Heat shock protein HSP 90-alpha
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 heterocomplex Heteromer Protein × 4 PDB declaration: tetrameric（4） Consistent with protein copy count | Chain A； UniProt 2–732 Chain B； UniProt 2–732 | Not recorded | Glucocorticoid receptor × 1 （P04150） Peptidyl-prolyl cis-trans isomerase FKBP4, N-terminally processed × 1 （Q02790） ATP ADENOSINE-5'-TRIPHOSPHATE × 2 MG MAGNESIUM ION × 2 DEX DEXAMETHASONE × 1 | ELECTRON MICROSCOPY cryo-EM buffer：pH 7.5 cryo-EM vitrification conditions：Cryogen ETHANE | Resolution 3.01 Å |
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 8FFV | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1BYQ HSP90 N-TERMINAL DOMAIN BOUND TO ADP-MG Deposited 1998-10-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
8–235（228 aa）
Fragment：RESIDUES 9 - 236
|
Not recorded | MG MAGNESIUM ION × 1 ADP ADENOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；pH 8.50
|
Resolution 1.50 Å R-free 0.247 |
| 1OSF Human Hsp90 in complex with 17-desmethoxy-17-N,N-Dimethylaminoethylamino-Geldanamycin Deposited 2003-03-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–223（215 aa）
Fragment：Residues 9-223
|
Not recorded | KOS 17-DESMETHOXY-17-N,N-DIMETHYLAMINOETHYLAMINO-GELDANAMYCIN × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2 ACY ACETIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.75 Å R-free 0.219 |
| 1UY6 Human Hsp90-alpha with 9-Butyl-8-(3,4,5-trimethoxy-benzyl)-9H-purin-6-ylamine Deposited 2004-03-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–235（235 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | PU3 9-BUTYL-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50
|
Resolution 1.90 Å R-free 0.231 |
| 1UY7 Human Hsp90-alpha with 9-Butyl-8-(4-methoxy-benzyl)-9H-purin-6-ylamine Deposited 2004-03-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–235（235 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | PU4 9-BUTYL-8-(4-METHOXYBENZYL)-9H-PURIN-6-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50
|
Resolution 1.90 Å R-free 0.223 |
| 1UY8 Human Hsp90-alpha with 9-Butyl-8-(3-trimethoxy-benzyl)-9H-purin-6ylamine Deposited 2004-03-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–235（235 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | PU5 9-BUTYL-8-(3-METHOXYBENZYL)-9H-PURIN-6-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50
|
Resolution 1.98 Å R-free 0.204 |
| 1UY9 Human Hsp90-alpha with 8-Benzo[1,3]dioxol-,5-ylmethyl-9-butyl-9H-purin-6-ylamine Deposited 2004-03-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–235（235 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | PU6 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H- × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50
|
Resolution 2.00 Å R-free 0.218 |
| 1UYC Human Hsp90-alpha with 9-Butyl-8-(2,5-dimethoxy-benzyl)-9H-purin-6-ylamine Deposited 2004-03-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–235（235 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | PU7 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50
|
Resolution 2.00 Å R-free 0.248 |
| 1UYD Human Hsp90-alpha with 9-Butyl-8-(2-chloro-3,4,5-trimethoxy-benzyl)-9H-purin-6-ylamine Deposited 2004-03-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–235（235 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | PU8 9-BUTYL-8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50
|
Resolution 2.20 Å R-free 0.218 |
| 1UYE Human Hsp90-alpha with 8-(2-chloro-3,4,5-trimethoxy-benzyl)-9-pent-4-ylnyl-9H-purin-6-ylamine Deposited 2004-03-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–235（235 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | PU9 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50
|
Resolution 2.00 Å R-free 0.218 |
| 1UYF Human Hsp90-alpha with 8-(2-chloro-3,4,5-trimethoxy-benzyl)-2-fluoro-9-pent-4-ylnyl-9H-purin-6-ylamine Deposited 2004-03-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–235（235 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | PU1 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50
|
Resolution 2.00 Å R-free 0.263 |
| 1UYG Human Hsp90-alpha with 8-(2,5-dimethoxy-benzyl)-2-fluoro-9H-purin-6-ylamine Deposited 2004-03-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–235（235 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | PU2 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50
|
Resolution 2.00 Å R-free 0.218 |
| 1UYH Human Hsp90-alpha with 9-Butyl-8-(2,5-dimethoxy-benzyl)-2-fluoro-9H-purin-6-ylamine Deposited 2004-03-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–235（235 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | PU0 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50
|
Resolution 2.20 Å R-free 0.326 |
| 1UYI Human Hsp90-alpha with 8-(2,5-dimethoxy-benzyl)-2-fluoro-9-pent-9H-purin-6-ylamine Deposited 2004-03-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–235（235 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | PUZ 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9-PENT-9H-PURIN-6-YLAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50
|
Resolution 2.20 Å R-free 0.218 |
| 1UYK Human Hsp90-alpha with 8-Benzo[1,3]dioxol-,5-ylmethyl-9-butyl-2-fluoro-9H-purin-6-ylamine Deposited 2004-03-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–235（235 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | PUX 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-2-FLUORO-9H-PURIN-6-YLAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50
|
Resolution 2.20 Å R-free 0.218 |
| 1UYL Structure-Activity Relationships in purine-based inhibitor binding to HSP90 isoforms Deposited 2004-03-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–235（235 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50
|
Resolution 1.40 Å R-free 0.227 |
| 1YC1 Crystal Structures of human HSP90alpha complexed with dihydroxyphenylpyrazoles Deposited 2004-12-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
8–235（228 aa）
Fragment：N-terminal ATP binding domain residues 9-223
|
Mutation：no | 4BC 4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；277 K；PEG 6000, LiCl, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.70 Å R-free 0.227 |
| 1YC3 Crystal Structure of human HSP90alpha complexed with dihydroxyphenylpyrazoles Deposited 2004-12-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
8–235（228 aa）
Fragment：sequence database residues 8-222
|
Not recorded | 4BC 4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 9；277 K；PEG 6000, LiCl, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K, pH 9.00
|
Resolution 2.12 Å R-free 0.259 |
| 1YC4 Crystal structure of human HSP90alpha complexed with dihydroxyphenylpyrazoles Deposited 2004-12-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
8–235（228 aa）
Fragment：sequence database residues 8-223
|
Mutation：M12C | 43P 4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；277 K；PEG 6000, LiCl, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.81 Å R-free 0.220 |
| 1YER HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, "CLOSED" CONFORMATION Deposited 1997-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
8–235（228 aa）
Fragment：RESIDUES 9 - 236
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.65 Å R-free 0.244 |
| 1YES HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, "OPEN" CONFORMATION Deposited 1997-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
8–235（228 aa）
Fragment：RESIDUES 9 - 236
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.20 Å |
| 1YET GELDANAMYCIN BOUND TO THE HSP90 GELDANAMYCIN-BINDING DOMAIN Deposited 1997-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
8–235（228 aa）
Fragment：RESIDUES 9 - 236
|
Not recorded | GDM GELDANAMYCIN × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.90 Å |
| 21FD Neutron crystal structure of the apo form of the human Hsp90 N-terminal domain Deposited 2025-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | No recorded non-water small molecule | NEUTRON DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.10 Å R-free 0.213 |
| 21FE Neutron crystal structure of the ADP bound form of the human Hsp90 N-terminal domain Deposited 2025-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | No recorded non-water small molecule | NEUTRON DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.10 Å R-free 0.226 |
| 2BSM Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design Deposited 2005-05-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–235（235 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | BSM 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50
|
Resolution 2.05 Å R-free 0.244 |
| 2BT0 Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design Deposited 2005-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–235（235 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | CT5 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.50
|
Resolution 1.90 Å R-free 0.244 |
| 2BT0 Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design Deposited 2005-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
1–235（235 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | CT5 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.50
|
Resolution 1.90 Å R-free 0.244 |
| 2BYH 3-(5-chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as Inhibitors of the Hsp90 Molecular Chaperone Deposited 2005-08-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–235（226 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | 2D7 N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50
|
Resolution 1.90 Å R-free 0.211 |
| 2BYI 3-(5-chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as Inhibitors of the Hsp90 Molecular Chaperone Deposited 2005-08-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–235（226 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | 2DD 3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID 4-SULFAMOYL-BENZYLAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.5；25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2, pH 5.50
|
Resolution 1.60 Å R-free 0.242 |
| 2BZ5 Structure-based Discovery of a New Class of Hsp90 Inhibitors Deposited 2005-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–235（235 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | AB4 2,5-DICHLORO-N-[4-HYDROXY-3-(2-HYDROXY-1-NAPHTHYL)PHENYL]BENZENESULFONAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；CRYSTALLIZATION CONDITIONS: 25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50
|
Resolution 1.90 Å R-free 0.254 |
| 2BZ5 Structure-based Discovery of a New Class of Hsp90 Inhibitors Deposited 2005-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–235（235 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-235
|
Not recorded | AB4 2,5-DICHLORO-N-[4-HYDROXY-3-(2-HYDROXY-1-NAPHTHYL)PHENYL]BENZENESULFONAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；CRYSTALLIZATION CONDITIONS: 25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50
|
Resolution 1.90 Å R-free 0.254 |
| 2CCS HUMAN HSP90 WITH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-3-YL)- BENZENE-1,2-DIOL Deposited 2006-01-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
Fragment：N-TERMINAL DOMAIN RESIDUES 1-236
|
Not recorded | 4BH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.50
|
Resolution 1.79 Å R-free 0.277 |
| 2CCT HUMAN HSP90 WITH 5-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-4-PIPERAZIN-1-YL- 2H-PYRAZOLE-3-CARBOXYLIC ACID ETHYLAMIDE Deposited 2006-01-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
Fragment：N-TERMINAL DOMAIN RESIDUES 1-236
|
Not recorded | 2E1 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-YL-1H-PYRAZOLE-3-CARBOXAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.50
|
Resolution 2.30 Å R-free 0.299 |
| 2CCU HUMAN HSP90 WITH 4-CHLORO-6-(4-(4-(4-METHANESULPHONYL-BENZYL)- PIERAZIN-1-YL)-1H-PYRAZOL-3-YL)-BENZENE-1,3-DIOL Deposited 2006-01-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
Fragment：N-TERMINAL DOMAIN RESIDUES 1-236
|
Not recorded | 2D9 4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.50
|
Resolution 2.70 Å R-free 0.313 |
| 2JJC Hsp90 alpha ATPase domain with bound small molecule fragment Deposited 2008-03-31 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–15（7 aa）
Fragment：N-TERMINAL ATPASE DOMAIN, RESIDUES 9-15,17-223
Chain A
17–223（207 aa）
Fragment：N-TERMINAL ATPASE DOMAIN, RESIDUES 9-15,17-223
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 LGA PYRIMIDIN-2-AMINE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.8；0.1M SODIUM CACODYLATE PH 6.8 0.2M MAGNESIUM CHLORIDE 20%(W/V) MPEG 2000
|
Resolution 1.95 Å R-free 0.217 |
| 2K5B Human CDC37-HSP90 docking model based on NMR Deposited 2008-06-26 | Different construct Different mutation/modification 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 A
14–223（210 aa）
Fragment：residues 14-223
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7.4；298 K；Ionic strength (raw mmCIF value) 100；Pressure ambient
NMR sample composition
0.8mM [U-100% 15N] human HSP90, 0.8mM [U-100% 15N] human CDC37, 50mM HEPES, 100mM sodium chloride, 1mM DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.8mM [U-100% 15N, U-100% 2H] human HSP90, 0.8mM human CDC37, 50mM HEPES, 100mM sodium chloride, 1mM DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.8mM human HSP90, 0.8mM [U-100% 15N, U-100% 2H] human CDC37, 50mM HEPES, 100mM sodium chloride, 1mM DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 2QF6 HSP90 complexed with A56322 Deposited 2007-06-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
17–223（207 aa）
|
Not recorded | A56 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；22 %(w/v) PEG 8000, 0.1 M Na cacodylate, 0.2 M Ammonium Sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 3.10 Å R-free 0.284 |
| 2QF6 HSP90 complexed with A56322 Deposited 2007-06-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
17–223（207 aa）
|
Not recorded | A56 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；22 %(w/v) PEG 8000, 0.1 M Na cacodylate, 0.2 M Ammonium Sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 3.10 Å R-free 0.284 |
| 2QF6 HSP90 complexed with A56322 Deposited 2007-06-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
17–223（207 aa）
|
Not recorded | A56 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；22 %(w/v) PEG 8000, 0.1 M Na cacodylate, 0.2 M Ammonium Sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 3.10 Å R-free 0.284 |
| 2QF6 HSP90 complexed with A56322 Deposited 2007-06-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
17–223（207 aa）
|
Not recorded | A56 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；22 %(w/v) PEG 8000, 0.1 M Na cacodylate, 0.2 M Ammonium Sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 3.10 Å R-free 0.284 |
| 2QFO HSP90 complexed with A143571 and A516383 Deposited 2007-06-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
17–223（207 aa）
Fragment：UNP residues 17-223
|
Not recorded | A13 4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE × 1 A51 (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；Protein at 35 mg/ml with a reservoir of 22-30 % (w/v) PEG4000, 0.1 M Tris-HCl PH 8.5, 0.2 M MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.68 Å R-free 0.237 |
| 2QFO HSP90 complexed with A143571 and A516383 Deposited 2007-06-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
17–223（207 aa）
Fragment：UNP residues 17-223
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；Protein at 35 mg/ml with a reservoir of 22-30 % (w/v) PEG4000, 0.1 M Tris-HCl PH 8.5, 0.2 M MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.68 Å R-free 0.237 |
| 2QG0 HSP90 complexed with A943037 Deposited 2007-06-28 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
17–223（207 aa）
Chain B
17–223（207 aa）
|
Not recorded | A94 N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；40 mg/ml protein with a reservoir solution of 20-28 %(w/v)PEG 3350, 0.1 M Bis-Tris-Propane PH 6.5, 0.2 M Sodium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.85 Å R-free 0.285 |
| 2QG2 HSP90 complexed with A917985 Deposited 2007-06-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
17–223（207 aa）
|
Not recorded | A91 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；40 mg/ml protein with a reservoir solution of 8-18 %(w/v) PMME 2000, 0.1 M sodium cacodylate PH 6.5, 0.2 M MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.80 Å R-free 0.234 |
| 2UWD Inhibition of the HSP90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole, isoxazole amide analogs Deposited 2007-03-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–235（235 aa）
|
Not recorded | MG MAGNESIUM ION × 4 SO4 SULFATE ION × 2 2GG 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.50
|
Resolution 1.90 Å R-free 0.259 |
| 2VCI 4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer Deposited 2007-09-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–236（236 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-236
|
Not recorded | 2GJ 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.278 |
| 2VCJ 4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer Deposited 2007-09-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–236（236 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-236
|
Not recorded | 2EQ 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.50 Å R-free 0.305 |
| 2WI1 Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone Deposited 2009-05-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 1-236
|
Not recorded | MG MAGNESIUM ION × 1 ZZ2 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.30 Å R-free 0.321 |
| 2WI2 Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone Deposited 2009-05-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 1-236
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 ZZ3 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.09 Å R-free 0.289 |
| 2WI2 Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone Deposited 2009-05-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–236（236 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 1-236
|
Not recorded | ZZ3 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.09 Å R-free 0.289 |
| 2WI3 Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone Deposited 2009-05-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 1-236
|
Not recorded | MG MAGNESIUM ION × 1 ZZ3 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 1.90 Å R-free 0.242 |
| 2WI4 Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone Deposited 2009-05-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 1-236
|
Not recorded | ZZ4 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.40 Å R-free 0.285 |
| 2WI5 Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone Deposited 2009-05-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 1-236
|
Not recorded | ZZ5 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.10 Å R-free 0.302 |
| 2WI6 Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone Deposited 2009-05-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 1-236
|
Not recorded | ZZ6 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.18 Å R-free 0.304 |
| 2WI7 Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone Deposited 2009-05-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 1-236
|
Not recorded | 2KL 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.50 Å R-free 0.281 |
| 2XAB Structure of HSP90 with an inhibitor bound Deposited 2010-03-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：RESIDUES 9-236
|
Not recorded | VHD 4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)-6-(1-METHYLETHYL)BENZENE-1,3-DIOL × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.90 Å R-free 0.236 |
| 2XAB Structure of HSP90 with an inhibitor bound Deposited 2010-03-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–236（228 aa）
Fragment：RESIDUES 9-236
|
Not recorded | VHD 4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)-6-(1-METHYLETHYL)BENZENE-1,3-DIOL × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.90 Å R-free 0.236 |
| 2XDK Structure of HSP90 with small molecule inhibitor bound Deposited 2010-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：RESIDUES 9-236
|
Not recorded | XDK 2-AMINO-4-PYRIDYL-PYRIMIDINE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.97 Å R-free 0.240 |
| 2XDL Structure of HSP90 with small molecule inhibitor bound Deposited 2010-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：RESIDUES 9-236
|
Not recorded | 2DL 2-METHYL-4-DIETHYLAMIDE-PHENOL × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.98 Å R-free 0.252 |
| 2XDS Structure of HSP90 with small molecule inhibitor bound Deposited 2010-05-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：RESIDUES 9-236
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 MT0 1-CHLORO-4-METHYLPHTHALAZINE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.97 Å R-free 0.248 |
| 2XDU Structure of HSP90 with small molecule inhibitor bound Deposited 2010-05-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
14–224（211 aa）
Fragment：RESIDUES 14-224
|
Not recorded | MG MAGNESIUM ION × 1 DMS DIMETHYL SULFOXIDE × 1 LGA PYRIMIDIN-2-AMINE × 1 MT0 1-CHLORO-4-METHYLPHTHALAZINE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.74 Å R-free 0.222 |
| 2XDX Structure of HSP90 with small molecule inhibitor bound Deposited 2010-05-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：RESIDUES 9-236
|
Not recorded | WOE 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.42 Å R-free 0.330 |
| 2XHR Structure of HSP90 with small molecule inhibitor bound Deposited 2010-06-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL DOMAIN (9-236)
|
Not recorded | C0P 4-CHLORO-6-[2,4-DICHLORO-5-(2-MORPHOLIN-4-YLETHOXY)PHENYL]PYRIMIDIN-2-AMINE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.20 Å R-free 0.304 |
| 2XHT Structure of HSP90 with small molecule inhibitor bound Deposited 2010-06-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：RESIDUES 9-236
|
Not recorded | C0Y (3-TERT-BUTYL-4-HYDROXYPHENYL)MORPHOLIN-4-YL-METHANONE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.27 Å R-free 0.297 |
| 2XHX Structure of HSP90 with small molecule inhibitor bound Deposited 2010-06-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL DOMAIN (9-236)
|
Not recorded | T5M 2-TERT-BUTYL-4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)PHENOL × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.80 Å R-free 0.407 |
| 2XJG Structure of HSP90 with small molecule inhibitor bound Deposited 2010-07-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：RESIDUES 9-236
|
Not recorded | XJG 1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-2-YL-PHENYL)METHANONE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.25 Å R-free 0.281 |
| 2XJJ Structure of HSP90 with small molecule inhibitor bound Deposited 2010-07-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：RESIDUES 9-236
|
Not recorded | GOL GLYCEROL × 1 L81 1,3-DIHYDROISOINDOL-2-YL-(6-HYDROXY-3,3-DIMETHYL-1,2-DIHYDROINDOL-5-YL)METHANONE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.90 Å R-free 0.233 |
| 2XJJ Structure of HSP90 with small molecule inhibitor bound Deposited 2010-07-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–236（228 aa）
