MolNFT v1 · #63582 · protein
Crystal structure of the human 70KDA heat shock protein 6 (HSP70B') ATPase domain in complex with ADP and inorganic phosphate
3FE1 · Heat shock 70 kda protein 6: “Crystal structure of the human 70KDA heat shock protein 6 (HSP70B') ATPase domain in complex with ADP and…”. X-ray diffraction, 4 ligands (ADP, MG, PO4), 8 pockets (best druggability 0.88). MolNFT v1…
- PDB
- 3FE1
- Type
- protein
- Length
- 1,147 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heat shock 70 kda protein 6
- UniProt
- P17066
- Ligands
- ADP, MG, PO4, CL
- Pockets
- 8 · best druggability 0.88
Structure
x-ray diffraction · 3 distinct chains · 41% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock 70 kda protein 6 | protein | 381 | 40% helix, 28% strand | P17066 |
| B | Heat shock 70 kda protein 6 | protein | 387 | 41% helix, 28% strand | P17066 |
| C | Heat shock 70 kda protein 6 | protein | 379 | 40% helix, 28% strand | P17066 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 3 copies · chains A, B, C
- MG · Magnesium ion · metal · 3 copies · chains A, B, C
- PO4 · Phosphate ion · ion · 3 copies · chains A, B, C
- CL · Chloride ion · ion · chains B
- PGE · Triethylene glycol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1086 | 0.88 | 0.90 | 139 | ADP, PO4, MG |
| 2 | 692 | 0.77 | 0.82 | 72 | ADP, PO4, MG |
| 3 | 648 | 0.70 | 0.78 | 63 | empty |
| 4 | 105 | 0.44 | 0.79 | 22 | empty |
| 5 | 120 | 0.44 | 0.77 | 24 | empty |
Interfaces
2 interfaces between chains.
- B–C · 1294 Ų buried · 19 hydrogen bonds · protein-protein
- A–B · 937 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 3FE1 · Crystal structure of the human 70kDa heat shock protein 6 (Hsp70B') ATPase domain in… · the same entry in another collection · chain A against A, TM-score 1.00
- P17066 · AlphaFold monomer V2.0 prediction for heat shock 70 kda protein 6 (P17066) · a predicted model of the same protein · chain C against A, TM-score 0.90
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P17066
- Elsewhere: RCSB PDB 3FE1 · PDBe 3FE1 · UniProt P17066
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