6b1n

Disrupted hydrogen bond network impairs ATPase activity in an Hsc70 cysteine mutant

Method: X-RAY DIFFRACTION D_max: 103.2 Å Quality: REASONABLE

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

Heat shock protein family A (Hsp70) member 8

Homo Sapiens

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 5–381	Mutation：C17W	ADP ADENOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；293.15 K；NaCl, Tris, PEG 3350, MgCl2, ADP	Resolution 1.80 Å R-free 0.226
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 5–381	Mutation：C17W	ADP ADENOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 5	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；293.15 K；NaCl, Tris, PEG 3350, MgCl2, ADP	Resolution 1.80 Å R-free 0.226

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 6B1N	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
3AGY Crystal structure of human Hsp40 Hdj1 peptide-binding domain complexed with a C-terminal peptide of Hsp70 Deposited 2010-04-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric	Chain C 639–646（8 aa） Fragment：UNP residues 639-646 Chain D 639–646（8 aa） Fragment：UNP residues 639-646 Chain F 639–646（8 aa） Fragment：UNP residues 639-646	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；18% PEG 3350, 0.1M Na citrate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.85 Å R-free 0.247
3AGZ Crystal structure of human Hsp40 Hdj1 peptide-binding domain complexed with a C-terminal peptide of Hsp70 Deposited 2010-04-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain C 639–646（8 aa） Fragment：UNP residues 639-646 Chain D 639–646（8 aa） Fragment：UNP residues 639-646 Chain E 639–646（8 aa） Fragment：UNP residues 639-646 Chain F 639–646（8 aa） Fragment：UNP residues 639-646	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.8；277 K；18% PEG 3350, 0.1M CHES, pH 8.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.51 Å R-free 0.269
3ESK Structure of HOP TPR2A domain in complex with the non-cognate Hsc70 peptide ligand Deposited 2008-10-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 635–646（12 aa） Fragment：Hsc70 C-terminal peptide, UNP residues 635-646	Not recorded	NI NICKEL (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；298 K；TRIS pH 8.5, PEG MME 2000, NiCl2, Xylitol, VAPOR DIFFUSION, temperature 298K	Resolution 2.05 Å R-free 0.244
3FZF Crystal Structure of Hsc70/Bag1 in complex with ATP Deposited 2009-01-26	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 4–381（378 aa） Fragment：UNP residues 4-381	Not recorded	ATP ADENOSINE-5'-TRIPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；15% PEG3350, 0.1M Tris buffer, 25mM sodium-potassium tartrate, pH8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.20 Å R-free 0.292
3FZH Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors Deposited 2009-01-26	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 4–381（378 aa） Fragment：UNP residues 4-381	Not recorded	3BH (2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；15% PEG3350, 0.1M Tris buffer, 25mM sodium-potassium tartrate, pH8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.00 Å R-free 0.272
3FZK Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors Deposited 2009-01-26	Different construct Different mutation/modification 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 4–381（378 aa） Fragment：UNP residues 4-381	Not recorded	TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1 3BK (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；15% PEG3350, 0.1M Tris buffer, 25mM sodium-potassium tartrate, pH8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.10 Å R-free 0.294
3FZL Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors Deposited 2009-01-26	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 4–381（378 aa） Fragment：UNP residues 4-381	Not recorded	TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 3FD 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；15% PEG3350, 0.1M Tris buffer, 25mM sodium-potassium tartrate, pH8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.20 Å R-free 0.304
3FZM Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors Deposited 2009-01-26	Different construct Different mutation/modification 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 4–381（378 aa） Fragment：UNP residues 4-381	Not recorded	3GO 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri le × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；15% PEG3350, 0.1M Tris buffer, 25mM sodium-potassium tartrate, pH8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.30 Å R-free 0.254
3LDQ Crystal structure of HSC70/BAG1 in complex with small molecule inhibitor Deposited 2010-01-13	Different construct Different mutation/modification 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 4–381（378 aa）	Not recorded	3P1 8-[(quinolin-2-ylmethyl)amino]adenosine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；15% PEG3350, 0.1M TRIS BUFFER, 25MM SODIUM-POTASSIUM TARTRATE, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.90 Å R-free 0.256
3M3Z Crystal structure of HSC70/BAG1 in complex with small molecule inhibitor Deposited 2010-03-10	Different construct Different mutation/modification 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 4–381（378 aa）	Not recorded	3F5 5'-O-(2-amino-2-oxoethyl)-8-(methylamino)adenosine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；15% PEG3350, 0.1M TRIS BUFFER, 25MM SODIUM-POTASSIUM TARTRATE, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.10 Å R-free 0.293