Fragment：RESIDUES 9-236
|
Not recorded | GOL GLYCEROL × 1 L81 1,3-DIHYDROISOINDOL-2-YL-(6-HYDROXY-3,3-DIMETHYL-1,2-DIHYDROINDOL-5-YL)METHANONE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.90 Å R-free 0.233 |
| 2XJX Structure of HSP90 with small molecule inhibitor bound Deposited 2010-07-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：RESIDUES 9-236
|
Not recorded | XJX Onalespib × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.66 Å R-free 0.208 |
| 2XK2 Structure of HSP90 with small molecule inhibitor bound Deposited 2010-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：RESIDUES 9-236
|
Not recorded | MG MAGNESIUM ION × 1 ADP ADENOSINE-5'-DIPHOSPHATE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.95 Å R-free 0.257 |
| 2YE2 HSP90 inhibitors and drugs from fragment and virtual screening Deposited 2011-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 9-236
|
Not recorded | SO4 SULFATE ION × 2 XQI METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 1.90 Å R-free 0.221 |
| 2YE3 HSP90 inhibitors and drugs from fragment and virtual screening Deposited 2011-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 9-236
|
Not recorded | VXX METHYL VANILLATE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 1.95 Å R-free 0.237 |
| 2YE4 HSP90 inhibitors and drugs from fragment and virtual screening Deposited 2011-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 9-236
|
Not recorded | 2FY 1-(2,4-DIHYDROXY-PHENYL)-PROPAN-1-ONE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.30 Å R-free 0.288 |
| 2YE5 HSP90 inhibitors and drugs from fragment and virtual screening Deposited 2011-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 9-236
|
Not recorded | 2A7 5-METHOXY-BENZENE-1,3-DIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 1.73 Å R-free 0.292 |
| 2YE6 HSP90 inhibitors and drugs from fragment and virtual screening Deposited 2011-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 9-236
|
Not recorded | 2AE 2-AMINO-BENZAMIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.56 Å R-free 0.290 |
| 2YE7 HSP90 inhibitors and drugs from fragment and virtual screening Deposited 2011-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 9-236
|
Not recorded | 2GA 2-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)SULFANYL]-5-METHYLSULFANYL-1,3,4-THIADIAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.20 Å R-free 0.245 |
| 2YE8 HSP90 inhibitors and drugs from fragment and virtual screening Deposited 2011-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 9-236
|
Not recorded | MG MAGNESIUM ION × 2 2D3 METHYL 3-ISOXAZOL-5-YL-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.30 Å R-free 0.283 |
| 2YE9 HSP90 inhibitors and drugs from fragment and virtual screening Deposited 2011-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 1-236
|
Not recorded | 2D4 N-[4-HYDROXY-3-(2-HYDROXYNAPHTHALEN-1-YL)PHENYL]THIOPHENE-2-SULFONAMIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.20 Å R-free 0.289 |
| 2YEA HSP90 inhibitors and drugs from fragment and virtual screening Deposited 2011-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 9-236
|
Not recorded | 2A9 5-(HYDROXYMETHYL)-2-METHOXYPHENOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 1.73 Å R-free 0.300 |
| 2YEB HSP90 inhibitors and drugs from fragment and virtual screening Deposited 2011-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 9-236
|
Not recorded | 2K4 1H-INDAZOL-6-OL × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.40 Å R-free 0.311 |
| 2YEC HSP90 inhibitors and drugs from fragment and virtual screening Deposited 2011-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 9-236
|
Not recorded | SO4 SULFATE ION × 4 XQ0 3-METHYL-1H-INDAZOL-6-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.10 Å R-free 0.282 |
| 2YED HSP90 inhibitors and drugs from fragment and virtual screening Deposited 2011-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 9-236
|
Not recorded | CL CHLORIDE ION × 2 ADE ADENINE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.10 Å R-free 0.258 |
| 2YEE HSP90 inhibitors and drugs from fragment and virtual screening Deposited 2011-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 9-236
|
Not recorded | SO4 SULFATE ION × 4 2EC 9-ETHYL-9H-PURIN-6-YLAMINE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.30 Å R-free 0.307 |
| 2YEF HSP90 inhibitors and drugs from fragment and virtual screening Deposited 2011-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 9-236
|
Not recorded | MG MAGNESIUM ION × 1 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 1.55 Å R-free 0.219 |
| 2YEG HSP90 inhibitors and drugs from fragment and virtual screening Deposited 2011-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 9-236
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.50 Å R-free 0.324 |
| 2YEG HSP90 inhibitors and drugs from fragment and virtual screening Deposited 2011-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–236（228 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 9-236
|
Not recorded | XQG 6-METHYLSULFANYL-9H-PURINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.50 Å R-free 0.324 |
| 2YEH HSP90 inhibitors and drugs from fragment and virtual screening Deposited 2011-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 9-236
|
Not recorded | SO4 SULFATE ION × 1 2KU N-(3-METHOXYPROPYL)-9H-PURIN-6-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.10 Å R-free 0.291 |
| 2YEI HSP90 inhibitors and drugs from fragment and virtual screening Deposited 2011-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 9-236
|
Not recorded | XQK METHYL 5-ISOXAZOL-5-YL-3-METHYL-1H-PYRAZOLE-4-CARBOXYLATE × 1 XQI METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.20 Å R-free 0.390 |
| 2YEJ HSP90 inhibitors and drugs from fragment and virtual screening Deposited 2011-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 9-236
|
Not recorded | MG MAGNESIUM ION × 1 XQK METHYL 5-ISOXAZOL-5-YL-3-METHYL-1H-PYRAZOLE-4-CARBOXYLATE × 1 ZZ3 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.20 Å R-free 0.349 |
| 2YI0 Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors. Deposited 2011-05-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–229（229 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-229
|
Not recorded | YI0 4-CHLORO-6-[5-(4-METHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]BENZENE-1,3-DIOL × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 1.60 Å R-free 0.234 |
| 2YI5 Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors. Deposited 2011-05-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–229（229 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-229
|
Not recorded | YI5 4-CHLORO-6-[5-(3,4-DIMETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]BENZENE-1,3-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 2.50 Å R-free 0.289 |
| 2YI6 Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors. Deposited 2011-05-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–229（229 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-229
|
Not recorded | 6QM 4-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]-6-ETHYLBENZENE-1,3-DIOL × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 1.80 Å R-free 0.238 |
| 2YI7 Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors. Deposited 2011-05-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–229（229 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 1-229
|
Not recorded | BZ8 4-CHLORO-6-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL BENZENE-1,3-DIOL × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 1.40 Å R-free 0.196 |
| 2YJW Tricyclic series of Hsp90 inhibitors Deposited 2011-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
18–223（206 aa）
Fragment：N-DOMAIN, RESIDUES 18-233
|
Not recorded | YJW 4-(5-METHYL-4-PHENYLISOXAZOL-3-YL)BENZENE-1,3-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；NA CITRATE 1.3 M., pH 7.5
|
Resolution 1.61 Å R-free 0.210 |
| 2YJX Tricyclic series of Hsp90 inhibitors Deposited 2011-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
18–223（206 aa）
Fragment：N-DOMAIN, RESIDUES 18-233
|
Not recorded | YJX 1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1-a]isoindol-6(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.5
|
Resolution 1.83 Å R-free 0.199 |
| 2YK2 Tricyclic series of Hsp90 inhibitors Deposited 2011-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
18–223（206 aa）
Fragment：N-DOMAIN, RESIDUES 18-223
|
Not recorded | YJW 4-(5-METHYL-4-PHENYLISOXAZOL-3-YL)BENZENE-1,3-DIOL × 1 YJX 1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1-a]isoindol-6(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.5
|
Resolution 1.74 Å R-free 0.211 |
| 2YK9 Tricyclic series of Hsp90 inhibitors Deposited 2011-05-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
18–223（206 aa）
Fragment：N-DOMAIN, RESIDUES 18-223
|
Not recorded | YK9 4-(1H-IMIDAZO[4,5-C]PYRIDIN-2-YL)FLUOREN-9-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.5
|
Resolution 1.32 Å R-free 0.195 |
| 2YKB Tricyclic series of Hsp90 inhibitors Deposited 2011-05-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
18–223（206 aa）
Fragment：N-DOMAIN, RESIDUES 18-233
|
Not recorded | YKB N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-SUCCINAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.5
|
Resolution 1.93 Å R-free 0.241 |
| 2YKC Tricyclic series of Hsp90 inhibitors Deposited 2011-05-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
18–223（206 aa）
Fragment：N-DOMAIN, RESIDUES 18-233
|
Not recorded | YKC N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL-ISONICOTINAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.5
|
Resolution 1.67 Å R-free 0.210 |
| 2YKE Tricyclic series of Hsp90 inhibitors Deposited 2011-05-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
18–223（206 aa）
Fragment：N-DOMAIN, RESIDUES 18-233
|
Not recorded | YKE N-[(4R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-4H-fluoren-9-yl]quinoline-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.5
|
Resolution 1.43 Å R-free 0.185 |
| 2YKI Tricyclic series of Hsp90 inhibitors Deposited 2011-05-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
18–223（206 aa）
Fragment：N-DOMAIN, RESIDUES 18-233
|
Not recorded | YKI 1-H-PYRROLO[2,3-B]PYRIDINE-4-CARBOXYLIC ACID [4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-AMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.5
|
Resolution 1.67 Å R-free 0.258 |
| 2YKJ Tricyclic series of Hsp90 inhibitors Deposited 2011-05-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
18–223（206 aa）
Fragment：N-DOMAIN, RESIDUES 18-233
|
Not recorded | YKJ 2-AMINO-N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)--9H-FLUOREN-9-YL]-ISONICOTINAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.5
|
Resolution 1.46 Å R-free 0.252 |
| 3B24 Hsp90 alpha N-terminal domain in complex with an aminotriazine fragment molecule Deposited 2011-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | MG MAGNESIUM ION × 1 B2J 4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；27%(w/v) PEG 3350, 0.3M MgCl2, 0.1M Tris-Cl, pH 8.0, vapor diffusion, hanging drop, temperature 277K
|
Resolution 1.70 Å R-free 0.188 |
| 3B24 Hsp90 alpha N-terminal domain in complex with an aminotriazine fragment molecule Deposited 2011-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | B2J 4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；27%(w/v) PEG 3350, 0.3M MgCl2, 0.1M Tris-Cl, pH 8.0, vapor diffusion, hanging drop, temperature 277K
|
Resolution 1.70 Å R-free 0.188 |
| 3B24 Hsp90 alpha N-terminal domain in complex with an aminotriazine fragment molecule Deposited 2011-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | MG MAGNESIUM ION × 2 B2J 4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；27%(w/v) PEG 3350, 0.3M MgCl2, 0.1M Tris-Cl, pH 8.0, vapor diffusion, hanging drop, temperature 277K
|
Resolution 1.70 Å R-free 0.188 |
| 3B24 Hsp90 alpha N-terminal domain in complex with an aminotriazine fragment molecule Deposited 2011-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | B2J 4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；27%(w/v) PEG 3350, 0.3M MgCl2, 0.1M Tris-Cl, pH 8.0, vapor diffusion, hanging drop, temperature 277K
|
Resolution 1.70 Å R-free 0.188 |
| 3B25 Hsp90 alpha N-terminal domain in complex with an inhibitor CH4675194 Deposited 2011-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | B2K 4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；18%(w/v) PEG3350, 0.4M MgCl2, 0.1M Tris-Cl, pH 8.0, vapor diffusion, hanging drop, temperature 277K
|
Resolution 1.75 Å R-free 0.203 |
| 3B25 Hsp90 alpha N-terminal domain in complex with an inhibitor CH4675194 Deposited 2011-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | B2K 4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；18%(w/v) PEG3350, 0.4M MgCl2, 0.1M Tris-Cl, pH 8.0, vapor diffusion, hanging drop, temperature 277K
|
Resolution 1.75 Å R-free 0.203 |
| 3B26 Hsp90 alpha N-terminal domain in complex with an inhibitor Ro1127850 Deposited 2011-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | B2L 4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；24%(w/v) PEG3350, 0.3M MgCl2, 0.1M Tris-Cl, pH 8.0, vapor diffusion, hanging drop, temperature 277K
|
Resolution 2.10 Å R-free 0.205 |
| 3B26 Hsp90 alpha N-terminal domain in complex with an inhibitor Ro1127850 Deposited 2011-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；24%(w/v) PEG3350, 0.3M MgCl2, 0.1M Tris-Cl, pH 8.0, vapor diffusion, hanging drop, temperature 277K
|
Resolution 2.10 Å R-free 0.205 |
| 3B26 Hsp90 alpha N-terminal domain in complex with an inhibitor Ro1127850 Deposited 2011-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | B2L 4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；24%(w/v) PEG3350, 0.3M MgCl2, 0.1M Tris-Cl, pH 8.0, vapor diffusion, hanging drop, temperature 277K
|
Resolution 2.10 Å R-free 0.205 |
| 3B26 Hsp90 alpha N-terminal domain in complex with an inhibitor Ro1127850 Deposited 2011-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；24%(w/v) PEG3350, 0.3M MgCl2, 0.1M Tris-Cl, pH 8.0, vapor diffusion, hanging drop, temperature 277K
|
Resolution 2.10 Å R-free 0.205 |
| 3B27 Hsp90 alpha N-terminal domain in complex with an inhibitor Ro4919127 Deposited 2011-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | B2T 4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；21%(w/v) PEG3350, 0.3M MgCl2, 0.1M Tris-Cl, pH 8.0, vapor diffusion, hanging drop, temperature 277K
|
Resolution 1.50 Å R-free 0.208 |
| 3B28 Hsp90 alpha N-terminal domain in complex with an inhibitor CH5015765 Deposited 2011-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | GOL GLYCEROL × 1 B2X 4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；278 K；22%(w/v) PEG2000 MME, 0.2M MgCl2, 0.1M MES-Na, pH 6.5, vapor diffusion, hanging drop, temperature 278K
|
Resolution 1.35 Å R-free 0.181 |
| 3B28 Hsp90 alpha N-terminal domain in complex with an inhibitor CH5015765 Deposited 2011-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | B2X 4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；278 K；22%(w/v) PEG2000 MME, 0.2M MgCl2, 0.1M MES-Na, pH 6.5, vapor diffusion, hanging drop, temperature 278K
|
Resolution 1.35 Å R-free 0.181 |
| 3B28 Hsp90 alpha N-terminal domain in complex with an inhibitor CH5015765 Deposited 2011-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | GOL GLYCEROL × 2 B2X 4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；278 K；22%(w/v) PEG2000 MME, 0.2M MgCl2, 0.1M MES-Na, pH 6.5, vapor diffusion, hanging drop, temperature 278K
|
Resolution 1.35 Å R-free 0.181 |
| 3B28 Hsp90 alpha N-terminal domain in complex with an inhibitor CH5015765 Deposited 2011-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | B2X 4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；278 K；22%(w/v) PEG2000 MME, 0.2M MgCl2, 0.1M MES-Na, pH 6.5, vapor diffusion, hanging drop, temperature 278K
|
Resolution 1.35 Å R-free 0.181 |
| 3BM9 Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Hsp90 Deposited 2007-12-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–236（227 aa）
Fragment：N-terminal domain, UNP RESIDUES 10-236
|
Not recorded | BXZ 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20% PEG3350, 0.2M MAGNESIUM ACETATE, PH 7.5, TEMPERATURE 277K; FROZEN BY 1-STEP TRANSFER TO
25% GLYCEROL, 15% PEG3350, 0.15M MAGNESIUM ACETATE, VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.60 Å R-free 0.186 |
| 3BMY Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Hsp90 Deposited 2007-12-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–236（227 aa）
Fragment：N-terminal domain, UNP residues 10-236
|
Not recorded | CXZ 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；24% PEG 1500, 20% glycerol, pH 7.5, temperature 277K;
frozen by 1-step transfer to 18% PEG 1500, 40% glycerol;
VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.60 Å R-free 0.196 |
| 3D0B Crystal Structure of Benzamide Tetrahydro-4H-carbazol-4-one bound to Hsp90 Deposited 2008-05-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–232（232 aa）
Fragment：N-Terminal Domain residues 1-232
|
Not recorded | SNX 2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；Crystals were grown in 0.2M MgCl2, 0.1M Bis-Tris pH 6.5, and 20% PEG
3350. Crystals were generated by adding 0.5ul protein to 0.5ul of
reservoir in a sitting drop and incubating at 277K, VAPOR DIFFUSION, SITTING DROP
|
Resolution 1.74 Å R-free 0.228 |
| 3EKO Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone Deposited 2008-09-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–225（217 aa）
Fragment：N-terminal domain: UNP residues 9-225
|
Not recorded | PYU 2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.4；286 K；34 % Ethylene glycol, 0.1 M Phoshpate-citrate pH 4.4, 5 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 1.55 Å R-free 0.206 |
| 3EKO Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone Deposited 2008-09-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–225（217 aa）
Fragment：N-terminal domain: UNP residues 9-225
|
Not recorded | PYU 2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol × 1 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.4；286 K；34 % Ethylene glycol, 0.1 M Phoshpate-citrate pH 4.4, 5 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 1.55 Å R-free 0.206 |
| 3EKO Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone Deposited 2008-09-19 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–225（217 aa）
Fragment：N-terminal domain: UNP residues 9-225
Chain B
9–225（217 aa）
Fragment：N-terminal domain: UNP residues 9-225
|
Not recorded | PYU 2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol × 2 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.4；286 K；34 % Ethylene glycol, 0.1 M Phoshpate-citrate pH 4.4, 5 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 1.55 Å R-free 0.206 |
| 3EKR Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone Deposited 2008-09-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–225（217 aa）
Fragment：N-terminal domain: UNP residues 9-225
|
Not recorded | PY9 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.4；295 K；18 % Ethylene glycol, 0.1 M Phosphate-citrate pH 4.4, 10 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.00 Å R-free 0.223 |
| 3EKR Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone Deposited 2008-09-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–225（217 aa）
Fragment：N-terminal domain: UNP residues 9-225
|
Not recorded | PY9 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol × 1 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.4；295 K；18 % Ethylene glycol, 0.1 M Phosphate-citrate pH 4.4, 10 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.00 Å R-free 0.223 |
| 3EKR Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone Deposited 2008-09-19 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–225（217 aa）
Fragment：N-terminal domain: UNP residues 9-225
Chain B
9–225（217 aa）
Fragment：N-terminal domain: UNP residues 9-225
|
Not recorded | PY9 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol × 2 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.4；295 K；18 % Ethylene glycol, 0.1 M Phosphate-citrate pH 4.4, 10 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.00 Å R-free 0.223 |
| 3FT5 Structure of HSP90 bound with a novel fragment Deposited 2009-01-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | MO8 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；100mM sodium cacodylate pH 6.5, 19-23% PEG2000 monoethylether, 175 -225mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.90 Å R-free 0.264 |
| 3FT8 Structure of HSP90 bound with a noval fragment. Deposited 2009-01-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | MOJ (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；100mM sodium cacodylate pH 6.5, 19-23% PEG2000 monoethylether, 175 -225mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.00 Å R-free 0.298 |
| 3HEK HSP90 N-terminal domain in complex with 1-{4-[(2R)-1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]benzyl}-3,3-difluoropyrrolidinium Deposited 2009-05-08 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–225（217 aa）
Fragment：N-terminal domain (UNP residues 9 to 225)
Chain B
9–225（217 aa）
Fragment：N-terminal domain (UNP residues 9 to 225)
|
Not recorded | BD0 [(2~{R})-2-[4-[[3,3-bis(fluoranyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]-[5-chloranyl-2,4-bis(oxidanyl)phenyl]methanone × 2 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.4；286 K；15 % ethylene glycol, 0.1 M phosphate-citrate, pH 4.4, 20 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 1.95 Å R-free 0.237 |
| 3HHU Human heat-shock protein 90 (HSP90) in complex with {4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-thioxo- 1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid ethyl ester {ZK 2819} Deposited 2009-05-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–224（224 aa）
Fragment：UNP residues 1-224
|
Not recorded | 819 ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；278 K；0.2 M MgCl, 30% PEG4000,0.1M Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
Resolution 1.59 Å R-free 0.225 |
| 3HHU Human heat-shock protein 90 (HSP90) in complex with {4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-thioxo- 1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid ethyl ester {ZK 2819} Deposited 2009-05-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–224（224 aa）
Fragment：UNP residues 1-224
|
Not recorded | 819 ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；278 K；0.2 M MgCl, 30% PEG4000,0.1M Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
Resolution 1.59 Å R-free 0.225 |
| 3HYY Crystal structure of Hsp90 with fragment 37-D04 Deposited 2009-06-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-terminal nucleotide binding domain
|
Not recorded | 37D methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M Magnesium chloride, 0.1M Sodium cacodylate, 19-23% PEG2000 MME, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.90 Å R-free 0.238 |
| 3HYY Crystal structure of Hsp90 with fragment 37-D04 Deposited 2009-06-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-terminal nucleotide binding domain
