MolNFT v1 · #113810 · protein
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues
5AQL · 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 0.73). MolNFT v1 #113810 on GenesisL1: 3D…
- PDB
- 5AQL
- Type
- protein
- Length
- 988 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 0.73
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Heat shock cognate 71 kda protein (EC 3.6.3.51) | protein | 381 | 40% helix, 29% strand | P11142 |
| B, D | Bag family molecular chaperone regulator 1 | protein | 113 | 80% helix, 0% strand | Q99933 |
Ligands and binding sites
- GOL · Glycerol · additive · 5 copies · chains 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 | 828 | 0.73 | 0.78 | 79 | TRS |
| 2 | 725 | 0.69 | 0.77 | 68 | TRS |
| 3 | 319 | 0.57 | 0.76 | 34 | empty |
| 4 | 74 | 0.51 | 0.84 | 29 | empty |
| 5 | 230 | 0.48 | 0.74 | 33 | empty |
Interfaces
5 interfaces between chains.
- A–B · 1054 Ų buried · 24 hydrogen bonds · protein-protein
- C–D · 967 Ų buried · 24 hydrogen bonds · protein-protein
- A–C · 133 Ų buried · 0 hydrogen bonds · protein-protein
- B–D · 125 Ų buried · 1 hydrogen bond · protein-protein
- A–D · 45 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5AQL · Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site… · the same entry in another collection · chain A against A, 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 0.91
- 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 0.82
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 5AQL · PDBe 5AQL · UniProt P11142 · UniProt Q99933
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