MolNFT v1 · #113811 · protein
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues
5AQM · Heat shock cognate 71 kda protein: “Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues”. X-ray diffraction, 11 pockets (best druggability 0.71). MolNFT v1 #113811 on GenesisL1: 3D…
- PDB
- 5AQM
- Type
- protein
- Length
- 986 residues
- Chains
- 4
- 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
- Pockets
- 11 · best druggability 0.71
Structure
x-ray diffraction · 4 distinct chains · 50% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock cognate 71 kda protein (EC 3.6.3.51) | protein | 382 | 41% helix, 29% strand | P11142 |
| B | Bag family molecular chaperone regulator 1 | protein | 112 | 79% helix, 0% strand | Q99933 |
| C | Heat shock cognate 71 kda protein (EC 3.6.3.51) | protein | 381 | 41% helix, 29% strand | P11142 |
| D | Bag family molecular chaperone regulator 1 | protein | 111 | 80% helix, 0% strand | Q99933 |
Ligands and binding sites
- GOL · Glycerol · additive · 6 copies · chains A, B, C, D
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 779 | 0.71 | 0.77 | 62 | TRS, GOL |
| 2 | 700 | 0.70 | 0.78 | 70 | TRS, GOL |
| 3 | 308 | 0.55 | 0.76 | 32 | empty |
| 4 | 218 | 0.51 | 0.76 | 37 | empty |
| 5 | 56 | 0.38 | 0.81 | 19 | empty |
Interfaces
5 interfaces between chains.
- A–B · 1049 Ų buried · 22 hydrogen bonds · protein-protein
- C–D · 1018 Ų buried · 23 hydrogen bonds · protein-protein
- B–D · 135 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 131 Ų buried · 0 hydrogen bonds · protein-protein
- A–D · 43 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 5AQM · Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site… · the same entry in another collection · chain D against D, 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 D against A, TM-score 0.92
- P11142 · AlphaFold monomer V2.0 prediction for heat shock cognate 71 kda protein (P11142) · a predicted model of the same protein · chain C 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 5AQM · PDBe 5AQM · UniProt P11142 · UniProt Q99933
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