|
Not recorded | 37D methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M Magnesium chloride, 0.1M Sodium cacodylate, 19-23% PEG2000 MME, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.90 Å R-free 0.238 |
| 3HYZ Crystal structure of Hsp90 with fragment 42-C03 Deposited 2009-06-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | 42C N,N-dimethyl-7H-purin-6-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M Magnesium chloride, 0.1M sodium cacodylate, 19-23% PEG2000 MME, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.30 Å R-free 0.305 |
| 3HYZ Crystal structure of Hsp90 with fragment 42-C03 Deposited 2009-06-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | 42C N,N-dimethyl-7H-purin-6-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M Magnesium chloride, 0.1M sodium cacodylate, 19-23% PEG2000 MME, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.30 Å R-free 0.305 |
| 3HZ1 Crystal structure of Hsp90 with fragments 37-D04 and 42-C03 Deposited 2009-06-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | 42C N,N-dimethyl-7H-purin-6-amine × 2 37D methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M Magnesium chloride, 0.1M sodium cacodylate, 19-23% PEG2000 MME, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.30 Å R-free 0.265 |
| 3HZ1 Crystal structure of Hsp90 with fragments 37-D04 and 42-C03 Deposited 2009-06-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | 42C N,N-dimethyl-7H-purin-6-amine × 1 37D methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M Magnesium chloride, 0.1M sodium cacodylate, 19-23% PEG2000 MME, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.30 Å R-free 0.265 |
| 3HZ5 Crystal structure of Hsp90 with fragment Z064 Deposited 2009-06-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | Z64 N-[4-(5-furan-2-yl-3-methyl-1H-pyrazol-4-yl)butyl]-N-methyl-7H-purin-6-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M Magnesium Chloride, 0.1M Sodium cacodylate, 19-23% PEG2000 MME, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.90 Å R-free 0.254 |
| 3HZ5 Crystal structure of Hsp90 with fragment Z064 Deposited 2009-06-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | Z64 N-[4-(5-furan-2-yl-3-methyl-1H-pyrazol-4-yl)butyl]-N-methyl-7H-purin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M Magnesium Chloride, 0.1M Sodium cacodylate, 19-23% PEG2000 MME, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.90 Å R-free 0.254 |
| 3INW HSP90 N-TERMINAL DOMAIN with pochoxime A Deposited 2009-08-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–236（227 aa）
Fragment：UNP residues 10-236, N-terminal domain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 JZB (5E,9E,11E)-13-chloro-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime] × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；273 K；22-31 % (w/v) PEG 4000, 200 mM Na-Acetate, 100 mM Tris-HCl, pH 7.5-9.0, VAPOR DIFFUSION, HANGING DROP, temperature 273K
|
Resolution 1.95 Å R-free 0.242 |
| 3INX HSP90 N-TERMINAL DOMAIN with pochoxime B Deposited 2009-08-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–236（227 aa）
Fragment：UNP residues 10-236, N-terminal domain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 JZC (5E,9E,11E)-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime] × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；273 K；22-31 % (w/v) PEG 4000, 200 mM Na-Acetate, 100 mM Tris-HCl, pH 7.5-9.0, VAPOR DIFFUSION, HANGING DROP, temperature 273K
|
Resolution 1.75 Å R-free 0.217 |
| 3K97 HSP90 N-terminal domain in complex with 4-chloro-6-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol Deposited 2009-10-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain (UNP residues 9-236)
|
Not recorded | 4CD 4-chloro-6-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；19% PEG 3350, 0.2 M MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.95 Å R-free 0.222 |
| 3K98 HSP90 N-terminal domain in complex with (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide Deposited 2009-10-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–225（217 aa）
Fragment：HSP90 N-terminal domain (UNP residues 9-225)
|
Not recorded | 1RC (1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihydro-1H-isoindole-1-carboxamide × 1 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.2；295 K；16 % ehtylene glycol, 0.1 M phosphate-citrate, pH 4.2, 30 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.40 Å R-free 0.263 |
| 3K98 HSP90 N-terminal domain in complex with (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide Deposited 2009-10-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–225（217 aa）
Fragment：HSP90 N-terminal domain (UNP residues 9-225)
|
Not recorded | 1RC (1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihydro-1H-isoindole-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.2；295 K；16 % ehtylene glycol, 0.1 M phosphate-citrate, pH 4.2, 30 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.40 Å R-free 0.263 |
| 3K98 HSP90 N-terminal domain in complex with (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide Deposited 2009-10-15 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–225（217 aa）
Fragment：HSP90 N-terminal domain (UNP residues 9-225)
Chain B
9–225（217 aa）
Fragment：HSP90 N-terminal domain (UNP residues 9-225)
|
Not recorded | 1RC (1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihydro-1H-isoindole-1-carboxamide × 2 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.2；295 K；16 % ehtylene glycol, 0.1 M phosphate-citrate, pH 4.2, 30 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.40 Å R-free 0.263 |
| 3K98 HSP90 N-terminal domain in complex with (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide Deposited 2009-10-15 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–225（217 aa）
Fragment：HSP90 N-terminal domain (UNP residues 9-225)
Chain B
9–225（217 aa）
Fragment：HSP90 N-terminal domain (UNP residues 9-225)
|
Not recorded | 1RC (1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihydro-1H-isoindole-1-carboxamide × 2 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.2；295 K；16 % ehtylene glycol, 0.1 M phosphate-citrate, pH 4.2, 30 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.40 Å R-free 0.263 |
| 3K99 HSP90 N-terminal domain in complex with 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol Deposited 2009-10-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–225（217 aa）
Fragment：N-terminal domain (UNP residues 9-225)
|
Not recorded | PFT 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.2；295 K；16% ethylene glycol, 0.1 M phosphate-citrate, pH 4.2, 30 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.10 Å R-free 0.245 |
| 3K99 HSP90 N-terminal domain in complex with 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol Deposited 2009-10-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–225（217 aa）
Fragment：N-terminal domain (UNP residues 9-225)
|
Not recorded | PFT 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.2；295 K；16% ethylene glycol, 0.1 M phosphate-citrate, pH 4.2, 30 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.10 Å R-free 0.245 |
| 3K99 HSP90 N-terminal domain in complex with 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol Deposited 2009-10-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
9–225（217 aa）
Fragment：N-terminal domain (UNP residues 9-225)
|
Not recorded | PFT 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.2；295 K；16% ethylene glycol, 0.1 M phosphate-citrate, pH 4.2, 30 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.10 Å R-free 0.245 |
| 3K99 HSP90 N-terminal domain in complex with 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol Deposited 2009-10-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
9–225（217 aa）
Fragment：N-terminal domain (UNP residues 9-225)
|
Not recorded | PFT 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.2；295 K；16% ethylene glycol, 0.1 M phosphate-citrate, pH 4.2, 30 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.10 Å R-free 0.245 |
| 3K99 HSP90 N-terminal domain in complex with 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol Deposited 2009-10-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 5 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
9–225（217 aa）
Fragment：N-terminal domain (UNP residues 9-225)
Chain B
9–225（217 aa）
Fragment：N-terminal domain (UNP residues 9-225)
Chain C
9–225（217 aa）
Fragment：N-terminal domain (UNP residues 9-225)
Chain D
9–225（217 aa）
Fragment：N-terminal domain (UNP residues 9-225)
|
Not recorded | PFT 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.2；295 K；16% ethylene glycol, 0.1 M phosphate-citrate, pH 4.2, 30 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.10 Å R-free 0.245 |
| 3MNR Crystal Structure of Benzamide SNX-1321 bound to Hsp90 Deposited 2010-04-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain P
1–232（232 aa）
Fragment：UNP residues 1-232, N-TERMINAL DOMAIN
|
Not recorded | SD1 2-[(3,4,5-trimethoxyphenyl)amino]-4-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
LIQUID DIFFUSION；pH 6.5；277 K；Crystallized in 0.2M MgCl2, 0.1M Bis-Tris pH 6.5, and 20% PEG 3350 and were cryo-protected by adding 25% Ethylene Glycol to the mother liquor and passing the crystal through the solution immediately before flash freezing it in liquid nitrogen. The drops were setup by hand, adding 0.5ul protein to 0.5ul of reservoir in a sitting drop 192-well corning crystallization plate and incubated at 277K. , LIQUID DIFFUSION
|
Resolution 1.90 Å R-free 0.235 |
| 3OW6 Crystal Structure of HSP90 with N-Aryl-benzimidazolone I Deposited 2010-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
17–223（207 aa）
|
Not recorded | MEX 1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；pH 6.5, VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.80 Å R-free 0.220 |
| 3OWB Crystal Structure of HSP90 with VER-49009 Deposited 2010-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
17–223（207 aa）
|
Not recorded | BSM 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.05 Å R-free 0.200 |
| 3OWD Crystal Structure of HSP90 with N-Aryl-benzimidazolone II Deposited 2010-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
17–223（207 aa）
|
Not recorded | MEY N-{[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]methyl}naphthalene-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M NaCl, 26 % PEG 3350, BTP, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.63 Å R-free 0.199 |
| 3Q6M Crystal Structure of Human MC-HSP90 in C2221 Space Group Deposited 2011-01-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
293–732（440 aa）
Fragment：Middle and C-terminal domain, UNP residues 293-732
Chain B
293–732（440 aa）
Fragment：Middle and C-terminal domain, UNP residues 293-732
Chain C
293–732（440 aa）
Fragment：Middle and C-terminal domain, UNP residues 293-732
|
Not recorded | SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；2.5M ammonium sulfate, 0.1M Tris-sodium citrate, 0.1mM cis-dichloro(ethylenediamine)platinum (II), pH 5.4-5.8, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 3.00 Å R-free 0.252 |
| 3Q6N Crystal Structure of Human MC-HSP90 in P21 space group Deposited 2011-01-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
293–732（440 aa）
Fragment：Middle and C-terminal domain, UNP residues 293-732
Chain B
293–732（440 aa）
Fragment：Middle and C-terminal domain, UNP residues 293-732
Chain C
293–732（440 aa）
Fragment：Middle and C-terminal domain, UNP residues 293-732
Chain D
293–732（440 aa）
Fragment：Middle and C-terminal domain, UNP residues 293-732
Chain E
293–732（440 aa）
Fragment：Middle and C-terminal domain, UNP residues 293-732
Chain F
293–732（440 aa）
Fragment：Middle and C-terminal domain, UNP residues 293-732
|
Not recorded | SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；1.0M ammonium sulfate, 0.04M Tris-sodium citrate, 0.04 mM cisplatin, pH 5.4-5.8, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 3.05 Å R-free 0.259 |
| 3QDD HSP90A N-terminal domain in complex with BIIB021 Deposited 2011-01-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
Fragment：N-terminal domain (UNP residues 1-236)
|
Not recorded | 94M 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；0.1 M sodium cacodylate, 20% PEG2000 MME, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.79 Å R-free 0.209 |
| 3QTF Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity Deposited 2011-02-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–236（227 aa）
Fragment：N-terminal domain (UNP RESIDUES 10-236)
|
Not recorded | 05S (6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；18.4% PEG3350, 0.2M MAGNESIUM NITRATE, PROTEIN @ 13.5 MG/ML, TEMPERATURE 277K; FROZEN BY 1-STEP TRANSFER TO 25% GLYCEROL, 14% PEG3350, 0.15M MAGNESIUM NITRATE, pH 7.5, VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.57 Å R-free 0.204 |
| 3R4M Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide Deposited 2011-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：unp residues 9-236
|
Not recorded | WOE 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.2；286 K；30 % PEG MME 550, 0.1 M CaCl2, 0.1 M cacodylate, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 1.70 Å R-free 0.223 |
| 3R4N Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide Deposited 2011-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–225（217 aa）
Fragment：unp residues 9-225
|
Not recorded | FU5 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；286 K；20 % Ethylene glycol, 0.1 M citrate phosphate, 20 mM TCEP, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 2.00 Å R-free 0.220 |
| 3R4N Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide Deposited 2011-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–225（217 aa）
Fragment：unp residues 9-225
|
Not recorded | FU5 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；286 K；20 % Ethylene glycol, 0.1 M citrate phosphate, 20 mM TCEP, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 2.00 Å R-free 0.220 |
| 3R4N Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide Deposited 2011-03-17 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–225（217 aa）
Fragment：unp residues 9-225
Chain B
9–225（217 aa）
Fragment：unp residues 9-225
|
Not recorded | FU5 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；286 K；20 % Ethylene glycol, 0.1 M citrate phosphate, 20 mM TCEP, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 2.00 Å R-free 0.220 |
| 3R4O Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide Deposited 2011-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–225（217 aa）
Fragment：unp residues 9-225
|
Not recorded | FU3 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；286 K；5 % Ethylene glycol, 0.1 M phosphate-citrate, pH 4.5, 20 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 2.65 Å R-free 0.285 |
| 3R4O Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide Deposited 2011-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–225（217 aa）
Fragment：unp residues 9-225
|
Not recorded | FU3 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；286 K；5 % Ethylene glycol, 0.1 M phosphate-citrate, pH 4.5, 20 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 2.65 Å R-free 0.285 |
| 3R4O Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide Deposited 2011-03-17 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–225（217 aa）
Fragment：unp residues 9-225
Chain B
9–225（217 aa）
Fragment：unp residues 9-225
|
Not recorded | FU3 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；286 K；5 % Ethylene glycol, 0.1 M phosphate-citrate, pH 4.5, 20 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 2.65 Å R-free 0.285 |
| 3R4P Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide Deposited 2011-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–225（217 aa）
Fragment：unp residues 9-225
|
Not recorded | FU7 2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide × 1 PO4 PHOSPHATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.3；286 K；5 % Ethylene glycol, 0.1 M phosphate-citrate, pH 4.3, 20 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 1.70 Å R-free 0.212 |
| 3R4P Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide Deposited 2011-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–225（217 aa）
Fragment：unp residues 9-225
|
Not recorded | FU7 2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.3；286 K；5 % Ethylene glycol, 0.1 M phosphate-citrate, pH 4.3, 20 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 1.70 Å R-free 0.212 |
| 3R4P Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide Deposited 2011-03-17 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–225（217 aa）
Fragment：unp residues 9-225
Chain B
9–225（217 aa）
Fragment：unp residues 9-225
|
Not recorded | FU7 2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide × 2 PO4 PHOSPHATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.3；286 K；5 % Ethylene glycol, 0.1 M phosphate-citrate, pH 4.3, 20 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 1.70 Å R-free 0.212 |
| 3R91 Macrocyclic lactams as potent Hsp90 inhibitors with excellent tumor exposure and extended biomarker activity. Deposited 2011-03-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–236（227 aa）
Fragment：N-terminal domain, UNP RESIDUES 10-236
|
Mutation：Delta 16 | 06H (6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；22% PEG3350, 0.175 M MAGNESIUM NITRATE, pH 7.5, TEMPERATURE 277K; FROZEN BY 1-STEP TRANSFER TO 25% GLYCEROL, 17% PEG3350, 0.13M MAGNESIUM NITRATE, VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.58 Å R-free 0.199 |
| 3R92 Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model. Deposited 2011-03-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–236（227 aa）
Fragment：N-terminal domain, UNP RESIDUES 10-236
|
Not recorded | 06J (3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；25% PEG3000, 0.1 M MES, pH 6.5, TEMPERATURE 277K; FROZEN BY 1-STEP TRANSFER TO 25% GLYCEROL, 19% PEG3000, 0.075M MES, VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.58 Å R-free 0.194 |
| 3RKZ Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor capable of significantly decreasing tumor volume in a mouse xenograft model. Deposited 2011-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
10–236（227 aa）
Fragment：N-terminal domain, UNP RESIDUES 10-236
|
Mutation：Delta 16 | 06T (5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20% PEG3350, 0.200 M MAGNESIUM FORMATE, pH 7.5, TEMPERATURE 277K; FROZEN BY 1-STEP TRANSFER TO 25% GLYCEROL, 15% PEG3350, 0.15M MAGNESIUM FORMATE, VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.57 Å R-free 0.188 |
| 3RLP Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine Deposited 2011-04-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–225（217 aa）
Fragment：ATP binding domain (UNP Residues 9-225)
|
Not recorded | 3RP 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.3；286 K；5% Ethylene glycol, 0.1 M phosphate-citrate, pH 4.3, 20 mM TCEP, 13 C, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 1.70 Å R-free 0.219 |
| 3RLP Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine Deposited 2011-04-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–225（217 aa）
Fragment：ATP binding domain (UNP Residues 9-225)
|
Not recorded | 3RP 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine × 1 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.3；286 K；5% Ethylene glycol, 0.1 M phosphate-citrate, pH 4.3, 20 mM TCEP, 13 C, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 1.70 Å R-free 0.219 |
| 3RLP Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine Deposited 2011-04-20 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–225（217 aa）
Fragment：ATP binding domain (UNP Residues 9-225)
Chain B
9–225（217 aa）
Fragment：ATP binding domain (UNP Residues 9-225)
|
Not recorded | 3RP 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine × 2 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.3；286 K；5% Ethylene glycol, 0.1 M phosphate-citrate, pH 4.3, 20 mM TCEP, 13 C, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 1.70 Å R-free 0.219 |
| 3RLQ Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5- carbonitrile Deposited 2011-04-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–225（217 aa）
Fragment：ATP binding domain (UNP Residues 9-225)
|
Not recorded | 3RQ 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 1 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.3；286 K；30% Ethylene glycol, 0.1 M phosphate-citrate, pH 4.3, 20 mM TCEP, 13 C, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 1.90 Å R-free 0.223 |
| 3RLQ Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5- carbonitrile Deposited 2011-04-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–225（217 aa）
Fragment：ATP binding domain (UNP Residues 9-225)
|
Not recorded | 3RQ 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.3；286 K；30% Ethylene glycol, 0.1 M phosphate-citrate, pH 4.3, 20 mM TCEP, 13 C, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 1.90 Å R-free 0.223 |
| 3RLQ Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5- carbonitrile Deposited 2011-04-20 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–225（217 aa）
Fragment：ATP binding domain (UNP Residues 9-225)
Chain B
9–225（217 aa）
Fragment：ATP binding domain (UNP Residues 9-225)
|
Not recorded | 3RQ 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 2 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.3；286 K；30% Ethylene glycol, 0.1 M phosphate-citrate, pH 4.3, 20 mM TCEP, 13 C, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 1.90 Å R-free 0.223 |
| 3RLR Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile Deposited 2011-04-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–225（217 aa）
Fragment：ATP binding domain (UNP Residues 9-225)
|
Not recorded | 3RR 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 1 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.3；286 K；5% Ethylene glycol, 0.1 M phosphate-citrate, pH 4.3, 20 mM TCEP, 21 C, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 1.70 Å R-free 0.207 |
| 3RLR Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile Deposited 2011-04-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–225（217 aa）
Fragment：ATP binding domain (UNP Residues 9-225)
|
Not recorded | 3RR 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.3；286 K；5% Ethylene glycol, 0.1 M phosphate-citrate, pH 4.3, 20 mM TCEP, 21 C, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 1.70 Å R-free 0.207 |
| 3RLR Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile Deposited 2011-04-20 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–225（217 aa）
Fragment：ATP binding domain (UNP Residues 9-225)
Chain B
9–225（217 aa）
Fragment：ATP binding domain (UNP Residues 9-225)
|
Not recorded | 3RR 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 2 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.3；286 K；5% Ethylene glycol, 0.1 M phosphate-citrate, pH 4.3, 20 mM TCEP, 21 C, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 1.70 Å R-free 0.207 |
| 3T0H Structure insights into mechanisms of ATP hydrolysis and the activation of human Hsp90 Deposited 2011-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP RESIDUES 9-236
