–214（214 aa） Fragment：N-TERMINUS, RESIDUES 1-214	Not recorded	BO5 (9E)-19-CHLORANYL-13-METHYL-16,18-BIS(OXIDANYL)-13-AZABICYCLO[13.4.0]NONADECA-1(15),9,16,18-TETRAENE-3,14-DIONE × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 2.38 Å R-free 0.239
4CE3 Hsp90 N-terminal domain bound to macrolactam analogues of radicicol. Deposited 2013-11-08	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–214（214 aa） Fragment：N-TERMINUS, RESIDUES 1-214	Not recorded	L4V 13-Chloro-14,16-dihydroxy-2-methyl-2,3,4,5,9,10-hexahydrobenz[c][1]azacyclotetradecine-1,11(8H,12H)-dione × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7	Resolution 2.31 Å R-free 0.238
8OXU Crystal Structure of the Hsp90-LA1011 Complex Deposited 2023-05-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 439–679（241 aa） Chain B 439–679（241 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；287 K；MES pH 7.5, Magnesium chloride hexahydrate, PEG Smear Medium, 2propanol	Resolution 2.94 Å R-free 0.306
8OXU Crystal Structure of the Hsp90-LA1011 Complex Deposited 2023-05-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 439–679（241 aa） Chain D 439–679（241 aa）	Not recorded	W5R dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4~{H}-pyridine-3,5-dicarboxylate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；287 K；MES pH 7.5, Magnesium chloride hexahydrate, PEG Smear Medium, 2propanol	Resolution 2.94 Å R-free 0.306
9Q8O Crystal structure of Hsp82-MD in complex with the CS domain of Sgt1 Deposited 2025-02-25	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 273–529（257 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298 K；0.04 M Magnesium chloride hexahydrate, 0.05 M Sodium cacodylate trihydrate, 5% v/v (+/-)-2-Methyl-2,4-pentanediol	Resolution 2.10 Å R-free 0.246

47 other PDB entries and 60 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	HSP82_YEAST
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–219； UniProt 1–219 Author chain B； PDBConstruct 1–219； UniProt 1–219

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	2bre
Deposition date deposition_date	2005-05-04
Structure title title	STRUCTURE OF A HSP90 INHIBITOR BOUND TO THE N-TERMINUS OF YEAST HSP90.
Keywords keywords	CHAPERONE-COMPLEX, ATP-BINDING, CHAPERONE, HEAT SHOCK, INHIBITOR, MULTIGENE FAMILY; CHAPERONE
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	26.00 Å
Radius of gyration Rg (electron density) rg_electron	25.22 Å
Forward intensity I(0) i0	38163500.00
Molecular weight molecular_weight	49123.0 kDa
Excluded volume excluded_volume	62104 Å³
Envelope volume envelope_volume	74273 Å³
Hydration-shell volume shell_volume	25304 Å³
Envelope diameter envelope_diameter	90.9 Å
Shell Rg shell_rg	31.39 Å
Envelope Rg envelope_rg	25.03 Å
Shape Rg shape_rg	25.20 Å
Total Rg total_rg	26.00 Å
Total atoms total_atoms	3461
Residues n_residues	431
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	89.6 Å
Rg (real space) rg_real	26.06 Å
Rg uncertainty (real space) rg_real_error	0.63 Å
I(0) (real space) i0_real	3.8160e+07
I(0) uncertainty (real space) i0_real_error	5.2430e+05
Rg (reciprocal space) rg_reciprocal	26.04 Å
I(0) (reciprocal space) i0_reciprocal	38160000.0000
Solution quality estimate total_estimate	0.8680
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	27.9 Å
Skewness Skewness skewness	0.410
Kurtosis Kurtosis kurtosis	-0.295
Angular range angular_range	— – 0.3050 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	5466000.0000
Real-space data points n_real_points	62
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.807; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.932; Smooth: 0.926

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Description description	ATP-DEPENDENT MOLECULAR CHAPERONE HSP82
Molecular weight formula_weight	24776.3 kDa
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B
Atom count atom_count	3715

MASETFEFQAEITQLMSLIINTVYSNKEIFLRELISNASDALDKIRYKSLSDPKQLETEPDLFIRITPKPEQKVLEIRDSGIGMTKAELINNLGTIAKSGTKAFMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKSNDDEQYIWESNAGGSFTVTLDEVNERIGRGTILRLFLKDDQLEYLEEKRIKEVIKRHSEFVAYPIQLVVTKEVEKEVPI

来源 Source

来源生物 organism	SACCHAROMYCES CEREVISIAE
通用名 common_name	;BAKER'S YEAST ;
NCBI Class编号 ncbi_taxonomy_id	4932
宿主生物 host_organism	ESCHERICHIA COLI

Entity 2 Entity 2 non-polymer

Description description	4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL
Molecular weight formula_weight	359.8 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	254

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d2brea_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.122 — ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase
Superfamily Superfamily superfamily	d.122.1 — ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase
Family Family family	d.122.1.1 — Heat shock protein 90, HSP90, N-terminal domain

Domain ID domain_id	d2breb_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.122 — ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase
Superfamily Superfamily superfamily	d.122.1 — ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase
Family Family family	d.122.1.1 — Heat shock protein 90, HSP90, N-terminal domain

CATH v4.4 (2 domains)

Domain ID domain_id	2breA00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	565 — Heat Shock Protein 90
Homologous superfamily homologous superfamily	10 — Histidine kinase-like ATPase, C-terminal domain

Domain ID domain_id	2breB00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	565 — Heat Shock Protein 90
Homologous superfamily homologous superfamily	10 — Histidine kinase-like ATPase, C-terminal domain

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8. Citations (1)

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Unit-cell length a length_a	44.700 Å
Unit-cell length b length_b	112.620 Å
Unit-cell length c length_c	114.390 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	8

Space group space_group	P 21 21 21
Space-group number int_tables_number	19
Crystal system crystal_system	—

Resolution resolution	2.000 Å
Low-resolution limit resolution_low	50.000 Å
R factor r_factor	0.2251
R_work r_work	0.2251
R_free r_free	0.2560

fit	/app/data/saxs_computation/br/2bre/2bre.fit
pddf	/app/data/pr_computation/br/2bre/2bre.pr.out
profile	/app/data/saxs_computation/br/2bre/2bre.dat