Research workbench
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues
Analyse Fragment-based screening of HSP70 sheds light on the functional role of… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5AQQ
- Type
- protein
- Length
- 1,462 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heat shock cognate 71 kda protein; Bag family molecular chaperone regulator 1
- EC
- 3.6.3.51
- UniProt
- P11142, Q99933
- Ligands
- BBW
- Pockets
- 11 · best druggability 0.73
Structure
x-ray diffraction · 5 distinct chains · 52% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, E | Heat shock cognate 71 kda protein (EC 3.6.3.51) | protein | 381 | 39% helix, 30% strand | P11142 |
| B | Bag family molecular chaperone regulator 1 | protein | 106 | 84% helix, 0% strand | Q99933 |
| C | Heat shock cognate 71 kda protein (EC 3.6.3.51) | protein | 382 | 39% helix, 29% strand | P11142 |
| D | Bag family molecular chaperone regulator 1 | protein | 108 | 82% helix, 0% strand | Q99933 |
| F | Bag family molecular chaperone regulator 1 | protein | 104 | 83% helix, 0% strand | Q99933 |
Ligands and binding sites
- BBW · 7-methylquinazolin-4-amine · ligand · 3 copies · chains A, C, E
- DMS · Dimethyl sulfoxide · additive · 3 copies · chains A, C, E
- GOL · Glycerol · additive · 3 copies · chains A, B, C, D
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 824 | 0.73 | 0.78 | 81 | BBW, DMS |
| 2 | 856 | 0.72 | 0.77 | 78 | BBW, DMS |
| 3 | 1066 | 0.72 | 0.75 | 92 | GOL |
| 4 | 693 | 0.69 | 0.77 | 64 | BBW, TRS |
| 5 | 312 | 0.55 | 0.75 | 33 | empty |
Interfaces
9 interfaces between chains.
- C–D · 1038 Ų buried · 28 hydrogen bonds · protein-protein
- E–F · 971 Ų buried · 23 hydrogen bonds · protein-protein
- A–B · 951 Ų buried · 24 hydrogen bonds · protein-protein
- C–F · 205 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 145 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 5AQQ · Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site… · the same entry in another collection · chain F against F, TM-score 1.00
- Q99933 · AlphaFold monomer V2.0 prediction for bag family molecular chaperone regulator 1 (Q99933) · a predicted model of the same protein · chain B against A, TM-score 0.97
- P11142 · AlphaFold monomer V2.0 prediction for heat shock cognate 71 kda protein (P11142) · a predicted model of the same protein · chain A against A, TM-score 0.83
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 P11142
- Every structure of UniProt Q99933
- Elsewhere: RCSB PDB 5AQQ · PDBe 5AQQ · UniProt P11142 · UniProt Q99933
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