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20-25% (w/v) PEG 2000 monomethyl ether, 200mM magnesium chloride, 100mM sodium cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.20 Å R-free 0.171 |
| 3T0H Structure insights into mechanisms of ATP hydrolysis and the activation of human Hsp90 Deposited 2011-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：UNP RESIDUES 9-236
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20-25% (w/v) PEG 2000 monomethyl ether, 200mM magnesium chloride, 100mM sodium cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.20 Å R-free 0.171 |
| 3T0Z Hsp90 N-terminal domain bound to ATP Deposited 2011-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP RESIDUES 9-236
|
Not recorded | ATP ADENOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；15~20% PEG 3350, 5mM magnesium chloride, 500mM ammonium phosphate, 100mM Bis-Tris pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.19 Å R-free 0.258 |
| 3T10 HSP90 N-terminal domain bound to ACP Deposited 2011-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP RESIDUES 9-236
|
Not recorded | ACP PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20~25% (w/v) PEG 2000 monomethyl ether, 200mM magnesium chloride, 100mM sodium cacodylate pH 6.5,, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.24 Å R-free 0.172 |
| 3T1K HSP90 N-terminal domain bound to ANP Deposited 2011-07-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP RESIDUES 9-236
|
Not recorded | ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.50 Å R-free 0.189 |
| 3T1K HSP90 N-terminal domain bound to ANP Deposited 2011-07-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–236（228 aa）
Fragment：UNP RESIDUES 9-236
|
Not recorded | ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.50 Å R-free 0.189 |
| 3T2S HSP90 N-terminal domain bound to AGS Deposited 2011-07-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP RESIDUES 9-236
|
Not recorded | AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；20~25% PEG 4000, 200mM magnesium chloride, 100mM Tris pH 8.5, VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.50 Å R-free 0.226 |
| 3T2S HSP90 N-terminal domain bound to AGS Deposited 2011-07-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–236（228 aa）
Fragment：UNP RESIDUES 9-236
|
Not recorded | AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；20~25% PEG 4000, 200mM magnesium chloride, 100mM Tris pH 8.5, VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.50 Å R-free 0.226 |
| 3TUH Crystal Structure of the N-terminal domain of an HSP90 in the presence of an the inhibitor ganetespib Deposited 2011-09-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–224（209 aa）
Fragment：UNP residues 16-224
|
Not recorded | TUH 5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.80 Å R-free 0.212 |
| 3TUH Crystal Structure of the N-terminal domain of an HSP90 in the presence of an the inhibitor ganetespib Deposited 2011-09-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–224（209 aa）
Fragment：UNP residues 16-224
|
Not recorded | TUH 5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.80 Å R-free 0.212 |
| 3VHA Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor Deposited 2011-08-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 VHA 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；32%(w/v) PEG 3350, 0.3M KCl, 0.1M Na-MES, pH 6.0, vapor diffusion, hanging drop, temperature 277K
|
Resolution 1.39 Å R-free 0.216 |
| 3VHC Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor Deposited 2011-08-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | VHC 4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-18-one × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；33%(w/v) PEG 2000 MME, 0.1M MgCl2, 0.1M Tris-Cl, pH 8.5, vapor diffusion, hanging drop, temperature 277K
|
Resolution 1.41 Å R-free 0.220 |
| 3VHD Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor, CH5164840 Deposited 2011-08-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | VHE 4-amino-18,20-dimethyl-7-thia-3,5,11,15-tetraazatricyclo[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-hexaene-10,16-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；31%(w/v) PEG 5000 MME, 0.2M MgCl2, 5%(v/v) Glycerol, 0.1M Na-MES, pH 6.5, vapor diffusion, hanging drop, temperature 277K
|
Resolution 1.52 Å R-free 0.196 |
| 3VHD Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor, CH5164840 Deposited 2011-08-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–236（228 aa）
Fragment：N-terminal domain
|
Not recorded | VHE 4-amino-18,20-dimethyl-7-thia-3,5,11,15-tetraazatricyclo[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-hexaene-10,16-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；31%(w/v) PEG 5000 MME, 0.2M MgCl2, 5%(v/v) Glycerol, 0.1M Na-MES, pH 6.5, vapor diffusion, hanging drop, temperature 277K
|
Resolution 1.52 Å R-free 0.196 |
| 3WHA Hsp90 alpha N-terminal domain in complex with a tricyclic inhibitor Deposited 2013-08-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP residues 9-236
|
Not recorded | GOL GLYCEROL × 1 WHA 4-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazin-2-yl]sulfanyl}butanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；278 K；22%(w/v) PEG 3350, 0.2M MgCl2, 0.1M Na-MES, pH 6.5, vapor diffusion, sitting drop, temperature 278K
|
Resolution 1.30 Å R-free 0.200 |
| 3WHA Hsp90 alpha N-terminal domain in complex with a tricyclic inhibitor Deposited 2013-08-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
9–236（228 aa）
Fragment：UNP residues 9-236
|
Not recorded | WHA 4-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazin-2-yl]sulfanyl}butanamide × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；278 K；22%(w/v) PEG 3350, 0.2M MgCl2, 0.1M Na-MES, pH 6.5, vapor diffusion, sitting drop, temperature 278K
|
Resolution 1.30 Å R-free 0.200 |
| 3WHA Hsp90 alpha N-terminal domain in complex with a tricyclic inhibitor Deposited 2013-08-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：UNP residues 9-236
|
Not recorded | GOL GLYCEROL × 2 WHA 4-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazin-2-yl]sulfanyl}butanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；278 K；22%(w/v) PEG 3350, 0.2M MgCl2, 0.1M Na-MES, pH 6.5, vapor diffusion, sitting drop, temperature 278K
|
Resolution 1.30 Å R-free 0.200 |
| 3WHA Hsp90 alpha N-terminal domain in complex with a tricyclic inhibitor Deposited 2013-08-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
9–236（228 aa）
Fragment：UNP residues 9-236
|
Not recorded | WHA 4-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazin-2-yl]sulfanyl}butanamide × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；278 K；22%(w/v) PEG 3350, 0.2M MgCl2, 0.1M Na-MES, pH 6.5, vapor diffusion, sitting drop, temperature 278K
|
Resolution 1.30 Å R-free 0.200 |
| 3WQ9 Crystal structure of Hsp90-alpha N-terminal domain in complex with 2-(4-Hydroxy-cyclohexylamino)-4-[5-(4-phenyl-imidazol-1-yl)-isoquinolin-1-yl]-benzamide Deposited 2014-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
Fragment：N-TERMINAL DOMAIN, UNP RESIDUES 1-236
|
Not recorded | YUK 2-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1H-imidazol-1-yl)isoquinolin-1-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；PEG 6000, 200mM NaCl, 50mM Tris pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.80 Å R-free 0.264 |
| 3WQ9 Crystal structure of Hsp90-alpha N-terminal domain in complex with 2-(4-Hydroxy-cyclohexylamino)-4-[5-(4-phenyl-imidazol-1-yl)-isoquinolin-1-yl]-benzamide Deposited 2014-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–236（236 aa）
Fragment：N-TERMINAL DOMAIN, UNP RESIDUES 1-236
|
Not recorded | YUK 2-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1H-imidazol-1-yl)isoquinolin-1-yl]benzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；PEG 6000, 200mM NaCl, 50mM Tris pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.80 Å R-free 0.264 |
| 4AIF AIP TPR domain in complex with human Hsp90 peptide Deposited 2012-02-09 | Different construct Different mutation/modification 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 D
726–732（7 aa）
Fragment：C-TERMINAL PEPTIDE SRMEEVD, RESIDUES 726-732
|
Not recorded | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
1 M AMMONIUM SULFATE, 0.1 M BIS-TRIS PH 5.5, 1% PEG 3350
|
Resolution 2.01 Å R-free 0.236 |
| 4AIF AIP TPR domain in complex with human Hsp90 peptide Deposited 2012-02-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
726–732（7 aa）
Fragment：C-TERMINAL PEPTIDE SRMEEVD, RESIDUES 726-732
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
1 M AMMONIUM SULFATE, 0.1 M BIS-TRIS PH 5.5, 1% PEG 3350
|
Resolution 2.01 Å R-free 0.236 |
| 4AWO Complex of HSP90 ATPase domain with tropane derived inhibitors Deposited 2012-06-05 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：ATPASE DOMAIN, RESIDUES 9-236
Chain B
9–236（228 aa）
Fragment：ATPASE DOMAIN, RESIDUES 9-236
|
Not recorded | 99B 5-[(2R)-butan-2-ylamino]-N-{(3-endo)-8-[5-(cyclopropylcarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-methylbenzene-1,4-dicarboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8；pH 8.0
|
Resolution 1.70 Å R-free 0.251 |
| 4AWP Complex of HSP90 ATPase domain with tropane derived inhibitors Deposited 2012-06-05 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：ATPASE DOMAIN, RESIDUES 9-236
Chain B
9–236（228 aa）
Fragment：ATPASE DOMAIN, RESIDUES 9-236
|
Not recorded | 99A N-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8；pH 8
|
Resolution 1.82 Å R-free 0.246 |
| 4AWQ Complex of HSP90 ATPase domain with tropane derived inhibitors Deposited 2012-06-05 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：ATPASE DOMAIN, RESIDUES 9-236
Chain B
9–236（228 aa）
Fragment：ATPASE DOMAIN, RESIDUES 9-236
|
Not recorded | 592 N-benzyl-6-[(3-endo)-3-{[(3-methoxy-2-methylphenyl)carbonyl]amino}-8-azabicyclo[3.2.1]oct-8-yl]pyridine-3-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8；pH 8.0
|
Resolution 1.60 Å R-free 0.262 |
| 4B7P Structure of HSP90 with NMS-E973 inhibitor bound Deposited 2012-08-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 9-236
|
Not recorded | 9UN 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.70 Å R-free 0.197 |
| 4BQJ structure of HSP90 with an inhibitor bound Deposited 2013-05-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 9-236
|
Not recorded | XKL 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.221 |
| 4CGQ Full length Tah1 bound to HSP90 peptide SRMEEVD Deposited 2013-11-26 | Different construct Different mutation/modification 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 Q
726–732（7 aa）
Fragment：C-TERMINAL PEPTIDE, RESIDUES 726-732
|
Not recorded | CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 2.00 Å R-free 0.210 |
| 4CGU Full length Tah1 bound to yeast PIH1 and HSP90 peptide SRMEEVD Deposited 2013-11-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
726–732（7 aa）
Fragment：C-TERMINAL PEPTIDE, RESIDUES 726-732
|
Not recorded | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 2.11 Å R-free 0.210 |
| 4CGV First TPR of Spaghetti (RPAP3) bound to HSP90 peptide SRMEEVD Deposited 2013-11-26 | Different construct Different mutation/modification 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 F
726–732（7 aa）
Fragment：C-TERMINAL PEPTIDE, RESIDUES 726-732
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 2.54 Å R-free 0.267 |
| 4CGV First TPR of Spaghetti (RPAP3) bound to HSP90 peptide SRMEEVD Deposited 2013-11-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
726–732（7 aa）
Fragment：C-TERMINAL PEPTIDE, RESIDUES 726-732
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 2.54 Å R-free 0.267 |
| 4CGW Second TPR of Spaghetti (RPAP3) bound to HSP90 peptide SRMEEVD Deposited 2013-11-26 | Different construct Different mutation/modification 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 C
726–732（7 aa）
Fragment：C-TERMINAL PEPTIDE, RESIDUES 726-732
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 3.00 Å R-free 0.291 |
| 4CGW Second TPR of Spaghetti (RPAP3) bound to HSP90 peptide SRMEEVD Deposited 2013-11-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
726–732（7 aa）
Fragment：C-TERMINAL PEPTIDE, RESIDUES 726-732
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 3.00 Å R-free 0.291 |
| 4CWF Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor Deposited 2014-04-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 9-236
|
Not recorded | H05 5-propyl[1,2,4]triazolo[1,5-c]quinazolin-2-amine × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.233 |
| 4CWN Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor Deposited 2014-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 9-236
|
Not recorded | 6LV 5-(3,5-dimethoxybenzyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.80 Å R-free 0.228 |
| 4CWO Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor Deposited 2014-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 9-236
|
Not recorded | T62 5-(2-amino-[1,2,4]triazolo[1,5-c]quinazolin-5-ylmethyl)-benzene-1,3-diol × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.31 Å R-free 0.253 |
| 4CWP Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor Deposited 2014-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 9-236
|
Not recorded | TV2 5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.95 Å R-free 0.216 |
| 4CWQ Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor Deposited 2014-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 9-236
|
Not recorded | W2D 2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.240 |
| 4CWR Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor Deposited 2014-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 9-236
|
Not recorded | HAJ 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro[1,2,4]triazolo[1,5-c]quinazolin-2-amine × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.215 |
| 4CWS Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor Deposited 2014-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 9-236
|
Not recorded | G3R 2-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino}ethanol × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.30 Å R-free 0.264 |
| 4CWT Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor Deposited 2014-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL DOMAIN, RESIDUES 9-236
|
Not recorded | IK9 2-{[(2Z)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-2-imino-2,3-dihydro[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino}ethanol × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.90 Å R-free 0.228 |
| 4EEH Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 3-(4-Hydroxy-phenyl)-1H-indazol-6-ol Deposited 2012-03-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL DOMAIN
|
Not recorded | HH6 3-(4-hydroxyphenyl)-1H-indazol-6-ol × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；Na-Cacodylate, 30% PEG8000, 0.2M Ammonium Sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.60 Å R-free 0.212 |
| 4EEH Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 3-(4-Hydroxy-phenyl)-1H-indazol-6-ol Deposited 2012-03-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL DOMAIN
|
Not recorded | HH6 3-(4-hydroxyphenyl)-1H-indazol-6-ol × 2 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；Na-Cacodylate, 30% PEG8000, 0.2M Ammonium Sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.60 Å R-free 0.212 |
| 4EFT Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 3-Cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)-propionitrile Deposited 2012-03-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL DOMAIN
|
Not recorded | EFT (2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；Na-Cacodylate, 30% PEG8000, 0.2M Ammonium Sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.12 Å R-free 0.230 |
| 4EFT Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 3-Cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)-propionitrile Deposited 2012-03-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL DOMAIN
|
Not recorded | EFT (2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanenitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；Na-Cacodylate, 30% PEG8000, 0.2M Ammonium Sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.12 Å R-free 0.230 |
| 4EFU Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid benzyl-methyl-amide Deposited 2012-03-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-TERMINAL DOMAIN
|
Not recorded | EFU N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indazole-5-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；Na-Cacodylate, 30% PEG8000, 0.2M Ammonium Sulfate , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.00 Å R-free 0.223 |
| 4EGH Hsp90-alpha ATPase domain in complex with (4-Hydroxyphenyl)morpholin-4-yl methanone Deposited 2012-03-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain, residues 9-236
|
Not recorded | MG MAGNESIUM ION × 1 0OY (4-hydroxyphenyl)(morpholin-4-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；273 K；0.2M MgCl2, 0.1M HEPES, 20%w/v PEG2000, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 273K
|
Resolution 1.60 Å R-free 0.226 |
| 4EGH Hsp90-alpha ATPase domain in complex with (4-Hydroxyphenyl)morpholin-4-yl methanone Deposited 2012-03-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain, residues 9-236
|
Not recorded | MG MAGNESIUM ION × 2 0OY (4-hydroxyphenyl)(morpholin-4-yl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；273 K；0.2M MgCl2, 0.1M HEPES, 20%w/v PEG2000, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 273K
|
Resolution 1.60 Å R-free 0.226 |
| 4EGI Hsp90-alpha ATPase domain in complex with 2-Amino-4-ethylthio-6-methyl-1,3,5-triazine Deposited 2012-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain, residues 9-236
|
Not recorded | B2J 4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；273 K；0.2M MgCl2, 0.1M HEPE, 20%w/v PEG2000, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 273K
|
Resolution 1.79 Å R-free 0.236 |
| 4EGK Human Hsp90-alpha ATPase domain bound to Radicicol Deposited 2012-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain, residues 9-236
|
Not recorded | RDC RADICICOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；273 K；0.2M MgCl2, 0.1M HEPES, 20%w/v PEG2000, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 273K
|
Resolution 1.69 Å R-free 0.243 |
| 4FCP Targetting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo [2,3-d] pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization Deposited 2012-05-25 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–236（236 aa）
Chain B
1–236（236 aa）
|
Not recorded | 42C N,N-dimethyl-7H-purin-6-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；25% PEG MME 2000, 0.1M NA CACODYLATE 6.5, 0.2M MGCL2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.292 |
| 4FCP Targetting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo [2,3-d] pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization Deposited 2012-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–236（236 aa）
|
Not recorded | 42C N,N-dimethyl-7H-purin-6-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；25% PEG MME 2000, 0.1M NA CACODYLATE 6.5, 0.2M MGCL2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.292 |
| 4FCP Targetting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo [2,3-d] pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization Deposited 2012-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–236（236 aa）
|
Not recorded | 42C N,N-dimethyl-7H-purin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；25% PEG MME 2000, 0.1M NA CACODYLATE 6.5, 0.2M MGCL2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.292 |
| 4FCQ Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization Deposited 2012-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
Fragment：UNP Residues 1-236
|
Not recorded | 2N6 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；25% PEG MME 2000, 0.1M Na Cacodylate, PH6.5, 0.2M MGCl2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.15 Å R-free 0.247 |
| 4FCQ Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization Deposited 2012-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–236（236 aa）
Fragment：UNP Residues 1-236
|
Not recorded | 2N6 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；25% PEG MME 2000, 0.1M Na Cacodylate, PH6.5, 0.2M MGCl2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.15 Å R-free 0.247 |
| 4FCR Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization Deposited 2012-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | 0TM 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；25% PEG MME 2000, 0.1M Na Cacodylate, PH6.5, 0.2M MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.70 Å R-free 0.243 |
| 4FCR Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization Deposited 2012-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–236（236 aa）
|
Not recorded | 0TM 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；25% PEG MME 2000, 0.1M Na Cacodylate, PH6.5, 0.2M MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.70 Å R-free 0.243 |
| 4HY6 Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ1 Deposited 2012-11-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-Terminal domain, UNP residues 9-236
|
Not recorded | FJ1 6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.65 Å R-free 0.216 |
| 4JQL Synthesis of Benzoquinone-Ansamycin-Inspired Macrocyclic Lactams from Shikimic Acid Deposited 2013-03-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | VJ6 valerjesomycin × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；277 K；0.1 M Tris HCl, 0.2 M MgCl2, 30% PEG4000, pH 8.5, VAPOR DIFFUSION, temperature 277K
|
Resolution 1.72 Å R-free 0.196 |
| 4L8Z Crystal structure of Human Hsp90 with RL1 Deposited 2013-06-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP residues 9-236
|
Not recorded | RL1 [5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](3,4-dihydroisoquinolin-2(1H)-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；25%(w/v) PEG 2000 monomethyl ether, 200mM magnesium chloride, 100mM sodium cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.70 Å R-free 0.218 |
| 4L90 Crystal structure of Human Hsp90 with RL3 Deposited 2013-06-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP residues 9-236
|
Not recorded | RL3 [5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](4-methylpiperazin-1-yl)methanone × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.219 |
| 4L91 Crystal structure of Human Hsp90 with X29 Deposited 2013-06-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP residues 9-236
|
Not recorded | X29 4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；25%(w/v) PEG 2000 monomethyl ether, 200mM magnesium chloride, 100mM sodium cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.75 Å R-free 0.211 |
| 4L93 Crystal structure of Human Hsp90 with S36 Deposited 2013-06-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：UNP residues 9-236
|