4H5N HSC70 NBD with PO4, Na, Cl Deposited 2012-09-18	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 2–384（383 aa）	Not recorded	PO4 PHOSPHATE ION × 5 CL CHLORIDE ION × 1 NA SODIUM ION × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M KCl in Tris, 30%PEG 400, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 1.86 Å R-free 0.248
4H5N HSC70 NBD with PO4, Na, Cl Deposited 2012-09-18	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 2–384（383 aa）	Not recorded	PO4 PHOSPHATE ION × 6 CL CHLORIDE ION × 1 NA SODIUM ION × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M KCl in Tris, 30%PEG 400, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 1.86 Å R-free 0.248
4H5N HSC70 NBD with PO4, Na, Cl Deposited 2012-09-18	Different construct Different mutation/modification 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 2–384（383 aa） Chain B 2–384（383 aa）	Not recorded	PO4 PHOSPHATE ION × 11 CL CHLORIDE ION × 2 NA SODIUM ION × 2 GOL GLYCEROL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M KCl in Tris, 30%PEG 400, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 1.86 Å R-free 0.248
4H5R HSC70 NBD with Na, Cl and glycerol Deposited 2012-09-18	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 2–384（383 aa）	Not recorded	NA SODIUM ION × 1 PO4 PHOSPHATE ION × 5 CL CHLORIDE ION × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；0.1 M KCl in Tris, 30%PEG 400, pH 8.5, VAPOR DIFFUSION, SITTING DROP	Resolution 1.64 Å R-free 0.239
4H5R HSC70 NBD with Na, Cl and glycerol Deposited 2012-09-18	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 2–384（383 aa）	Not recorded	NA SODIUM ION × 1 PO4 PHOSPHATE ION × 2 CL CHLORIDE ION × 1 SO4 SULFATE ION × 2 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；0.1 M KCl in Tris, 30%PEG 400, pH 8.5, VAPOR DIFFUSION, SITTING DROP	Resolution 1.64 Å R-free 0.239
4H5R HSC70 NBD with Na, Cl and glycerol Deposited 2012-09-18	Different construct Different mutation/modification 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 2–384（383 aa） Chain B 2–384（383 aa）	Not recorded	NA SODIUM ION × 2 PO4 PHOSPHATE ION × 7 CL CHLORIDE ION × 2 SO4 SULFATE ION × 3 GOL GLYCEROL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；0.1 M KCl in Tris, 30%PEG 400, pH 8.5, VAPOR DIFFUSION, SITTING DROP	Resolution 1.64 Å R-free 0.239
4H5T HSC70 NBD with ADP and Mg Deposited 2012-09-18	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 2–384（383 aa）	Not recorded	ADP ADENOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 2 PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.5；298 K；0.1 M TRIS buffer, 1.5M NaCl, pH 9.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 1.90 Å R-free 0.298
4H5V HSC70 NBD with Mg Deposited 2012-09-18	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 2–384（383 aa）	Not recorded	SO4 SULFATE ION × 3 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 4 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.6；298 K；0.1 M ammonium sulfate (AS) in 0.1 M MES buffer, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 1.75 Å R-free 0.215
4H5W HSC70 NBD with betaine Deposited 2012-09-19	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 2–384（383 aa）	Not recorded	MG MAGNESIUM ION × 1 PO4 PHOSPHATE ION × 2 BET TRIMETHYL GLYCINE × 1 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.2 M Ammonium Acetate, 0.1 M Tris, 25% PEG3350, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 1.94 Å R-free 0.253
4H5W HSC70 NBD with betaine Deposited 2012-09-19	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 2–384（383 aa）	Not recorded	MG MAGNESIUM ION × 1 PO4 PHOSPHATE ION × 2 BET TRIMETHYL GLYCINE × 1 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.2 M Ammonium Acetate, 0.1 M Tris, 25% PEG3350, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 1.94 Å R-free 0.253
4HWI Crystal structure of ATBAG1 in complex with HSP70 Deposited 2012-11-07	Different construct Different mutation/modification 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 5–381（377 aa） Fragment：HSP70 ATPase domain (UNP residues 5-381)	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；0.02 M citric acid / 0.08 M Bis-Tris propane, pH 8.8, 20% PEG3350, VAPOR DIFFUSION, temperature 277K	Resolution 2.27 Å R-free 0.259
4KBQ Structure of the CHIP-TPR domain in complex with the Hsc70 Lid-Tail domains Deposited 2013-04-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 541–646（106 aa） Fragment：Lid-Tail (delta626-638)	Mutation：delta(626-638) deletion mutant	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；1.7M ammonium citrate, 0.1M HEPES, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.91 Å R-free 0.263
4KBQ Structure of the CHIP-TPR domain in complex with the Hsc70 Lid-Tail domains Deposited 2013-04-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 541–646（106 aa） Fragment：Lid-Tail (delta626-638)	Mutation：delta(626-638) deletion mutant	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；1.7M ammonium citrate, 0.1M HEPES, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.91 Å R-free 0.263
5AQF Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, RESIDUES 1-381	Not recorded	ADN ADENOSINE × 1 GOL GLYCEROL × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；HSC70/BAG1 COMPLEX AT 10 MG/ML INCUBATED WITH 5 MM ADENOSINE, MIXED 1:1 WITH 16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 1.88 Å R-free 0.208
