MolNFT v1 · #107031 · protein
Crystal structure of the mixed disulfide complex of thioredoxin-like TLPAS(C110S) and copper chaperone SCOIS(C74S)
4TXO · THIOL:DISULFIDE interchange protein tlpa: “Crystal structure of the mixed disulfide complex of thioredoxin-like TLPAS(C110S) and copper chaperone…”. X-ray diffraction, 2 ligands (NA, SCN), 14 pockets (best druggability 0.81). MolNFT…
- PDB
- 4TXO
- Type
- protein
- Length
- 1,335 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- THIOL:DISULFIDE interchange protein tlpa; BLR1131 protein
- UniProt
- P43221, Q89VB6
- Ligands
- NA, SCN
- Pockets
- 14 · best druggability 0.81
Structure
x-ray diffraction · 7 distinct chains · 33% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| C | THIOL:DISULFIDE interchange protein tlpa | protein | 177 | 35% helix, 21% strand | P43221 |
| D | BLR1131 protein | protein | 159 | 29% helix, 26% strand | Q89VB6 |
| A | THIOL:DISULFIDE interchange protein tlpa | protein | 177 | 36% helix, 22% strand | P43221 |
| B, F | BLR1131 protein | protein | 158 | 30% helix, 26% strand | Q89VB6 |
| E | THIOL:DISULFIDE interchange protein tlpa | protein | 178 | 34% helix, 21% strand | P43221 |
| G | THIOL:DISULFIDE interchange protein tlpa | protein | 176 | 38% helix, 21% strand | P43221 |
| H | BLR1131 protein | protein | 152 | 31% helix, 26% strand | Q89VB6 |
Ligands and binding sites
- NA · Sodium ion · metal · 2 copies · chains A, B, G
- SCN · Thiocyanate ion · ion · 2 copies · chains C, D, A
- PEG · Di(hydroxyethyl)ether · additive · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 863 | 0.81 | 0.84 | 85 | SCN, NA |
| 2 | 1088 | 0.81 | 0.82 | 96 | empty |
| 3 | 298 | 0.64 | 0.81 | 34 | empty |
| 4 | 254 | 0.62 | 0.81 | 36 | NA |
| 5 | 50 | 0.53 | 0.89 | 16 | empty |
Interfaces
13 interfaces between chains.
- C–D · 822 Ų buried · 8 hydrogen bonds · protein-protein
- E–F · 814 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 799 Ų buried · 8 hydrogen bonds · protein-protein
- G–H · 694 Ų buried · 6 hydrogen bonds · protein-protein
- D–H · 556 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 4TXO · Crystal structure of the mixed disulfide complex of thioredoxin-like TlpAs(C110S) and… · the same entry in another collection · chain H against H, TM-score 1.00
- P43221 · AlphaFold monomer V2.0 prediction for THIOL:DISULFIDE interchange protein tlpa (P43221) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P43221
- Every structure of UniProt Q89VB6
- Elsewhere: RCSB PDB 4TXO · PDBe 4TXO · UniProt P43221 · UniProt Q89VB6
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