Not recorded | S36 3,4-dihydroisoquinolin-2(1H)-yl[2,4-dihydroxy-5-(propan-2-yl)phenyl]methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20%-25%(w/v) PEG 2000 monomethyl ether, 200mM magnesium chloride, 100mM sodium cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.84 Å R-free 0.260 |
| 4L93 Crystal structure of Human Hsp90 with S36 Deposited 2013-06-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
9–236（228 aa）
Fragment：UNP residues 9-236
|
Not recorded | S36 3,4-dihydroisoquinolin-2(1H)-yl[2,4-dihydroxy-5-(propan-2-yl)phenyl]methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20%-25%(w/v) PEG 2000 monomethyl ether, 200mM magnesium chloride, 100mM sodium cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.84 Å R-free 0.260 |
| 4L94 Crystal structure of Human Hsp90 with S46 Deposited 2013-06-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP residues 9-236
|
Not recorded | S46 (4-hydroxyphenyl)(4-methylpiperazin-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20%-25%(w/v) PEG 2000 monomethyl ether, 200mM magnesium chloride, 100mM sodium cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.65 Å R-free 0.213 |
| 4L94 Crystal structure of Human Hsp90 with S46 Deposited 2013-06-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
Fragment：UNP residues 9-236
|
Not recorded | S46 (4-hydroxyphenyl)(4-methylpiperazin-1-yl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20%-25%(w/v) PEG 2000 monomethyl ether, 200mM magnesium chloride, 100mM sodium cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.65 Å R-free 0.213 |
| 4LWE Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ2 Deposited 2013-07-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
17–224（208 aa）
Fragment：UNP RESIDUES 17-224
|
Not recorded | FJ2 N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.1M Sodium cacodylate 6.5, 0.2M Mgcl2, 20-25% PEG2000 MME, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.50 Å R-free 0.195 |
| 4LWF Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ3 Deposited 2013-07-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
17–224（208 aa）
Fragment：UNP RESIDUES 17-224
|
Not recorded | FJ3 4-(5-amino-1,2-oxazol-3-yl)-6-(propan-2-yl)benzene-1,3-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20-25% (w/v) PEG 2000 monomethyl ether, 200mM magnesium chloride, 100mM sodium cacodylate pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.75 Å R-free 0.209 |
| 4LWG Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ4 Deposited 2013-07-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
17–224（208 aa）
Fragment：UNP RESIDUES 17-224
|
Not recorded | FJ4 1-(5-chloro-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20-25% (w/v) PEG 2000 monomethyl ether, 200mM magnesium chloride, 100mM sodium cacodylate pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.60 Å R-free 0.210 |
| 4LWH Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ5 Deposited 2013-07-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–224（209 aa）
Fragment：UNP RESIDUES 16-224
|
Not recorded | FJ5 N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl}cyclopropanecarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20-25% (w/v) PEG 2000 monomethyl ether, 200mM magnesium chloride, 100mM sodium cacodylate pH 6.5,, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.70 Å R-free 0.204 |
| 4LWI Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ6 Deposited 2013-07-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
17–224（208 aa）
Fragment：UNP RESIDUES 17-224
|
Not recorded | FJ6 N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.70 Å R-free 0.213 |
| 4NH7 Correlation between chemotype-dependent binding conformations of HSP90 alpha/beta and isoform selectivity Deposited 2013-11-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
131–358（228 aa）
Fragment：UNP residues 9-236
|
Not recorded | E0G 4-[6,6-dimethyl-4-oxidanylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxidanylcyclohexyl)amino]benzamide × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20-25% PEGMME 2000, 100mM cacodylate pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.00 Å R-free 0.243 |
| 4NH7 Correlation between chemotype-dependent binding conformations of HSP90 alpha/beta and isoform selectivity Deposited 2013-11-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
131–358（228 aa）
Fragment：UNP residues 9-236
|
Not recorded | E0G 4-[6,6-dimethyl-4-oxidanylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxidanylcyclohexyl)amino]benzamide × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20-25% PEGMME 2000, 100mM cacodylate pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.00 Å R-free 0.243 |
| 4NH8 Correlation between chemotype-dependent binding conformations of HSP90 alpha/beta and isoform selectivity Deposited 2013-11-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP residues 9-236
|
Not recorded | 2LC 2-fluoro-6-[(3S)-tetrahydrofuran-3-ylamino]-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20-25% PEGMME2K, 100mM MgCl2, 100mM cacodylate pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.65 Å R-free 0.187 |
| 4O04 Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease Deposited 2013-12-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP residues 9-236
|
Not recorded | 2Q8 4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbolin-9-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20-25%PEGMME2K, 0.2M MgCl2,0.1M cacodylate pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.82 Å R-free 0.205 |
| 4O05 Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease Deposited 2013-12-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP residues 9-236
|
Not recorded | 2Q9 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20-25$PEGMME2K, 100mM cacodylate pH 6.5, 200mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.79 Å R-free 0.215 |
| 4O07 Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease Deposited 2013-12-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP residues 9-236
|
Not recorded | FGH 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20-25%PEGMME2K, 100mM cacodylate pH 6.5, 200mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.86 Å R-free 0.209 |
| 4O09 Identification of novel HSP90 / isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington s disease Deposited 2013-12-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP residues 9-236
|
Not recorded | 2R6 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20-25%PEGMME2K, 100mM cacodylate 6.5, 200mM magnesium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.96 Å R-free 0.228 |
| 4O0B Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease Deposited 2013-12-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP residues 9-236
|
Not recorded | 2QA 8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20-25%PEGMME2K, 100mM cacodylate pH 6.5, 200mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.93 Å R-free 0.218 |
| 4R3M Crystal structure of Human Hsp90 with JR9 Deposited 2014-08-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–224（209 aa）
Fragment：UNP RESIDUES 16-223
|
Not recorded | JR9 N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.80 Å R-free 0.234 |
| 4U93 Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990 Deposited 2014-08-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
Fragment：ATP-binding domain, UNP residues 1-236
|
Not recorded | 990 (7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；Protein is used at 10mg/ml. Crystallant is: 10-20% (w/v) PEG2K MME, 50-200 mM magnesium chloride, 100 mM sodium cacodylate Equal ratio of protein to crystallant use for drops
|
Resolution 1.55 Å R-free 0.213 |
| 4W7T Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990 Deposited 2014-08-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
123–358（236 aa）
|
Not recorded | 3JC (7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；Protein is used at 12mg/ml crystallant is: 20% (w/v) PEG2K MME, 200 mM magnesium chloride, 100 mM sodium cacodylate Apo crystals are grown with equal volumes of protein to crystallant. Compound is dissolved to 200mM in equal volumes of EtOH:PEG400:DMI, then diluted into crystallant for a working stock of 4mM. 1ul of compound working stock is added to a drop containing Apo Hsp90 crystals. Soak for 3 days.
|
Resolution 1.80 Å R-free 0.210 |
| 4XIP Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors Deposited 2015-01-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
131–358（228 aa）
Fragment：residues 131-358
|
Not recorded | 40W 4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20-25% PEGMME2K, 100MM MGCL2, 100mM cacodylate buffer pH 6.5
|
Resolution 1.70 Å R-free 0.214 |
| 4XIP Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors Deposited 2015-01-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
131–358（228 aa）
Fragment：residues 131-358
|
Not recorded | 40W 4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20-25% PEGMME2K, 100MM MGCL2, 100mM cacodylate buffer pH 6.5
|
Resolution 1.70 Å R-free 0.214 |
| 4XIQ Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors Deposited 2015-01-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
131–358（228 aa）
Fragment：residues 131-358
|
Not recorded | 40Y 8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20-25% PEGMME2K, 100MM MGCL2, 100MM
CACODYLATE PH 6.5
|
Resolution 1.84 Å R-free 0.206 |
| 4XIQ Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors Deposited 2015-01-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
131–358（228 aa）
Fragment：residues 131-358
|
Not recorded | 40Y 8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide × 2 GOL GLYCEROL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20-25% PEGMME2K, 100MM MGCL2, 100MM
CACODYLATE PH 6.5
|
Resolution 1.84 Å R-free 0.206 |
| 4XIR Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors Deposited 2015-01-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
131–358（228 aa）
Fragment：residues 131-358
|
Not recorded | 40X (6S)-2-chloro-8,11,11-trimethyl-9-oxo-6-propyl-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20-25% PEGMME2K, 100MM MGCL2, 100MM
REMARK 280 CACODYLATE PH 6.5
|
Resolution 1.70 Å R-free 0.221 |
| 4XIT Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors Deposited 2015-01-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
131–358（228 aa）
Fragment：residues 131-358
|
Not recorded | 40Z 2-chloro-5-(furan-2-ylmethyl)-8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydro-5H-indolo[1,2-a][1,5]benzodiazepine-3-carboxamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；20-25% PEGMME2K, 100MM MGCL2, 100MM
REMARK 280 CACODYLATE PH 6.5
|
Resolution 1.86 Å R-free 0.223 |
| 4YKQ Heat Shock Protein 90 Bound to CS301 Deposited 2015-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–236（235 aa）
Fragment：UNP residues 2-236
|
Not recorded | 4EO 1-(5-ethyl-2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；26% Peg 4000, 0.2 M MgCl2, 0.1 M Tris pH 8.0, cryo conditions: 35% Peg 4000, 10% glycerol
|
Resolution 1.91 Å R-free 0.201 |
| 4YKR Heat Shock Protein 90 Bound to CS302 Deposited 2015-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–236（235 aa）
Fragment：UNP residues 2-236
|
Not recorded | 4EP 1-(2,4-dihydroxy-5-propylphenyl)-1,3-dihydro-2H-benzimidazol-2-one × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；26% Peg 4000, 0.2 M MgCl2, 0.1 M Tris pH 8.0, Cryo Conditions: 35% Peg 4000, 10% glycerol
|
Resolution 1.61 Å R-free 0.195 |
| 4YKT Heat Shock Protein 90 Bound to CS307 Deposited 2015-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–236（235 aa）
Fragment：UNP residues 2-236
|
Not recorded | 4EQ 1-(5-chloro-2,4-dihydroxyphenyl)-5-({[dihydroxy(pyridin-3-yl)-lambda~4~-sulfanyl]amino}methyl)-1,3-dihydro-2H-benzimidazol-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；26% Peg 4000, 0.2 M MgCl2, 0.1 M Tris pH 8.0, Cryo Conditions: 35% Peg 4000, 10% glycerol
|
Resolution 1.85 Å R-free 0.214 |
| 4YKU Heat Shock Protein 90 Bound to CS311 Deposited 2015-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–236（235 aa）
Fragment：UNP residues 2-236
|
Not recorded | 4ER 6-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；26% Peg 4000, 0.2 M MgCl2, 0.1 M Tris pH 8.0, Cryo Conditions: 35% Peg 4000, 10% glycerol
|
Resolution 1.70 Å R-free 0.196 |
| 4YKW Heat Shock Protein 90 Bound to CS312 Deposited 2015-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–236（235 aa）
Fragment：UNP residues 2-236
|
Not recorded | 4ES 4-(2-chloro-4-nitrophenyl)-6-methylpyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；20% Peg 1000, 0.1 M Tris pH 7.0, Cryo Conditions: 35% Peg 4000, 10% glycerol
|
Resolution 1.85 Å R-free 0.229 |
| 4YKW Heat Shock Protein 90 Bound to CS312 Deposited 2015-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–236（235 aa）
Fragment：UNP residues 2-236
|
Not recorded | 4ES 4-(2-chloro-4-nitrophenyl)-6-methylpyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；20% Peg 1000, 0.1 M Tris pH 7.0, Cryo Conditions: 35% Peg 4000, 10% glycerol
|
Resolution 1.85 Å R-free 0.229 |
| 4YKX Heat Shock Protein 90 Bound to CS318 Deposited 2015-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–236（235 aa）
Fragment：UNP residues 2-236
|
Not recorded | 4ET (5-chloro-2-hydroxyphenyl)(4-hydroxyphenyl)methanone × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；26% Peg 4000, 0.2 M MgCl2, 0.1 M Tris pH 8.0, Cryo Conditions: 35% Peg 4000, 10% glycerol
|
Resolution 1.80 Å R-free 0.189 |
| 4YKY Heat Shock Protein 90 Bound to CS319 Deposited 2015-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–236（235 aa）
Fragment：UNP residues 2-236
|
Not recorded | 4EU (2,4-dihydroxyphenyl)(4-hydroxyphenyl)methanone × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；26% Peg 4000, 0.2 M MgCl2, 0.1 M Tris pH 8.0, Cryo conditions: 35% Peg 4000, 10% glycerol
|
Resolution 1.78 Å R-free 0.188 |
| 4YKZ Heat Shock Protein 90 Bound to CS320 Deposited 2015-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–236（235 aa）
Fragment：UNP residues 2-236
|
Not recorded | 4EV (2,4-dihydroxyphenyl)(3-hydroxyphenyl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；26% Peg 4000, 0.2 M MgCl2, 0.1 M Tris pH 8.0, Cryo conditions: 35% Peg 4000, 10% glycerol
|
Resolution 1.85 Å R-free 0.206 |
| 5CF0 Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ6 Deposited 2015-07-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：N-terminal domain, UNP residues 9-236
|
Not recorded | FJS N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；100 mM Tris-HCl, 20% PEG 4000, 200 mM MgCl2
|
Resolution 1.80 Å R-free 0.222 |
| 5FNC Dynamic Undocking and the Quasi-Bound State as tools for Drug Design Deposited 2015-11-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–236（236 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 1-236
|
Not recorded | IEE 6-CHLORO-4-N-[(4-METHYLPHENYL)METHYL]PYRIMIDINE- 2,4-DIAMINE × 2 SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.20 Å R-free 0.240 |
| 5FND Dynamic Undocking and the Quasi-Bound State as tools for Drug Design Deposited 2015-11-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–236（236 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 1-236
|
Not recorded | IQ5 N-(2-AZANYL-6-METHYL-1,3-BENZOTHIAZOL-5-YL)ETHANAMIDE × 2 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.00 Å R-free 0.308 |
| 5FNF Dynamic Undocking and the Quasi-Bound State as tools for Drug Design Deposited 2015-11-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
Fragment：N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 1-236
|
Not recorded | SO4 SULFATE ION × 2 TQL 4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.10 Å R-free 0.276 |
| 5GGZ Crystal structure of novel inhibitor bound with Hsp90 Deposited 2016-06-16 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
16–225（210 aa）
Fragment：UNP residues 16-225
Chain D
16–225（210 aa）
Fragment：UNP residues 16-225
|
Not recorded | 6TN [2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-(2-ethoxy-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.1 M Tris, 0.2 M MgCl2, 26% Peg 4000
|
Resolution 2.02 Å R-free 0.265 |
| 5GGZ Crystal structure of novel inhibitor bound with Hsp90 Deposited 2016-06-16 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
16–225（210 aa）
Fragment：UNP residues 16-225
Chain C
16–225（210 aa）
Fragment：UNP residues 16-225
|
Not recorded | 6TN [2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-(2-ethoxy-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.1 M Tris, 0.2 M MgCl2, 26% Peg 4000
|
Resolution 2.02 Å R-free 0.265 |
| 5J20 HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide Deposited 2016-03-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
139–345（207 aa）
|
Not recorded | 6FJ 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277.15 K；0.2 M sodium fluoride
0.1 M Bis Tris propane
20 % w/v PEG 3350
|
Resolution 1.76 Å R-free 0.221 |
| 5J27 HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propyl-benzenesulfonamide Deposited 2016-03-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
138–346（209 aa）
|
Not recorded | 6FF 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277.15 K；0.2 M sodium fluoride
0.1 M Bis Tris propane
20 % w/v PEG 3350
|
Resolution 1.70 Å R-free 0.217 |
| 5J2V Crystal Structure of Hsp90-alpha Apo N-domain Deposited 2016-03-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
139–345（207 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.2 M sodium fluoride, 0.1 M Bis Tris propane, 20 % w/v PEG 3350
|
Resolution 1.59 Å R-free 0.203 |
| 5J2X Crystal Structure of Hsp90-alpha N-domain in complex with 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one Deposited 2016-03-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
139–346（208 aa）
|
Not recorded | 6DL 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.2 M sodium fluoride, 0.1 M Bis Tris propane pH 8.5, 20 % w/v PEG 3350
|
Resolution 1.22 Å R-free 0.206 |
| 5J64 Crystal Structure of Hsp90-alpha N-domain in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one Deposited 2016-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
|
Not recorded | 6G7 5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277.15 K；0.2 M sodium fluoride, 0.1 M Bis Tris propane, 20 % w/v PEG 3350
|
Resolution 1.38 Å R-free 0.200 |
| 5J6L Crystal Structure of Hsp90-alpha N-domain in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide Deposited 2016-04-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
|
Not recorded | 6GC N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.2 M sodium fluoride
0.1 M Bis Tris propane
pH 8.5
20 % w/v PEG 3350
|
Resolution 1.75 Å R-free 0.226 |
| 5J6M Crystal Structure of Hsp90-alpha N-domain L107 mutant in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide Deposited 2016-04-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–234（226 aa）
|
Not recorded | 6FJ 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.2 M sodium fluoride
0.1 M Bis Tris propane
pH 8.5
20 % w/v PEG 3350
|
Resolution 1.64 Å R-free 0.225 |
| 5J6N Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propyl-benzenesulfonamide Deposited 2016-04-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–234（226 aa）
|
Not recorded | 6FF 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.2 M sodium fluoride
0.1 M Bis Tris propane
pH 8.5
20 % w/v PEG 3350
|
Resolution 1.90 Å R-free 0.236 |
| 5J80 Crystal Structure of Apo Hsp90-alpha N-domain L107A mutant Deposited 2016-04-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–233（225 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.2 M sodium fluoride, 0.1 M Bis Tris propane, pH 8.5, 20 % w/v PEG 3350
|
Resolution 1.17 Å R-free 0.191 |
| 5J82 Crystal Structure of Hsp90-alpha N-domain in complex 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-isopropyl-N-methyl-benzenesulfonamide Deposited 2016-04-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–233（225 aa）
|
Not recorded | 6GV 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-(propan-2-yl)benzene-1-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.2 M sodium fluoride, 0.1 M Bis Tris propane, pH 8.5, 20 % w/v PEG 3350
|
Resolution 2.17 Å R-free 0.276 |
| 5J86 Crystal Structure of Hsp90-alpha N-domain in complex with 2,4-Dihydroxy-N-methyl-5-(5-oxo-4-o-tolyl-4,5-dihydro-1H-[1,2,4]triazol-3-yl)-N-thiophen-2-ylmethyl-benzamide Deposited 2016-04-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–233（225 aa）
|
Not recorded | 6GW 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl]benzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.2 M sodium fluoride, 0.1 M Bis Tris propane, pH 8.5, 20 % w/v PEG 3350
|
Resolution 1.87 Å R-free 0.229 |
| 5J8M Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one Deposited 2016-04-08 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
131–355（225 aa）
Chain B
131–355（225 aa）
|
Not recorded | 6DL 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.2 M sodium fluoride
0.1 M Bis Tris propane
pH 8.5
20 % w/v PEG 3350
|
Resolution 1.90 Å R-free 0.213 |
| 5J8U Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one Deposited 2016-04-08 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
131–355（225 aa）
Chain B
131–355（225 aa）
|
Not recorded | 6DL 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.2 M sodium fluoride
0.1 M Bis Tris propane
pH 8.5
20 % w/v PEG 3350
|
Resolution 1.75 Å R-free 0.247 |
| 5J9X HSP90 in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide Deposited 2016-04-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
131–355（225 aa）
|
Not recorded | 6GC N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.2 M sodium fluoride
0.1 M Bis Tris propane
pH 8.5
20 % w/v PEG 3350
|
Resolution 1.80 Å R-free 0.234 |
| 5LNY HSP90 WITH indazole derivative Deposited 2016-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
131–358（228 aa）
|
Not recorded | 70K 6-Hydroxy-3-(piperidine-1-carbonyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；30% PEG 4000, 0.1 M Tris HCl pH 8.5, 0.2 M Magnesium Chloride
|
Resolution 1.88 Å R-free 0.226 |
| 5LNZ HSP90 WITH indazole derivative Deposited 2016-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
131–358（228 aa）
|
Not recorded | 70Z ~{N}3-butyl-~{N}3,~{N}5-dimethyl-~{N}5-(4-morpholin-4-ylphenyl)-6-oxidanyl-2~{H}-indazole-3,5-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；28% PEG 400, 0.1 M Na Hepes pH 7.5, 0.2 M Calcium Chloride
|
Resolution 1.54 Å R-free 0.198 |
| 5LO0 HSP90 WITH indazole derivative Deposited 2016-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | 70N [2-azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；100 mM BisTris pH 6.5, 250 mM NaF, 21-26% PEG3350
|
Resolution 2.30 Å R-free 0.227 |
| 5LO1 HSP90 WITH indazole derivative Deposited 2016-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
131–358（228 aa）
|
Not recorded | 70L 1-[2-Amino-4-(1,3-dihydro-isoindole-2-carbonyl)-quinazolin-6-yl]-cyclobutanecarboxylic acid ethylamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；Bis-Tris Propan, pH 6.5
22% PEG 3350
0,2M NaF
|
Resolution 2.70 Å R-free 0.246 |
| 5LO5 HSP90 WITH indole derivative Deposited 2016-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：ATPASE DOMAIN (8-236)
|
Not recorded | 70M 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；0.1 M Bis Tris pH 5.5, 0.2 M Ammonium actetate, 25 % PEG 3350
|
Resolution 1.44 Å R-free 0.203 |
