MolNFT v1 · #113813 · protein
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues
5AQO · 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, 2 ligands (CWS, CL), 13 pockets (best druggability 0.70). MolNFT v1 #113813…
- PDB
- 5AQO
- Type
- protein
- Length
- 1,480 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
- CWS, CL
- Pockets
- 13 · best druggability 0.70
Structure
x-ray diffraction · 5 distinct chains · 51% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Heat shock cognate 71 kda protein (EC 3.6.3.51) | protein | 381 | 39% helix, 29% strand | P11142 |
| B | Bag family molecular chaperone regulator 1 | protein | 112 | 79% helix, 0% strand | Q99933 |
| D | Bag family molecular chaperone regulator 1 | protein | 113 | 77% helix, 0% strand | Q99933 |
| E | Heat shock cognate 71 kda protein (EC 3.6.3.51) | protein | 382 | 38% helix, 29% strand | P11142 |
| F | Bag family molecular chaperone regulator 1 | protein | 111 | 80% helix, 0% strand | Q99933 |
Ligands and binding sites
- CWS · 6-methylquinazolin-4-amine · ligand · 3 copies · chains A, C, E
- CL · Chloride ion · ion · 3 copies · chains A, C, E
- GOL · Glycerol · additive · 21 copies · chains A, B, F, E, C, D
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 3 copies · chains A, C, E
- DMS · Dimethyl sulfoxide · additive · 3 copies · chains A, C, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 862 | 0.70 | 0.76 | 70 | GOL |
| 2 | 711 | 0.69 | 0.77 | 64 | CWS, TRS |
| 3 | 92 | 0.69 | 0.93 | 30 | TRS, DMS |
| 4 | 575 | 0.68 | 0.78 | 51 | GOL, CWS, TRS |
| 5 | 749 | 0.67 | 0.75 | 71 | GOL, CWS |
Interfaces
8 interfaces between chains.
- C–D · 969 Ų buried · 22 hydrogen bonds · protein-protein
- E–F · 959 Ų buried · 24 hydrogen bonds · protein-protein
- A–B · 936 Ų buried · 24 hydrogen bonds · protein-protein
- B–C · 289 Ų buried · 0 hydrogen bonds · protein-protein
- B–E · 217 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 5AQO · 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 D against A, TM-score 0.93
- 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 5AQO · PDBe 5AQO · UniProt P11142 · UniProt Q99933
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