Research workbench
Crystal structure of HSC70/BAG1 in complex with small molecule inhibitor
Analyse Crystal structure of HSC70/BAG1 in complex with small molecule inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3LDQ
- 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
- 3P1
- Pockets
- 5 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock cognate 71 kda protein | protein | 377 | 40% helix, 29% strand | P11142 |
| B | Bag family molecular chaperone regulator 1 | protein | 111 | 80% helix, 0% strand | Q99933 |
Ligands and binding sites
- 3P1 · 8-[(quinolin-2-ylmethyl)amino]adenosine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 584 | 0.72 | 0.80 | 63 | 3P1 |
| 2 | 116 | 0.36 | 0.74 | 17 | empty |
| 3 | 63 | 0.35 | 0.77 | 15 | empty |
| 4 | 60 | 0.29 | 0.74 | 10 | empty |
| 5 | 66 | 0.27 | 0.72 | 9 | empty |
Interfaces
1 interface between chains.
- A–B · 1026 Ų buried · 22 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 3LDQ · Crystal structure of HSC70/BAG1 in complex with small molecule inhibitor · 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 0.81
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 3LDQ · PDBe 3LDQ · UniProt P11142 · UniProt Q99933
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