| 5LO6 HSP90 WITH indazole derivative Deposited 2016-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：ATPASE DOMAIN (8-236)
|
Not recorded | 70O 3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；Bis-Tris Propan, pH 6.5, 22% PEG 3350, 0.2M NaF
|
Resolution 2.40 Å R-free 0.217 |
| 5LQ9 CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH SAR200323. Deposited 2016-08-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
18–223（206 aa）
|
Not recorded | 72K 4-(3-methyl-4-quinolin-3-yl-indazol-1-yl)-2-[(4-oxidanylcyclohexyl)amino]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；1.0 to 1.4M Sodium Citrate
|
Resolution 1.90 Å R-free 0.236 |
| 5LR1 CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003498614A. Deposited 2016-08-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
18–223（206 aa）
|
Not recorded | 72Y 4-chloranyl-7-[(4-chloranyl-3,5-dimethyl-pyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；1.0 to 1.4 M Sodium Citrate
|
Resolution 1.44 Å R-free 0.220 |
| 5LR7 CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH SAR567530 Deposited 2016-08-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
138–345（208 aa）
|
Not recorded | 73J ~{N}-[(9~{R})-4-(5-fluoranyl-1~{H}-benzimidazol-2-yl)-9~{H}-fluoren-9-yl]-1~{H}-pyrrolo[2,3-b]pyridine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；1.0 - 1.4M Sodium Citrate
|
Resolution 1.86 Å R-free 0.201 |
| 5LRL CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003492875 Deposited 2016-08-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
138–345（208 aa）
|
Not recorded | 73S 2-azanyl-5-chloranyl-~{N}-[(9~{R})-4-(1~{H}-imidazo[4,5-c]pyridin-2-yl)-9~{H}-fluoren-9-yl]pyrimidine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；1.0 - 1.4M Sodium Citrate
|
Resolution 1.33 Å R-free 0.189 |
| 5LRZ CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003643501 Deposited 2016-08-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
140–345（206 aa）
|
Not recorded | 73Y 6-bromanyl-~{N}-[(9~{R})-4-quinolin-3-yl-9~{H}-fluoren-9-yl]-3~{H}-imidazo[4,5-b]pyridine-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；1.0 to 1.4 M Sodium Citrate
|
Resolution 2.00 Å R-free 0.249 |
| 5LS1 CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH SAR166475 Deposited 2016-08-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
140–345（206 aa）
|
Not recorded | 73Z 2-[(4-oxidanylidenecyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；1.0-1.4M Sodium Citrate
|
Resolution 1.85 Å R-free 0.213 |
| 5M4E Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase Deposited 2016-10-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
131–358（228 aa）
|
Not recorded | 7F9 ~{N}-[2-(ethylamino)-2-oxidanylidene-ethyl]-~{N}-(4-methoxyphenyl)-2,4-bis(oxidanyl)benzamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；277 K；0.1 M Na Cacodylate pH 6.5
25% PEG 2K MME
0.2 M MgCl2
|
Resolution 1.90 Å R-free 0.218 |
| 5M4H Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase Deposited 2016-10-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | 7FX [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.1M Na Cacodylate pH 6.5
25% PEG 2K MME
0.2M MgCl2
|
Resolution 2.00 Å R-free 0.317 |
| 5NYH Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative Deposited 2017-05-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
131–358（228 aa）
|
Not recorded | 9EK ~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；0.2 M sodium fluoride, 0.1 M Bis Tris propane, pH 8.5, 20 % w/v PEG 3350
|
Resolution 1.65 Å R-free 0.226 |
| 5NYI Crystal Structure of Hsp90-alpha N-Domain in complex with Resorcinol derivative Deposited 2017-05-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–235（227 aa）
Fragment：ATPASE DOMAIN (8-236)
|
Not recorded | 2EQ 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100 mM Bis-Tris buffer pH 8.5, 20% PEG 3,350, 200 mM NaF
|
Resolution 1.44 Å R-free 0.200 |
| 5OCI Human Heat Shock Protein 90 bound to 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide Deposited 2017-07-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | 9R8 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；Na-Cacodylate, pH 6.5
28% PEG8000
0,2 M NH4-Sulfate
|
Resolution 1.62 Å R-free 0.225 |
| 5OD7 Hsp90 inhibitor desolvation as a rationale to steer on-rates and impact residence time Deposited 2017-07-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | H0T [2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；Na-Cacodylate, pH 6.5
28% PEG8000
0,2 M NH4-Sulfate
|
Resolution 2.00 Å R-free 0.264 |
| 5ODX Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative Deposited 2017-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | 9RZ 3-[(3~{S})-3-methoxypiperidin-1-yl]carbonyl-~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{H}-indazole-5-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；0.2 M sodium fluoride, 0.1 M Bis Tris propane, pH 8.5, 20 % w/v PEG 3350
|
Resolution 1.82 Å R-free 0.212 |
| 5T21 CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH SAR148019. Deposited 2016-08-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
18–223（206 aa）
|
Not recorded | 74E 2-[(4-oxidanylcyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；1.0 to 1.4M Sodium Citrate
|
Resolution 2.10 Å R-free 0.216 |
| 5VYY Structure of human Hsp90-alpha bound to resorcinylic inhibitor BnIm Deposited 2017-05-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
123–358（236 aa）
|
Not recorded | 9QY methyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate × 1 FMT FORMIC ACID × 2 EDO 1,2-ETHANEDIOL × 1 MG MAGNESIUM ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG 2000 MME, Sodium formate, Sodium cacodylate
|
Resolution 1.79 Å R-free 0.218 |
| 5VYY Structure of human Hsp90-alpha bound to resorcinylic inhibitor BnIm Deposited 2017-05-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
123–358（236 aa）
|
Not recorded | 9QY methyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate × 2 FMT FORMIC ACID × 4 EDO 1,2-ETHANEDIOL × 2 MG MAGNESIUM ION × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG 2000 MME, Sodium formate, Sodium cacodylate
|
Resolution 1.79 Å R-free 0.218 |
| 5XQD Crystal structure of Human Hsp90 with FS2 Deposited 2017-06-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP RESIDUES 9-236
|
Not recorded | 8CF N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；20%(w/v) PEG 2000 monomethyl ether, 200mM magnesium chloride, 100mM sodium cacodylate, pH 6.5,
|
Resolution 1.60 Å R-free 0.200 |
| 5XQE Crystal structure of Human Hsp90 with FS3 Deposited 2017-06-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP RESIDUES 9-236
|
Not recorded | 8CO N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-methyl-propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；25%(w/v) PEG 2000 monomethyl ether, 200mM magnesium chloride, 100mM sodium cacodylate
|
Resolution 1.70 Å R-free 0.200 |
| 5XR5 Crystal structure of Human Hsp90 with FS4 Deposited 2017-06-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP RESIDUES 9-236
|
Not recorded | 8CR N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethyl-propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；15~20% PEG 3350, 5mM magnesium chloride, 500mM ammonium phosphate, 100mM Bis-Tris pH 6.5
|
Resolution 1.60 Å R-free 0.218 |
| 5XR9 Crystal structure of Human Hsp90 with FS6 Deposited 2017-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP RESIDUES 9-236
|
Not recorded | 8CU N-[3-[5-bromanyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；20-25%(w/v) PEG 2000 monomethyl ether, 200mM magnesium chloride, 100mM sodium cacodylate, pH 6.5
|
Resolution 1.50 Å R-free 0.195 |
| 5XRB Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ5 Deposited 2017-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP RESIDUES 9-236
|
Not recorded | 8DU N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.65 Å R-free 0.198 |
| 5XRD Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FS7 Deposited 2017-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | 9ZC N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；15~20% PEG 3350, 5mM magnesium chloride, 500mM ammonium phosphate, 100mM Bis-Tris pH 6.5
|
Resolution 1.30 Å R-free 0.186 |
| 5XRD Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FS7 Deposited 2017-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
|
Not recorded | 9ZC N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；15~20% PEG 3350, 5mM magnesium chloride, 500mM ammonium phosphate, 100mM Bis-Tris pH 6.5
|
Resolution 1.30 Å R-free 0.186 |
| 5XRE Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor JX1 Deposited 2017-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
Fragment：UNP RESIDUES 9-236
|
Not recorded | JX1 N-[4-(4-methoxyphenyl)-3-[5-(8-methylquinolin-5-yl)-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-5-yl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；20%-25%(w/v) PEG 2000 monomethyl ether, 200mM magnesium chloride, 100mM sodium cacodylate, pH 6.5
|
Resolution 1.50 Å R-free 0.196 |
| 5ZR3 Crystal structure of Hsp90-alpha N-terminal domain in complex with 4-(3-isopropyl-4-(4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl)-3-methylbenzamide Deposited 2018-04-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | 9J0 3-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；PEG 6000, 200mM NaCl, 50mM Tris pH 7.5
|
Resolution 2.50 Å R-free 0.254 |
| 5ZR3 Crystal structure of Hsp90-alpha N-terminal domain in complex with 4-(3-isopropyl-4-(4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl)-3-methylbenzamide Deposited 2018-04-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–236（236 aa）
|
Not recorded | 9J0 3-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；PEG 6000, 200mM NaCl, 50mM Tris pH 7.5
|
Resolution 2.50 Å R-free 0.254 |
| 5ZR3 Crystal structure of Hsp90-alpha N-terminal domain in complex with 4-(3-isopropyl-4-(4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl)-3-methylbenzamide Deposited 2018-04-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
1–236（236 aa）
|
Not recorded | 9J0 3-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；PEG 6000, 200mM NaCl, 50mM Tris pH 7.5
|
Resolution 2.50 Å R-free 0.254 |
| 5ZR3 Crystal structure of Hsp90-alpha N-terminal domain in complex with 4-(3-isopropyl-4-(4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl)-3-methylbenzamide Deposited 2018-04-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain G
1–236（236 aa）
|
Not recorded | 9J0 3-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；PEG 6000, 200mM NaCl, 50mM Tris pH 7.5
|
Resolution 2.50 Å R-free 0.254 |
| 6B99 Hsp90-alpha N-domain bound to NECA Deposited 2017-10-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | NEC N-ETHYL-5'-CARBOXAMIDO ADENOSINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.4；277 K；Bis Tris Propane pH 6.4, MgCl2, PEG 2000 MME. Soak with NECA
|
Resolution 1.60 Å R-free 0.183 |
| 6B9A Hsp90-alpha N-domain bound to NPCA Deposited 2017-10-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–236（236 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.4；277 K；Bis-Tris Propane pH 6.4, MgCl2, PEG 2000 MME. Soak crystals with NPCA
|
Resolution 1.65 Å R-free 0.191 |
| 6B9A Hsp90-alpha N-domain bound to NPCA Deposited 2017-10-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | PA7 N-PROPYL CARBOXYAMIDO ADENOSINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.4；277 K；Bis-Tris Propane pH 6.4, MgCl2, PEG 2000 MME. Soak crystals with NPCA
|
Resolution 1.65 Å R-free 0.191 |
| 6CEO Structure of Hsp90 NTD with a GRP94-selective resorcinylic inhibitor. Deposited 2018-02-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
123–358（236 aa）
|
Not recorded | D57 dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate × 1 MG MAGNESIUM ION × 6 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；PEG 2000 MME, MgCl2
|
Resolution 1.90 Å R-free 0.211 |
| 6CEO Structure of Hsp90 NTD with a GRP94-selective resorcinylic inhibitor. Deposited 2018-02-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
123–358（236 aa）
|
Not recorded | D57 dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate × 2 MG MAGNESIUM ION × 12 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；PEG 2000 MME, MgCl2
|
Resolution 1.90 Å R-free 0.211 |
| 6CYG Hsp90-alpha N-domain bound to NEOCA Deposited 2018-04-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | N5O 5'-N-(2-HYDROXYL)ETHYL CARBOXYAMIDO ADENOSINE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.4；277 K；Bis-Tris Propane pH 6.4, MgCl2, PEG 2000 MME. Soak crystals with NEOCA
|
Resolution 1.50 Å R-free 0.195 |
| 6CYG Hsp90-alpha N-domain bound to NEOCA Deposited 2018-04-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–236（236 aa）
|
Not recorded | MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.4；277 K；Bis-Tris Propane pH 6.4, MgCl2, PEG 2000 MME. Soak crystals with NEOCA
|
Resolution 1.50 Å R-free 0.195 |
| 6CYH Hsp90-alpha N-domain bound to NEACA Deposited 2018-04-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | N5A 5'-N-[(2-AMINO)ETHYL CARBOXAMIDO] ADENOSINE × 1 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.4；277 K；Bis-Tris Propane pH 6.4, MgCl2, PEG 2000 MME. Soak crystals with NEACA
|
Resolution 1.49 Å R-free 0.182 |
| 6CYH Hsp90-alpha N-domain bound to NEACA Deposited 2018-04-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–236（236 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.4；277 K；Bis-Tris Propane pH 6.4, MgCl2, PEG 2000 MME. Soak crystals with NEACA
|
Resolution 1.49 Å R-free 0.182 |
| 6EI5 Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation Deposited 2017-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
15–223（209 aa）
|
Not recorded | B5Q [2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；Na-Cacodylate, pH 6.5
30% PEG8000
0.2 M ammonium sulfate
|
Resolution 2.20 Å R-free 0.217 |
| 6EL5 Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation Deposited 2017-09-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | PU1 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；Na-cacodylate, pH 6.5
30% PEG8000
0.2 M ammonium sulfate
|
Resolution 1.67 Å R-free 0.217 |
| 6ELN Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation Deposited 2017-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
17–223（207 aa）
|
Not recorded | P4A 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；Na-cacodylate, pH 6.5
30% PEG8000
0.2 M ammonium sulfate
|
Resolution 1.60 Å R-free 0.213 |
| 6ELO Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation Deposited 2017-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | BAW 4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；Na-cacodylate, pH 6.5
30% PEG8000
0.2 M ammonium sulfate
|
Resolution 1.80 Å R-free 0.238 |
| 6ELP Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation Deposited 2017-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | BA8 4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；Na-cacodylate, pH 6.5
30% PEG8000
0.2 M ammonium sulfate
|
Resolution 1.85 Å R-free 0.202 |
| 6EY8 Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation Deposited 2017-11-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 C4T ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-6-oxidanyl-3-(phenylmethyl)-1~{H}-indazole-5-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.1 M Na-cacodylateNa, pH 6.5
30% PEG8000
0.2 M ammonium sulfate
|
Resolution 2.16 Å R-free 0.237 |
| 6EY9 Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation Deposited 2017-11-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | SO4 SULFATE ION × 1 C4N ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；Na-cacodylate, pH 6.5
30% PEG8000
0.2 M ammonium sulfate
|
Resolution 2.00 Å R-free 0.226 |
| 6EYA Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation Deposited 2017-11-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | C4K ~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；Na-cacodylate, pH 6.5
30% PEG8000
0.2 M ammonium sulfate
|
Resolution 2.10 Å R-free 0.233 |
| 6EYB Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation Deposited 2017-11-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | C3Z 3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；Na-cacodylate, pH 6.5
30% PEG8000
0.2 M ammonium sulfate
|
Resolution 1.90 Å R-free 0.227 |
| 6F1N Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation Deposited 2017-11-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
123–358（236 aa）
|
Not recorded | SO4 SULFATE ION × 1 C8W 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；Na-cacodylate, pH 6.5
30% PEG8000
0.2 M ammonium sulfate
|
Resolution 2.09 Å R-free 0.213 |
| 6FCJ Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations Deposited 2017-12-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
131–358（228 aa）
|
Not recorded | D4W 4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；Na-cacodylate, pH 6.5
30% PEG8000
0.2 M ammonium sulfate
|
Resolution 2.49 Å R-free 0.234 |
| 6FDP NMR structure of the second TPR domain of the human RPAP3 protein in complex with HSP90 peptide DTSRMEEVD Deposited 2017-12-26 | Different construct Different mutation/modification 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
724–732（9 aa）
Fragment：UNP residues 724-732
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 6.4；293 K；Ionic strength (raw mmCIF value) 150；Pressure 1
NMR sample composition
1 mM [U-13C; U-15N] RPAP3-TPR2, 1 mM HSP90-pep, 150 mM sodium chloride, 10 mM sodium phosphate, 0.5 mM TCEP, 95% H2O/5% D2O | 95% H2O/5% D2O
NMR sample composition
1 mM [U-13C; U-15N] RPAP3-TPR2, 1 mM HSP90-pep, 150 mM sodium chloride, 10 mM sodium phosphate, 0.5 mM TCEP, 100% D2O | 100% D2O
|
Resolution not provided |
| 6GP4 Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A Deposited 2018-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Mutation：K112A | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；25 % wt/vol PEG 2000, 200 mM MgCl2 and 100 mM sodium cacodylate, pH 6.5
|
Resolution 1.70 Å R-free 0.205 |
| 6GP8 Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex AMPCPP Deposited 2018-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | APC DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER × 1 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；Precipitant: 25 % wt/vol PEG 2000,2 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5
Sample: Hsp90a-NTD K112A 20 mg/mL, 10 mM AMPCPP, 500 mM NaCl, 20 mM TRIS, pH 7.5
|
Resolution 1.75 Å R-free 0.200 |
| 6GPF Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with AMPPNP Deposited 2018-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Mutation：K112A | ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；Precipitant: 25 % wt/vol PEG 2000,2 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5
Sample: Hsp90a-NTD K112A 20 mg/mL, 10 mM AMPPNP, 500 mM NaCl, 20 mM TRIS, pH 7.5
|
Resolution 1.55 Å R-free 0.214 |
| 6GPH Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with AMPCP Deposited 2018-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Mutation：K112A | A12 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER × 1 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；Precipitant: 25 % wt/vol PEG 2000,2 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5
Sample: Hsp90a-NTD K112A 20 mg/mL, 10 mM AMPCP, 500 mM NaCl, 20 mM TRIS, pH 7.5
|
Resolution 1.56 Å R-free 0.198 |
| 6GPO Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with cAMP Deposited 2018-06-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
123–358（236 aa）
|
Mutation：K112A | CMP ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE × 1 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；Precipitant: 25 % wt/vol PEG 2000,2 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5
Sample: Hsp90a-NTD K112A 20 mg/mL, 10 mM cAMP, 500 mM NaCl, 20 mM TRIS, pH 7.5
|
Resolution 1.48 Å R-free 0.218 |
| 6GPP Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with ADP Deposited 2018-06-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Mutation：K112A | MG MAGNESIUM ION × 2 ADP ADENOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；Precipitant: 25 % wt/vol PEG 2000, 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5
Sample: Hsp90a-NTD K112A 20 mg/mL, 10 mM ADP, 500 mM NaCl, 20 mM TRIS, pH 7.5
|
Resolution 1.51 Å R-free 0.200 |
| 6GPR Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with cAMP Deposited 2018-06-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | CMP ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；Precipitant: 25 % wt/vol PEG 2000, 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5
Sample: Hsp90a-NTD 20 mg/mL, 10 mM cAMP, 500 mM NaCl, 20 mM TRIS, pH 7.5
|
Resolution 2.35 Å R-free 0.286 |
| 6GPT Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with AMPCP Deposited 2018-06-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | MG MAGNESIUM ION × 1 A12 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；Precipitant: 25 % wt/vol PEG 2000, 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5
Sample: Hsp90a-NTD 20 mg/mL, 10 mM AMPCP, 500 mM NaCl, 20 mM TRIS, pH 7.5
|
Resolution 2.00 Å R-free 0.232 |
| 6GPW Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) Deposited 2018-06-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；25 % wt/vol PEG 2000, 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5
|
Resolution 1.60 Å R-free 0.199 |
| 6GPY Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with AMPPNP Deposited 2018-06-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；Precipitant: 25 % wt/vol PEG 2000, 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5
Sample: Hsp90a-NTD 20 mg/mL, 10 mM AMPPNP, 500 mM NaCl, 20 mM TRIS, pH 7.5
|
Resolution 2.25 Å R-free 0.244 |
| 6GQ6 Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with ADP Deposited 2018-06-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | MG MAGNESIUM ION × 1 ADP ADENOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；Precipitant: 25 % wt/vol PEG 2000, 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5
Sample: Hsp90a-NTD 20 mg/mL, 10 mM ADP, 500 mM NaCl, 20 mM TRIS, pH 7.5
|
Resolution 2.25 Å R-free 0.237 |
| 6GQR Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with AMPCPP Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | MG MAGNESIUM ION × 1 APC DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；Precipitant: 25 % wt/vol PEG 2000, 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5
Sample: Hsp90a-NTD 20 mg/mL, 10 mM AMPCPP, 500 mM NaCl, 20 mM TRIS, pH 7.5
|
Resolution 2.05 Å R-free 0.232 |
| 6GQS Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with AMPCP Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Mutation：K112R | A12 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER × 1 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；Precipitant: 25 % wt/vol PEG 2000, 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5
Sample: Hsp90a-NTD K112R 20 mg/mL, 10 mM AMPCP, 500 mM NaCl, 20 mM TRIS, pH 7.5
|
Resolution 1.43 Å R-free 0.186 |
| 6GQU Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with cAMP Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Mutation：K112R | CMP ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；Precipitant: 25 % wt/vol PEG 2000, 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5