5AQF Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, RESIDUES 1-381	Not recorded	ADN ADENOSINE × 1 GOL GLYCEROL × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；HSC70/BAG1 COMPLEX AT 10 MG/ML INCUBATED WITH 5 MM ADENOSINE, MIXED 1:1 WITH 16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 1.88 Å R-free 0.208
5AQG Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, RESIDUES 1-381	Not recorded	ZJB (2R,3R,4S,5R)-2-(3-AMINO-5-METHYL-1,4,5,6,8-PENTAAZAACENAPHTHYLEN-1(5H)-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL × 1 GOL GLYCEROL × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 2.24 Å R-free 0.222
5AQG Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, RESIDUES 1-381	Not recorded	ZJB (2R,3R,4S,5R)-2-(3-AMINO-5-METHYL-1,4,5,6,8-PENTAAZAACENAPHTHYLEN-1(5H)-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL × 1 GOL GLYCEROL × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 2.24 Å R-free 0.222
5AQG Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, RESIDUES 1-381	Not recorded	ZJB (2R,3R,4S,5R)-2-(3-AMINO-5-METHYL-1,4,5,6,8-PENTAAZAACENAPHTHYLEN-1(5H)-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL × 1 GOL GLYCEROL × 4	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 2.24 Å R-free 0.222
5AQH Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, RESIDUES 1-381	Not recorded	ZVO 5-methyl-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine × 1 GOL GLYCEROL × 7 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 2.00 Å R-free 0.228
5AQI Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, RESIDUES 1-381	Not recorded	DMS DIMETHYL SULFOXIDE × 2 GOL GLYCEROL × 7 ADE ADENINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 1.98 Å R-free 0.242
5AQI Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, RESIDUES 1-381	Not recorded	DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 4 ADE ADENINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 1.98 Å R-free 0.242
5AQJ Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, RESIDUES 1-381	Not recorded	CL CHLORIDE ION × 1 Q88 9H-purine-6,8-diamine × 1 GOL GLYCEROL × 5 DMS DIMETHYL SULFOXIDE × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 1.96 Å R-free 0.221
5AQJ Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, RESIDUES 1-381	Not recorded	CL CHLORIDE ION × 1 Q88 9H-purine-6,8-diamine × 1 GOL GLYCEROL × 3 DMS DIMETHYL SULFOXIDE × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 1.96 Å R-free 0.221
5AQJ Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, RESIDUES 1-381	Not recorded	CL CHLORIDE ION × 1 Q88 9H-purine-6,8-diamine × 1 GOL GLYCEROL × 8 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 1.96 Å R-free 0.221
5AQK Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, RESIDUES 1-381	Not recorded	GDP GUANOSINE-5'-DIPHOSPHATE × 2 GOL GLYCEROL × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5, 25% (V/V) GLYCEROL AND 100 MM GDP FROM 1 M STOCK AT PH 7.5	Resolution 2.09 Å R-free 0.232
5AQL Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, RESIDUES 1-381	Mutation：YES	TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 GOL GLYCEROL × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 1.69 Å R-free 0.197
5AQL Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, RESIDUES 1-381	Mutation：YES	TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 1.69 Å R-free 0.197
5AQM Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, RESIDUES 1-381	Mutation：YES	TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 GOL GLYCEROL × 4	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 1.63 Å R-free 0.195
5AQM Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, RESIDUES 1-381	Mutation：YES	TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 1.63 Å R-free 0.195
5AQN Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN RESIDUES 1-381	Not recorded	JG8 BENZOFURO[3,2-D]PYRIMIDIN-4(3H)-ONE × 1 GOL GLYCEROL × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 2.45 Å R-free 0.228
5AQN Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN RESIDUES 1-381	Not recorded	JG8 BENZOFURO[3,2-D]PYRIMIDIN-4(3H)-ONE × 1 GOL GLYCEROL × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 2.45 Å R-free 0.228
5AQN Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN RESIDUES 1-381	Not recorded	JG8 BENZOFURO[3,2-D]PYRIMIDIN-4(3H)-ONE × 1 GOL GLYCEROL × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 2.45 Å R-free 0.228
5AQO Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN RESIDUES 1-381	Not recorded	GOL GLYCEROL × 6 CWS 6-METHYLQUINAZOLIN-4-AMINE × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 2.12 Å R-free 0.210
5AQO Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN RESIDUES 1-381	Not recorded	GOL GLYCEROL × 10 CWS 6-METHYLQUINAZOLIN-4-AMINE × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 2.12 Å R-free 0.210
5AQO Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN RESIDUES 1-381	Not recorded	GOL GLYCEROL × 5 CWS 6-METHYLQUINAZOLIN-4-AMINE × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 2.12 Å R-free 0.210
5AQP Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, UNP RESIDUES 1-381	Not recorded	1LQ quinazolin-4-amine × 1 GOL GLYCEROL × 8 DMS DIMETHYL SULFOXIDE × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 2.08 Å R-free 0.209
