Research workbench
Crystal structures of HSC70/BAG1 in complex with small molecule inhibitors
Analyse Crystal structures of HSC70/BAG1 in complex with small molecule inhibitors in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3FZL
- Type
- protein
- Length
- 488 residues
- Chains
- 2
- 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
- UniProt
- P11142, Q99933
- Ligands
- 3FD
- Pockets
- 4 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock cognate 71 kda protein | protein | 377 | 38% helix, 30% strand | P11142 |
| B | Bag family molecular chaperone regulator 1 | protein | 111 | 79% helix, 0% strand | Q99933 |
Ligands and binding sites
- 3FD · 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl) methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile · ligand · chains A
- 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
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 728 | 0.71 | 0.78 | 74 | TRS, 3FD |
| 2 | 112 | 0.39 | 0.75 | 20 | empty |
| 3 | 92 | 0.34 | 0.74 | 11 | empty |
| 4 | 54 | 0.33 | 0.78 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1039 Ų buried · 23 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 3FZL · Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors · 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 B against A, TM-score 0.96
- 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 3FZL · PDBe 3FZL · UniProt P11142 · UniProt Q99933
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