Sample: Hsp90a-NTD K112R 20 mg/mL, 10 mM cAMP, 500 mM NaCl, 20 mM TRIS, pH 7.5
|
Resolution 1.72 Å R-free 0.228 |
| 6GR1 Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with AMPCPP Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Mutation：K112R | APC DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；Precipitant: 25 % wt/vol PEG 2000, 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5
Sample: Hsp90a-NTD K112R 20 mg/mL, 10 mM AMPCPP, 500 mM NaCl, 20 mM TRIS, pH 7.5
|
Resolution 2.05 Å R-free 0.238 |
| 6GR3 Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with AMPPNP Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Mutation：K112R | AN2 AMP PHOSPHORAMIDATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；Precipitant: 25 % wt/vol PEG 2000, 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5
Sample: Hsp90a-NTD K112R 20 mg/mL, 10 mM AMPPNP, 500 mM NaCl, 20 mM TRIS, pH 7.5
|
Resolution 1.88 Å R-free 0.214 |
| 6GR4 Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Mutation：K112R | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；25 % wt/vol PEG 2000, 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5
|
Resolution 1.50 Å R-free 0.193 |
| 6GR5 Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with ADP Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Mutation：K112R | MG MAGNESIUM ION × 1 ADP ADENOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；Precipitant: 25 % wt/vol PEG 2000, 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5
Sample: Hsp90a-NTD K112R 20 mg/mL, 10 mM ADP, 500 mM NaCl, 20 mM TRIS, pH 7.5
|
Resolution 1.34 Å R-free 0.169 |
| 6HHR Hsp90 in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione Deposited 2018-08-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
17–224（208 aa）
|
Not recorded | G5E 3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；Sodium cacodylate, pH 6.5
30% PEG8000
0.2 M ammonium sulfate
|
Resolution 2.00 Å R-free 0.207 |
| 6KSQ Middle Domain of Human HSP90 Alpha Deposited 2019-08-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
293–554（262 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.5 M (NH4)2SO4, 5% Glycerol, 29.5% PEG 3350, PH 8.5
|
Resolution 2.20 Å R-free 0.232 |
| 6LR9 HSP90 in complex with Debio0932 Deposited 2020-01-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | EOR 2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；100 mM Tris-HCl (pH 8.5)
200 mM MgCl2
25% PEG4000
|
Resolution 2.20 Å R-free 0.209 |
| 6LSZ HSP 90 in complex with Ganetespib Deposited 2020-01-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | TUH 5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；287 K；100 mM Tris-HCl (pH 8.5)
200 mM MgCl2
25% PEG4000
|
Resolution 1.99 Å R-free 0.208 |
| 6LT8 HSP90 in complex with KW-2478 Deposited 2020-01-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | ET3 2-[2-ethyl-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]carbonyl-3,5-bis(oxidanyl)phenyl]-~{N},~{N}-bis(2-methoxyethyl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；100 mM Tris-HCl (pH 8.5)
200 mM MgCl2
25% PEG4000
|
Resolution 1.59 Å R-free 0.190 |
| 6LTI HSP90 in complex with NVP-AUY922 Deposited 2020-01-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | 2GJ 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1M Tris-HCl pH8.5
0.2M MgCl2
25% PEG4000
|
Resolution 1.59 Å R-free 0.195 |
| 6LTK HSP90 in complex with SNX-2112 Deposited 2020-01-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | E0G 4-[6,6-dimethyl-4-oxidanylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxidanylcyclohexyl)amino]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；100 mM Tris-HCl (pH 8.5)
200 mM MgCl2
25% PEG4000
|
Resolution 2.14 Å R-free 0.223 |
| 6N8X Hsp90-alpha bound to PU-11-trans Deposited 2018-11-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
123–358（236 aa）
|
Not recorded | KFY 9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；Na Cacodylate pH 6.5, MgCl2, PEG 2000 MME. Incubate with PU-11-trans prior to setup.
|
Resolution 1.49 Å R-free 0.185 |
| 6OLX Hsp90-alpha S52A bound to PU-11-trans Deposited 2019-04-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
123–358（236 aa）
|
Mutation：S52A | KFY 9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；100mM Na Cacodylate pH 6.5
160 mM MgCl2
6% PEG 2000 monomethyl ether
|
Resolution 1.44 Å R-free 0.181 |
| 6TN4 Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures Deposited 2019-12-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
9–236（228 aa）
|
Not recorded | NLZ 2,4-bis(oxidanyl)benzamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；10% PEG3350,
0.1 M sodium cacodylate pH 6.5,
0.2 M MgCl2
|
Resolution 1.27 Å R-free 0.198 |
| 6TN5 Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures Deposited 2019-12-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
9–236（228 aa）
|
Not recorded | NL8 ~{N}-(4-aminocarbonylphenyl)-~{N}-methyl-2,4-bis(oxidanyl)benzamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；10% PEG3350,
0.1 M sodium cacodylate pH 6.5,
0.2 M MgCl2
|
Resolution 1.17 Å R-free 0.184 |
| 6U98 Hsp90a NTD K58R bound reversibly to sulfonyl fluoride 6 Deposited 2019-09-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–236（235 aa）
|
Mutation：K58R | Q2D 3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride × 1 K POTASSIUM ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG-3350, 0.2 M MgCl2, 0.1 M HEPES pH 7.5
|
Resolution 1.50 Å R-free 0.205 |
| 6U99 Hsp90a NTD covalently bound to sulfonyl fluoride probe 1 at K58 Deposited 2019-09-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–236（235 aa）
|
Not recorded | Q2J 3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG-3350, 0.2 M MgCl2, 0.1 M sodium acetate, pH 5.6
|
Resolution 1.60 Å R-free 0.204 |
| 6U9A Hsp90a NTD K58R bound reversibly to sulfonyl fluoride 5 Deposited 2019-09-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–236（235 aa）
|
Mutation：K58R | Q2A 3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG-3350, 0.2 M MgCl2, 0.1 M sodium acetate, pH 5.8
|
Resolution 1.65 Å R-free 0.228 |
| 6U9B Hsp90a NTD covalently bound to sulfonyl fluoride 5 at K58 Deposited 2019-09-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–236（235 aa）
|
Not recorded | Q2A 3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG-3350, 0.2 M MgCl2, 0.1 M sodium acetate, pH 5.6
|
Resolution 1.75 Å R-free 0.222 |
| 7DMC Dipyridamole binds to the N-terminal domain of human Hsp90A Deposited 2020-12-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–224（209 aa）
|
Not recorded | H9F 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol × 1 CL CHLORIDE ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.1 M Tris pH8.7,
0.2M MgCl2,
22% PEG3350
|
Resolution 2.34 Å R-free 0.244 |
| 7H9K PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12478 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AW3 (1s,5s)-N-hydroxybicyclo[3.3.1]nonane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.66 Å R-free 0.204 |
| 7H9L PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr14229 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AW6 (1s,5s)-bicyclo[3.3.1]nonane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.42 Å R-free 0.172 |
| 7H9M PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13527 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AW8 (1m)-1-(2,4-difluorophenyl)-4-methylpiperidine-2,6-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.49 Å R-free 0.180 |
| 7H9N PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13347 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXZ 3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.35 Å R-free 0.251 |
| 7H9O PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13146 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXA {4-[(oxan-4-yl)oxy]phenyl}methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.55 Å R-free 0.178 |
| 7H9P PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12541 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | HX8 4-phenoxyphenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.64 Å R-free 0.191 |
| 7H9Q PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13944 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AX0 5-fluoro-2-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.51 Å R-free 0.188 |
| 7H9R PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr14452 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AX2 N-(3-ethynylphenyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.69 Å R-free 0.182 |
| 7H9S PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with FS-3027 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXJ [2-(4-ethylpiperazin-1-yl)phenyl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.17 Å R-free 0.204 |
| 7H9T PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12599 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXL (5-methyl-1-phenyl-1H-pyrazol-4-yl)methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.48 Å R-free 0.277 |
| 7H9U PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12864 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | 8K2 5-chloranylthiophene-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.94 Å R-free 0.230 |
| 7H9V PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12319 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXO 8-carbamoyl-1-benzopyran-1-ium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.52 Å R-free 0.187 |
| 7H9W PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12314 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | SLS 3,4-dihydro-2~{H}-chromene-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.64 Å R-free 0.218 |
| 7H9X PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr14128 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXD 3,4-dimethylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.47 Å R-free 0.179 |
| 7H9Y PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with NH-0224 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXF 1-[5-chloro-4-(difluoromethyl)pyridin-2-yl]piperazine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.11 Å R-free 0.218 |
| 7H9Z PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12500 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXH N-[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]-N'-methylthiourea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.06 Å R-free 0.261 |
| 7HA0 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12546 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | 54F 3-(pyridin-2-yloxy)aniline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.47 Å R-free 0.184 |
| 7HA1 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with FL0092 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AX6 5-bromo-3,3-dimethyl-1,3-dihydro-2H-indol-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.46 Å R-free 0.196 |
| 7HA2 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr14256 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AX8 3-amino-4-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.73 Å R-free 0.203 |
| 7HA3 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr14259 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AW0 3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.98 Å R-free 0.201 |
| 7HA4 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr14240 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AW1 2-chloro-4-(trifluoromethyl)benzene-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.61 Å R-free 0.217 |
| 7HA5 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with PS-3550 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AW2 1-[(4-bromophenyl)methyl]-1,4-diazepane × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.53 Å R-free 0.187 |
| 7HA6 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with DH-0718 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AW5 6-bromo-1-methyl-3,4-dihydroquinolin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.80 Å R-free 0.218 |
| 7HA7 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with PS-5947 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AW7 4-bromo-3-[(dimethylamino)methyl]phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.27 Å R-free 0.234 |
| 7HA8 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr14439 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXY N-[(1R,2S,4R)-bicyclo[2.2.1]heptan-2-yl]-N'-[2-(pyridin-2-yl)ethyl]thiourea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.22 Å R-free 0.249 |
| 7HA9 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13551 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AW9 N-[(1R,2S,4R)-bicyclo[2.2.1]heptan-2-yl]-N'-[(2S)-1-hydroxybutan-2-yl]thiourea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.00 Å R-free 0.230 |
| 7HAA PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13279 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXB N-(5-chloro-2-methoxyphenyl)thiourea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.67 Å R-free 0.180 |
| 7HAB PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12700 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXC (morpholin-4-yl)(phenyl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.50 Å R-free 0.185 |
| 7HAC PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13324 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AX1 3-(4-tert-butylphenyl)-3-oxopropanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.68 Å R-free 0.202 |
| 7HAD PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr14363 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AX3 2,3-dimethylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.59 Å R-free 0.191 |
| 7HAE PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13215 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXK N-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N'-(2-hydroxyethyl)thiourea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.73 Å R-free 0.228 |
| 7HAF PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13854 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXM (2M)-2-(1H-imidazol-1-yl)benzonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.61 Å R-free 0.219 |
| 7HAG PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr14186 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXN (3M)-3-(1H-imidazol-1-yl)benzonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.53 Å R-free 0.186 |
| 7HAH PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with PS-5160 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXP [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.60 Å R-free 0.180 |
| 7HAI PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with PS-5525 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXQ 2-(3-bromophenyl)-5-methyl-1,3,4-oxadiazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.65 Å R-free 0.194 |
| 7HAJ PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with PS-4122 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXE 1-methyl-1H-indole-6-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.57 Å R-free 0.189 |
| 7HAK PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with PS-6793 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXG 8-fluoro-2-methylquinolin-4-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.72 Å R-free 0.216 |
| 7HAL PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12580 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AX4 2-(piperidin-1-yl)pyridine-4-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.65 Å R-free 0.194 |
| 7HAM PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr14242 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AX5 (1P)-1-(3-fluorophenyl)-1H-imidazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.77 Å R-free 0.206 |
| 7HAN PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with PS-3286 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AX7 (2P)-2-(1H-pyrazol-4-yl)pyrazine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.61 Å R-free 0.192 |
| 7HAO PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13777 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AX9 (3M)-3-(1H-pyrazol-1-yl)benzonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.83 Å R-free 0.210 |
| 7HAP PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13088 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | FMQ [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.35 Å R-free 0.248 |
| 7HAQ PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13428 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYU 2-phenyl-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.55 Å R-free 0.197 |
| 7HAR PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12616 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYW 4-(morpholin-4-yl)benzonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.77 Å R-free 0.195 |
| 7HAS PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12355 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYY [6-(pyrrolidin-1-yl)pyridin-2-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.08 Å R-free 0.212 |
| 7HAT PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12860 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AY5 (furan-2-yl)(thiomorpholin-4-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.04 Å R-free 0.219 |
| 7HAU PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13098 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYA [2-(4-methylpiperazin-1-yl)phenyl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.75 Å R-free 0.212 |
| 7HAV PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12879 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AY0 3-amino-5-tert-butylthiophene-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.45 Å R-free 0.235 |
| 7HAW PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12961 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYD N-(2,4-difluorophenyl)-N'-methylthiourea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.65 Å R-free 0.186 |
| 7HAX PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13909 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYF (3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.29 Å R-free 0.222 |
| 7HAY PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr14271 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYH N-(2-{[(4-chlorophenyl)methyl]sulfanyl}ethyl)furan-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.27 Å R-free 0.238 |
| 7HAZ PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12919 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYI (2-phenoxyphenyl)methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.68 Å R-free 0.211 |
| 7HB0 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12780 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYK 2-[(oxan-4-yl)oxy]aniline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.78 Å R-free 0.199 |
| 7HB1 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12936 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A7Q (6-phenoxypyridin-3-yl)methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.66 Å R-free 0.193 |
| 7HB2 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with FL0184 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AY2 2-methoxy-7,7-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.67 Å R-free 0.180 |
| 7HB3 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13043 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYM N-(3-chloro-4-fluorophenyl)thiourea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.34 Å R-free 0.237 |
| 7HB4 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr14472 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXV N-(3-methylphenyl)thiourea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.87 Å R-free 0.188 |
| 7HB5 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13078 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | 6RO ~{N}-(4-chlorophenyl)methanesulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.80 Å R-free 0.193 |
| 7HB6 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13755 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | 72R 5-fluoranyl-1~{H}-indole-2,3-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.09 Å R-free 0.250 |
| 7HB7 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12696 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | WP1 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.98 Å R-free 0.280 |
| 7HB8 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13480 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXS N-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-methylthiophene-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.85 Å R-free 0.188 |
| 7HB9 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13464 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYN 2,5-dichlorothiophene-3-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.89 Å R-free 0.183 |
| 7HBA PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13425 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYO 4-(4,5-dichloro-1H-imidazol-1-yl)aniline × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.15 Å R-free 0.213 |
| 7HBB PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13430 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AY4 3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.84 Å R-free 0.198 |
| 7HBC PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13229 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYV 2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.86 Å R-free 0.201 |
| 7HBD PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12810 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYX N-(3-chlorophenyl)-2-cyanoacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.80 Å R-free 0.192 |
| 7HBE PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12771 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYZ 5-methyl-2-(trifluoromethyl)furan-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.79 Å R-free 0.186 |
| 7HBF PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12938 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AY6 {3-[(pyridin-2-yl)oxy]phenyl}methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.97 Å R-free 0.219 |
| 7HBG PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13237 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYB N-methyl-1-{4-[(pyridin-2-yl)oxy]phenyl}methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.69 Å R-free 0.176 |
| 7HBH PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13518 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYC (5-tert-butylthiophen-2-yl)(pyrrolidin-1-yl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.80 Å R-free 0.208 |
| 7HBJ PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13498 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYE 6-(4-chloro-3-methylphenoxy)pyridin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.65 Å R-free 0.265 |
| 7HBK PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13232 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYG 6-(2,3-dimethylphenoxy)pyridin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.14 Å R-free 0.231 |