5AQP Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, UNP RESIDUES 1-381	Not recorded	1LQ quinazolin-4-amine × 1 GOL GLYCEROL × 4 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 2.08 Å R-free 0.209
5AQP Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, UNP RESIDUES 1-381	Not recorded	1LQ quinazolin-4-amine × 1 GOL GLYCEROL × 2 DMS DIMETHYL SULFOXIDE × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 2.08 Å R-free 0.209
5AQQ Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, UNP RESIDUES 1-381	Not recorded	BBW 7-methylquinazolin-4-amine × 1 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 2.72 Å R-free 0.241
5AQQ Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, UNP RESIDUES 1-381	Not recorded	BBW 7-methylquinazolin-4-amine × 1 DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 2.72 Å R-free 0.241
5AQQ Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, UNP RESIDUES 1-381	Not recorded	BBW 7-methylquinazolin-4-amine × 1 DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 2.72 Å R-free 0.241
5AQR Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN RESIDUES 1-381	Not recorded	TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 N8Y 6-methoxyquinazolin-4-amine × 1 GOL GLYCEROL × 11 DMS DIMETHYL SULFOXIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 1.91 Å R-free 0.236
5AQR Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN RESIDUES 1-381	Not recorded	TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 N8Y 6-methoxyquinazolin-4-amine × 1 GOL GLYCEROL × 5 DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 1.91 Å R-free 0.236
5AQR Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN RESIDUES 1-381	Not recorded	TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 N8Y 6-methoxyquinazolin-4-amine × 1 GOL GLYCEROL × 2 DMS DIMETHYL SULFOXIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 1.91 Å R-free 0.236
5AQS Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN RESIDUES 1-381	Not recorded	1SQ ISOQUINOLIN-1-AMINE × 1 GOL GLYCEROL × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 2.00 Å R-free 0.261
5AQS Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN RESIDUES 1-381	Not recorded	1SQ ISOQUINOLIN-1-AMINE × 1 GOL GLYCEROL × 5	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 2.00 Å R-free 0.261
5AQT Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, UNP RESIDUES 1-381	Not recorded	5P7 (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 DMS DIMETHYL SULFOXIDE × 2 GOL GLYCEROL × 6	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 1.90 Å R-free 0.222
5AQU Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, UNP RESIDUES 1-381	Not recorded	GOL GLYCEROL × 9 UX0 (1S,2R,3R,5R)-3-(HYDROXYMETHYL)-5-((5-METHOXYQUINAZOLIN-4-YL)AMINO)CYCLOPENTANE-1,2-DIOL × 1 DMS DIMETHYL SULFOXIDE × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 1.92 Å R-free 0.201
5AQV Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Deposited 2015-09-22	Different construct Different mutation/modification 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 1–381（381 aa） Fragment：NUCLEOTIDE BINDING DOMAIN, RESIDUES 1-381	Not recorded	KC7 (1R,2S,3R,5R)-3-((5-(benzyloxy)quinazolin-4-yl)amino)-5-(hydroxymethyl)cyclopentane-1,2-diol × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GOL GLYCEROL × 7 DMS DIMETHYL SULFOXIDE × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL	Resolution 1.75 Å R-free 0.197
6B1I Disrupted hydrogen bond network impairs ATPase activity in an Hsc70 cysteine mutant Deposited 2017-09-18	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 5–381（377 aa）	Not recorded	MG MAGNESIUM ION × 1 PO4 PHOSPHATE ION × 1 ADP ADENOSINE-5'-DIPHOSPHATE × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；NaCl, Tris, PEG 3350, MgCl2, ATP	Resolution 2.30 Å R-free 0.242
6B1I Disrupted hydrogen bond network impairs ATPase activity in an Hsc70 cysteine mutant Deposited 2017-09-18	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 5–381（377 aa）	Not recorded	MG MAGNESIUM ION × 1 PO4 PHOSPHATE ION × 1 ADP ADENOSINE-5'-DIPHOSPHATE × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；NaCl, Tris, PEG 3350, MgCl2, ATP	Resolution 2.30 Å R-free 0.242
6B1M Disrupted hydrogen bond network impairs ATPase activity in an Hsc70 cysteine mutant Deposited 2017-09-18	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 5–381（377 aa）	Mutation：C17W	ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；NaCl, Tris, PEG 3350, MgCl2, AppNHp	Resolution 1.90 Å R-free 0.230
6B1M Disrupted hydrogen bond network impairs ATPase activity in an Hsc70 cysteine mutant Deposited 2017-09-18	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 5–381（377 aa）	Mutation：C17W	ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；NaCl, Tris, PEG 3350, MgCl2, AppNHp	Resolution 1.90 Å R-free 0.230
6ZYJ Crystal structure of Hsc70 ATPase domain in complex with ADP and calcium Deposited 2020-08-01	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 5–384（380 aa）	Not recorded	ACT ACETATE ION × 1 CA CALCIUM ION × 2 ADP ADENOSINE-5'-DIPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；24% PEG3350, 0.2M Ca acetate	Resolution 1.85 Å R-free 0.247
6ZYJ Crystal structure of Hsc70 ATPase domain in complex with ADP and calcium Deposited 2020-08-01	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 5–384（380 aa）	Not recorded	ACT ACETATE ION × 1 CA CALCIUM ION × 2 ADP ADENOSINE-5'-DIPHOSPHATE × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；24% PEG3350, 0.2M Ca acetate	Resolution 1.85 Å R-free 0.247

