MolNFT v1 · #94690 · protein
Crystal structure of 31KD heat shock protein, VCHSP31 from vibrio cholerae
4I46 · Intracellular PROTEASE/AMIDASE: “Crystal structure of 31KD heat shock protein, VCHSP31 from vibrio cholerae”. X-ray diffraction, 17 pockets (best druggability 0.80). MolNFT v1 #94690 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4I46
- Type
- protein
- Length
- 1,686 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Intracellular PROTEASE/AMIDASE
- UniProt
- A5F0Q0
- Pockets
- 17 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Intracellular PROTEASE/AMIDASE | protein | 281 | 38% helix, 17% strand | A5F0Q0 |
Ligands and binding sites
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 6 copies · chains A, B, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1042 | 0.80 | 0.82 | 90 | empty |
| 2 | 710 | 0.73 | 0.79 | 76 | empty |
| 3 | 115 | 0.70 | 0.92 | 29 | empty |
| 4 | 250 | 0.66 | 0.83 | 48 | empty |
| 5 | 399 | 0.64 | 0.78 | 52 | empty |
Interfaces
10 interfaces between chains.
- C–D · 1115 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 1098 Ų buried · 18 hydrogen bonds · protein-protein
- E–F · 925 Ų buried · 18 hydrogen bonds · protein-protein
- C–F · 466 Ų buried · 14 hydrogen bonds · protein-protein
- B–F · 434 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4I46 · Crystal structure of 31kD Heat Shock Protein, VcHsp31 from Vibrio cholerae · the same entry in another collection · chain A against A, TM-score 1.00
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 A5F0Q0
- Elsewhere: RCSB PDB 4I46 · PDBe 4I46 · UniProt A5F0Q0
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