| 7HBL PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr12214 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | 9TW 3-chloranyl-4-fluoranyl-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.65 Å R-free 0.196 |
| 7HBM PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13278 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYJ N-cycloheptyl-N'-(2-hydroxyethyl)thiourea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.21 Å R-free 0.238 |
| 7HBN PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13145 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1ABL {2-[(oxan-4-yl)oxy]phenyl}methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.99 Å R-free 0.205 |
| 7HBO PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13368 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AY1 N-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N'-butyl-N-methylurea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.07 Å R-free 0.218 |
| 7HBP PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13188 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYL N-(3,4-difluorophenyl)cyclobutanecarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.91 Å R-free 0.201 |
| 7HBQ PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with FS-2731 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXU 5-bromo-2-(1H-pyrazol-1-yl)pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.73 Å R-free 0.265 |
| 7HBR PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with AS-5576 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXW 4-(4-fluorophenyl)-1H-pyrazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.91 Å R-free 0.261 |
| 7HBS PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with 10X-0806 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXX (5P)-2-chloro-5-(1,3-oxazol-5-yl)pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.38 Å R-free 0.179 |
| 7HBT PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with PS-3621 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXR [3-(4-methylphenyl)-1H-pyrazol-1-yl]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.38 Å R-free 0.183 |
| 7HBU PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with CC-0741 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | KXQ 1~{H}-indole-7-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.44 Å R-free 0.179 |
| 7HBV PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with PS-4833 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AXT 7-methoxy-1H-pyrrolo[2,3-c]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.56 Å R-free 0.189 |
| 7HBW PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with PS-4774 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AY3 3-bromo-1H-pyrazolo[3,4-c]pyridine × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.91 Å R-free 0.222 |
| 7HBX PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with AS-5591 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AY7 (3-methyl-5-phenyl-1,2-oxazol-4-yl)methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.25 Å R-free 0.256 |
| 7HBY PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with 9R-0342 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYP N-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.82 Å R-free 0.208 |
| 7HBZ PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with 6R-0009 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYQ (4R)-5-chloro-3-ethyl[1,2,4]triazolo[4,3-a]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.44 Å R-free 0.187 |
| 7HC0 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with 4W-0801 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYR 3-(3-bromothiophen-2-yl)-1H-pyrazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.66 Å R-free 0.197 |
| 7HC1 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with 10T-0263 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYS (3M)-3-(3-fluoro-4-methoxyphenyl)-4-methyl-1H-pyrazole × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.13 Å R-free 0.237 |
| 7HC2 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with 2X-5009 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AW4 N-(pyridin-4-yl)cyclopropanecarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 1.60 Å R-free 0.193 |
| 7HC3 PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with 3T-0629 Deposited 2024-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | A1AYT 2,3-dimethylpyrido[2,3-b]pyrazine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100mM Tris-HCl pH 8.5, 22% PEG4000, 200mM MgCl2
|
Resolution 2.22 Å R-free 0.293 |
| 7KRJ The GR-Maturation Complex: Glucocorticoid Receptor in complex with Hsp90 and co-chaperone p23 Deposited 2020-11-20 | Different construct Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–732（732 aa）
Chain B
1–732（732 aa）
|
Not recorded | ATP ADENOSINE-5'-TRIPHOSPHATE × 2 MG MAGNESIUM ION × 2 DEX DEXAMETHASONE × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.56 Å |
| 7KW7 Atomic cryoEM structure of Hsp90-Hsp70-Hop-GR Deposited 2020-11-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric |
Chain A
1–732（732 aa）
Chain B
1–732（732 aa）
|
Not recorded | ADP ADENOSINE-5'-DIPHOSPHATE × 2 MG MAGNESIUM ION × 2 K POTASSIUM ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE-PROPANE
|
Resolution 3.57 Å |
| 7L7I Cryo-EM structure of Hsp90:FKBP51:p23 closed-state complex Deposited 2020-12-28 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–732（732 aa）
Chain B
1–732（732 aa）
|
Not recorded | ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.30 Å |
| 7L7J Cryo-EM structure of Hsp90:p23 closed-state complex Deposited 2020-12-28 | Different construct Different oligomeric state Different ligand/ion Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1–732（732 aa）
Chain B
1–732（732 aa）
|
Not recorded | ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.10 Å |
| 7LSZ Hsp90a N-terminal inhibitor Deposited 2021-02-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–293（293 aa）
|
Not recorded | ONG {3-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-hydroxyphenyl}(1,3-dihydro-2H-isoindol-2-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；23% PEGMME 2,000, 0.2 M magnesium chloride, 0.1M sodium cacodylate pH 6.5
|
Resolution 1.70 Å R-free 0.188 |
| 7LT0 Hsp90a N-terminal inhibitor Deposited 2021-02-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–293（293 aa）
|
Not recorded | ONJ (1,3-dihydro-2H-isoindol-2-yl){3-[(3,4-dimethylphenyl)sulfanyl]-4-hydroxyphenyl}methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；23% PEGMME 2,000, 0.2 M magnesium chloride, 0.1M sodium cacodylate pH 6.5
|
Resolution 1.70 Å R-free 0.204 |
| 7RXZ human Hsp90_MC domain structure Deposited 2021-08-24 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
293–714（422 aa）
Chain B
293–714（422 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M NaAc PH 6.0, 12 % PEG3350
|
Resolution 3.15 Å R-free 0.248 |
| 7RXZ human Hsp90_MC domain structure Deposited 2021-08-24 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
293–714（422 aa）
Chain D
293–714（422 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M NaAc PH 6.0, 12 % PEG3350
|
Resolution 3.15 Å R-free 0.248 |
| 7RXZ human Hsp90_MC domain structure Deposited 2021-08-24 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain E
293–714（422 aa）
Chain F
293–714（422 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M NaAc PH 6.0, 12 % PEG3350
|
Resolution 3.15 Å R-free 0.248 |
| 7RY0 human Hsp90_MC domain structure Deposited 2021-08-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
293–714（422 aa）
Chain B
293–714（422 aa）
|
Mutation：W320A Mutation：W320A | DMS DIMETHYL SULFOXIDE × 3 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Hepes PH 7.5, 20% PEG 400
|
Resolution 2.20 Å R-free 0.254 |
| 7RY1 human Hsp90_MC domain structure Deposited 2021-08-24 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
293–714（422 aa）
Chain B
293–714（422 aa）
|
Not recorded | MDC N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLAMINOCOUMARIN-3-CARBOXAMIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Succinic acid PH 6.5, 12% PEG3350, 20mM CaCl2
|
Resolution 3.52 Å R-free 0.272 |
| 7RY1 human Hsp90_MC domain structure Deposited 2021-08-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
293–714（422 aa）
|
Not recorded | MDC N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLAMINOCOUMARIN-3-CARBOXAMIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Succinic acid PH 6.5, 12% PEG3350, 20mM CaCl2
|
Resolution 3.52 Å R-free 0.272 |
| 7S8Y Cryogenic apo Human Hsp90a-NTD Deposited 2021-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；100 mM HEPES, pH 7 and 1.6 M sodium citrate dihydrate
|
Resolution 1.59 Å R-free 0.191 |
| 7S8Z Room-temperature apo Human Hsp90a-NTD Deposited 2021-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；100 mM HEPES, pH 7 and 1.6 sodium citrate dihydrate
|
Resolution 1.64 Å R-free 0.168 |
| 7S90 Cryogenic Human Hsp90a-NTD bound to adenine Deposited 2021-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | ADE ADENINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；1.8 Malic acid, pH 7
|
Resolution 1.79 Å R-free 0.214 |
| 7S95 Room-temperature Human Hsp90a-NTD bound to adenine Deposited 2021-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | ADE ADENINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；1.8 M Malic acid, pH 7
|
Resolution 1.71 Å R-free 0.191 |
| 7S98 Cryogenic Human Hsp90a-NTD bound to N6M Deposited 2021-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | N6M N-METHYL-9H-PURIN-6-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；1.8 M Malic acid, pH 7
|
Resolution 1.90 Å R-free 0.216 |
| 7S99 Room-temperature Human Hsp90a-NTD bound to N6M Deposited 2021-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | N6M N-METHYL-9H-PURIN-6-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；1.8 M Malic acid, pH 7
|
Resolution 1.52 Å R-free 0.181 |
| 7S9F Cryogenic Human Hsp90a-NTD bound to BIIB021 Deposited 2021-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | 94M 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine × 1 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；1.8 M Malic acid, pH 7
|
Resolution 2.30 Å R-free 0.246 |
| 7S9G Room-temperature Human Hsp90a-NTD bound to BIIB021 Deposited 2021-09-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | 94M 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；1.8 M Malic acid, pH 7
|
Resolution 1.79 Å R-free 0.196 |
| 7S9H Cryogenic Human Hsp90a-NTD bound to EC144 Deposited 2021-09-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | 7PP 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2 -ol × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；1.8 M Malic acid, pH 7
|
Resolution 1.45 Å R-free 0.184 |
| 7S9I Room-temperature Human Hsp90a-NTD bound to EC144 Deposited 2021-09-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | 7PP 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2 -ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；1.8 M Malic acid, pH 7
|
Resolution 1.75 Å R-free 0.191 |
| 7UR3 Hsp90 alpha inhibitor Deposited 2022-04-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–293（293 aa）
|
Not recorded | OJ3 (5-fluoro-1,3-dihydro-2H-isoindol-2-yl){4-hydroxy-3-[(2S)-2-hydroxy-5-phenylpentan-2-yl]phenyl}methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；25% PEGMME 2000, 0.2 M magnesium chloride, and 0.1 M sodium cacodylate pH 6.5
|
Resolution 1.60 Å R-free 0.189 |
| 8AGI Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with JMC31 Deposited 2022-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Not recorded | M0U 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；281 K；25% wt/vol PEG-4000, 200 mM magnesium chloride and 100 mM TRIS-HCl, pH 8.5
|
Resolution 2.10 Å R-free 0.276 |
| 8AGI Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with JMC31 Deposited 2022-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–236（236 aa）
|
Not recorded | M0U 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；281 K；25% wt/vol PEG-4000, 200 mM magnesium chloride and 100 mM TRIS-HCl, pH 8.5
|
Resolution 2.10 Å R-free 0.276 |
| 8AGJ Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with JMC31 Deposited 2022-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Mutation：K112A | M0U 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；281 K；25% wt/vol PEG-2000, 200 mM magnesium chloride and 100 mM sodium cacodylate, pH 6.5
|
Resolution 2.32 Å R-free 0.284 |
| 8AGJ Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with JMC31 Deposited 2022-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–236（236 aa）
|
Mutation：K112A | M0U 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；281 K；25% wt/vol PEG-2000, 200 mM magnesium chloride and 100 mM sodium cacodylate, pH 6.5
|
Resolution 2.32 Å R-free 0.284 |
| 8AGL Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with JMC31 Deposited 2022-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Mutation：K112R | M0U 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；281 K；25% wt/vol PEG-4000, 200 mM magnesium chloride and 100 mM TRIS-HCl, pH 8.5
|
Resolution 2.20 Å R-free 0.297 |
| 8AGL Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with JMC31 Deposited 2022-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–236（236 aa）
|
Mutation：K112R | M0U 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；281 K；25% wt/vol PEG-4000, 200 mM magnesium chloride and 100 mM TRIS-HCl, pH 8.5
|
Resolution 2.20 Å R-free 0.297 |
| 8FFW Cryo-EM structure of the GR-Hsp90-FKBP51 complex Deposited 2022-12-10 | Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
2–732（731 aa）
Chain B
2–732（731 aa）
|
Not recorded | ATP ADENOSINE-5'-TRIPHOSPHATE × 2 MG MAGNESIUM ION × 2 DEX DEXAMETHASONE × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.23 Å |
| 8JR6 Hsp90a N-terminal domain Deposited 2023-06-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–237（237 aa）
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7；298 K；Ionic strength (raw mmCIF value) 100；Pressure 1
NMR sample composition
300 uM [U-13C; U-15N; U-2H] protein, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 8JR7 N-terminal domain of Hsp90 mutant Deposited 2023-06-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–237（237 aa）
|
Mutation：T36E | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7；298 K；Ionic strength (raw mmCIF value) 100；Pressure 1
NMR sample composition
300 uM [U-13C; U-15N; U-2H] protein, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 8JRA N-terminal domain of Hsp90a mutant Deposited 2023-06-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–237（237 aa）
|
Mutation：T115E | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7；298 K；Ionic strength (raw mmCIF value) 100；Pressure 1
NMR sample composition
0.3 mM [U-13C; U-15N; U-2H] protein, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.5 mM [U-13C; U-15N] protein, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 8KI4 Crystal structure of human HSP90 in intermediate state Deposited 2023-08-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；100 mM Bis-Tris, pH 8.5, 20% PEG 3350, 200 mM NaF
|
Resolution 1.55 Å R-free 0.208 |
| 8KI4 Crystal structure of human HSP90 in intermediate state Deposited 2023-08-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
9–236（228 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；100 mM Bis-Tris, pH 8.5, 20% PEG 3350, 200 mM NaF
|
Resolution 1.55 Å R-free 0.208 |
| 8SBT Structure of human Hsp90-alpha bound to purine inhibitor PU-H36 Deposited 2023-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
123–358（236 aa）
|
Mutation：none | MG MAGNESIUM ION × 1 ZUY 9-(pent-4-yn-1-yl)-8-[(2,4,6-trimethylphenyl)sulfanyl]-9H-purin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；PEG 2000 MME, Magnesium Chloride, Sodium Cacodylate
|
Resolution 1.50 Å R-free 0.197 |
| 8W4V Crystal structure of human HSP90 in complex with compound 4 Deposited 2023-08-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
|
Not recorded | MG MAGNESIUM ION × 2 Q9O 4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；100 mM HEPES, pH 7.2, 200 mM MgCl2, 20% PEG 2000 MME
|
Resolution 1.81 Å R-free 0.195 |
| 8W8K Crystal structures of HSP90 and the compound Ganetespid in the "closed" conformation Deposited 2023-09-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
|
Not recorded | TUH 5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；100 mM Bis-Tris, pH 8.5, 20% PEG 3355, 200 mM NaF
|
Resolution 2.25 Å R-free 0.220 |
| 8W8K Crystal structures of HSP90 and the compound Ganetespid in the "closed" conformation Deposited 2023-09-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
9–236（228 aa）
|
Not recorded | TUH 5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；100 mM Bis-Tris, pH 8.5, 20% PEG 3355, 200 mM NaF
|
Resolution 2.25 Å R-free 0.220 |
| 8X2R The Crystal Structure of HSP 90-alpha from Biortus. Deposited 2023-11-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–236（236 aa）
|
Mutation：S52A | GOL GLYCEROL × 4 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；(Index-H6) 0.2M Sodium formate, 20% PEG 3350
|
Resolution 1.45 Å R-free 0.156 |
| 9AUU Hsp90 NTD in complex with compound 6 Deposited 2024-02-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–236（235 aa）
|
Not recorded | A1AG2 3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}-6-fluoro-2-hydroxybenzaldehyde × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.2；293 K；20% PEG-3350, 0.2 M MgCl2, 0.1 M Bis-Tris pH 6.2
|
Resolution 2.00 Å R-free 0.222 |
| 9IMW Crystal structure of N-terminal domain of human Hsp90 Deposited 2024-07-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
9–236（228 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；20-25% (w/v) PEG 4000, 200mM magnesium chloride, 100mM Tris-HCl, pH 6.5
|
Resolution 1.53 Å R-free 0.181 |
| 9IMW Crystal structure of N-terminal domain of human Hsp90 Deposited 2024-07-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
9–236（228 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；20-25% (w/v) PEG 4000, 200mM magnesium chloride, 100mM Tris-HCl, pH 6.5
|
Resolution 1.53 Å R-free 0.181 |
| 9KMR Human Hsp90-PINK1 complex Deposited 2024-11-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1–732（732 aa）
Chain B
1–732（732 aa）
|
Not recorded | ADP ADENOSINE-5'-DIPHOSPHATE × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.98 Å |
| 9KOX human Hsp90-FKBP51-PINK1 complex Deposited 2024-11-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–732（732 aa）
Chain B
1–732（732 aa）
|
Not recorded | ADP ADENOSINE-5'-DIPHOSPHATE × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 4.43 Å |
| 9KQN Hsp90-Cdc37-PINK1 complex Deposited 2024-11-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–732（732 aa）
Chain B
1–732（732 aa）
|
Not recorded | ADP ADENOSINE-5'-DIPHOSPHATE × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.84 Å |
| 9QQU Crystal structure of an engineered TPR domain in complex with the HSP90 peptide MEEVD Deposited 2025-04-02 | Different construct Different mutation/modification 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
728–732（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；0.1M Sodium Acetate, pH 5.0
2.0 M Ammonium sulphate
|
Resolution 2.13 Å R-free 0.256 |
| 9X6X Hsp90a N-terminal domain Deposited 2025-10-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–237（237 aa）
Fragment：N-terminal domain
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7；298 K；Ionic strength (raw mmCIF value) 50；Pressure 1
NMR sample composition
300 uM [U-100% 15N] Hsp90a NTD, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
300 uM [U-100% 13C; U-100% 15N] Hsp90a NTD, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
300 uM [U-100% 13C Val,Thr,Leu,Met,Ala,Ile] Hsp90a NTD, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 9X70 Hsp90a T36E N-terminal domain Deposited 2025-10-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–237（237 aa）
Fragment：N-terminal domain
|
Mutation：T36E | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7；298 K；Ionic strength (raw mmCIF value) 50；Pressure 1
NMR sample composition
300 uM [U-100% 15N] Hsp90a T36E NTD, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
300 uM [U-100% 13C-Leu,Val,Thr,Met,Ala,Ile] Hsp90a T36E NTD, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 9X71 the closed-form Hsp90a NTD Deposited 2025-10-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–237（237 aa）
Fragment：N-terminal domain
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7；298 K；Ionic strength (raw mmCIF value) 50；Pressure 1
NMR sample composition
300 uM [U-100% 15N] Hsp90a NTD, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
300 uM [U-100% 13C; U-100% 15N] Hsp90a NTD, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
300 uM [U-100% 13C Leu,Thr,Val,Ala,Ile,Met] Hsp90a NTD, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 9X72 closed-form Hsp90a T36E N-terminal domain Deposited 2025-10-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–237（237 aa）
Fragment：N-terminal domain
|
Mutation：T36E | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7；298 K；Ionic strength (raw mmCIF value) 50；Pressure 1
NMR sample composition
300 uM [U-100% 15N] Hsp90a T36E NTD, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
300 uM [U-100% 13C Leu,Val,Ile,Thr,Met,Ala] Hsp90a T36E NTD, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 9X73 Hsp90a T115E N-terminal domain Deposited 2025-10-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–237（237 aa）
Fragment：N-terminal domain
|
Mutation：T115E | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7；298 K；Ionic strength (raw mmCIF value) 50；Pressure 1
NMR sample composition
300 uM [U-100% 15N] Hsp90a T115E NTD, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
300 uM [U-100% 13C; U-100% 15N] Hsp90a T115E NTD, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
300 uM [U-100% 13C-Leu,Met,Val,Ala,Thr,Ile] Hsp90a T115E NTD, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 9XZ1 KRAS(G12C)-RNK07311-HSP90(N-terminus) Deposited 2025-08-26 | Different construct Different mutation/modification 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 A
123–358（236 aa）
|
Not recorded | BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CA CALCIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 A1CRY (5M)-4-{4-[(4-{4-[2-({7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-propanoylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl}oxy)ethyl]piperazine-1-carbonyl}piperidin-1-yl)methyl]phenyl}-5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-carboxamide × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；KRAS(G/C)-RNK07311-HSP90a complex was crystallized by sitting drop with vapor diffusion against 0.05M CaCl2, 0.1M Bis-Tris pH6.5, 30% PEGMME550 (drop size: 200 nl protein + 180nl reservoir + 20nl lysozyme seed).
|
Resolution 1.96 Å R-free 0.249 |
438 other PDB entries and 530 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | HS90A_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 1–731； UniProt 2–732 Author chain B； PDBConstruct 1–731； UniProt 2–732 |