37 other PDB entries and 65 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	HSP7C_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 24–400； UniProt 5–381 Author chain B； PDBConstruct 24–400； UniProt 5–381

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	6b1n
Deposition date deposition_date	2017-09-18
Structure title title	Disrupted hydrogen bond network impairs ATPase activity in an Hsc70 cysteine mutant
Keywords keywords	Hsp70 family member, chaperone, ATPase; 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	31.51 Å
Radius of gyration Rg (electron density) rg_electron	30.97 Å
Forward intensity I(0) i0	115494000.00
Molecular weight molecular_weight	83910.0 kDa
Excluded volume excluded_volume	104520 Å³
Envelope volume envelope_volume	132120 Å³
Hydration-shell volume shell_volume	35733 Å³
Envelope diameter envelope_diameter	105.2 Å
Shell Rg shell_rg	37.81 Å
Envelope Rg envelope_rg	30.68 Å
Shape Rg shape_rg	30.96 Å
Total Rg total_rg	31.59 Å
Total atoms total_atoms	5907
Residues n_residues	755
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	103.2 Å
Rg (real space) rg_real	31.55 Å
Rg uncertainty (real space) rg_real_error	0.72 Å
I(0) (real space) i0_real	1.1550e+08
I(0) uncertainty (real space) i0_real_error	1.8720e+06
Rg (reciprocal space) rg_reciprocal	31.54 Å
I(0) (reciprocal space) i0_reciprocal	115500000.0000
Solution quality estimate total_estimate	0.7034
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	1
Primary peak position r_peak_primary	35.1 Å
Skewness Skewness skewness	0.333
Kurtosis Kurtosis kurtosis	-0.492
Angular range angular_range	— – 0.2500 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	26330000.0000
Real-space data points n_real_points	51
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.910; Stabil: 1.000; Sysdev: 0.169; Positv: 1.000; Valcen: 0.985; Smooth: 0.917

