MolNFT v1 · #23542 · protein
MUTANT DSBA
1U3A · Thiol: disulfide interchange protein dsba: “MUTANT DSBA”. X-ray diffraction, 10 pockets (best druggability 0.80). MolNFT v1 #23542 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1U3A
- Type
- protein
- Length
- 749 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thiol: disulfide interchange protein dsba
- UniProt
- P24991
- Pockets
- 10 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 53% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D | Thiol: disulfide interchange protein dsba | protein | 187 | 53% helix, 13% strand | P24991 |
| E | Thiol: disulfide interchange protein dsba | protein | 188 | 53% helix, 13% strand | P24991 |
Ligands and binding sites
- PE5 · 3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol · additive · 2 copies · chains A, B, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 675 | 0.80 | 0.85 | 79 | PE5 |
| 2 | 724 | 0.80 | 0.84 | 82 | PE5 |
| 3 | 845 | 0.72 | 0.77 | 60 | empty |
| 4 | 137 | 0.52 | 0.80 | 20 | empty |
| 5 | 195 | 0.50 | 0.76 | 27 | empty |
Interfaces
4 interfaces between chains.
- D–E · 1130 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 1072 Ų buried · 8 hydrogen bonds · protein-protein
- B–E · 246 Ų buried · 1 hydrogen bond · protein-protein
- A–E · 47 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 1U3A · mutant DsbA · 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 P24991
- Elsewhere: RCSB PDB 1U3A · PDBe 1U3A · UniProt P24991
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