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (5)

Entity 1 Entity 1 polymer

Description description	Heat shock protein family A (Hsp70) member 8
Molecular weight formula_weight	44134.8 kDa
Mutation mutation	C17W
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	6762

MGSSHHHHHHSSGLVPRGSHMASPAVGIDLGTTYSWVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAILS

来源 Source

来源生物 organism	Homo Sapiens
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	ADENOSINE-5'-DIPHOSPHATE
Molecular weight formula_weight	427.2 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 3 Entity 3 non-polymer

Description description	MAGNESIUM ION
Molecular weight formula_weight	24.3 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 4 Entity 4 non-polymer

Description description	GLYCEROL
Molecular weight formula_weight	92.1 kDa
Source method src_method	syn
Copy count entity_count	7

Entity 5 Entity 5 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	806

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7. Fold Classification (SCOP + CATH) 14 domains

SCOP 2.08 (6 domains)

Domain ID domain_id	d6b1na1
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.55 — Ribonuclease H-like motif
Superfamily Superfamily superfamily	c.55.1 — Actin-like ATPase domain
Family Family family	c.55.1.1 — Actin/HSP70

Domain ID domain_id	d6b1na2
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.55 — Ribonuclease H-like motif
Superfamily Superfamily superfamily	c.55.1 — Actin-like ATPase domain
Family Family family	c.55.1.1 — Actin/HSP70

Domain ID domain_id	d6b1na3
Class class	l — Artifacts
Fold Fold fold	l.1 — Tags
Superfamily Superfamily superfamily	l.1.1 — Tags
Family Family family	l.1.1.1 — Tags

Domain ID domain_id	d6b1nb1
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.55 — Ribonuclease H-like motif
Superfamily Superfamily superfamily	c.55.1 — Actin-like ATPase domain
Family Family family	c.55.1.1 — Actin/HSP70

Domain ID domain_id	d6b1nb2
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.55 — Ribonuclease H-like motif
Superfamily Superfamily superfamily	c.55.1 — Actin-like ATPase domain
Family Family family	c.55.1.1 — Actin/HSP70

Domain ID domain_id	d6b1nb3
Class class	l — Artifacts
Fold Fold fold	l.1 — Tags
Superfamily Superfamily superfamily	l.1.1 — Tags
Family Family family	l.1.1.1 — Tags

CATH v4.4 (8 domains)

Domain ID domain_id	6b1nA01
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	420 — Nucleotidyltransferase; domain 5
Homologous superfamily homologous superfamily	40 — ATPase, nucleotide binding domain

Domain ID domain_id	6b1nA02
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	30 — Defensin A-like
Homologous superfamily homologous superfamily	30 —

Domain ID domain_id	6b1nA03
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	420 — Nucleotidyltransferase; domain 5
Homologous superfamily homologous superfamily	40 — ATPase, nucleotide binding domain

Domain ID domain_id	6b1nA04
Class class	3 — Alpha Beta
Architecture architecture	90 — Alpha-Beta Complex
Topology topology	640 — Actin; Chain A, domain 4
Homologous superfamily homologous superfamily	10 — ATPase, substrate binding domain, subdomain 4

Domain ID domain_id	6b1nB01
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	420 — Nucleotidyltransferase; domain 5
Homologous superfamily homologous superfamily	40 — ATPase, nucleotide binding domain

Domain ID domain_id	6b1nB02
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	30 — Defensin A-like
Homologous superfamily homologous superfamily	30 —

Domain ID domain_id	6b1nB03
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	420 — Nucleotidyltransferase; domain 5
Homologous superfamily homologous superfamily	40 — ATPase, nucleotide binding domain

Domain ID domain_id	6b1nB04
Class class	3 — Alpha Beta
Architecture architecture	90 — Alpha-Beta Complex
Topology topology	640 — Actin; Chain A, domain 4
Homologous superfamily homologous superfamily	10 — ATPase, substrate binding domain, subdomain 4

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8. Citations (1)

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Unit-cell length a length_a	73.388 Å
Unit-cell length b length_b	77.598 Å
Unit-cell length c length_c	75.523 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	101.16 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	4

Space group space_group	P 1 21 1
Space-group number int_tables_number	4
Crystal system crystal_system	—

Resolution resolution	1.800 Å
Low-resolution limit resolution_low	37.048 Å
R factor r_factor	0.1854
R_work r_work	0.1844
R_free r_free	0.2257

fit	/app/data/saxs_computation/b1/6b1n/6b1n.fit
pddf	/app/data/pr_computation/b1/6b1n/6b1n.pr.out
profile	/app/data/saxs_computation/b1/6b1n/6b1n.dat