MolNFT v1 · #32370 · protein
Potassium channel kcsa-Fab complex in thallium with tetraethylarsonium (teas)
2BOC · Antibody Fab fragment heavy chain: “Potassium channel kcsa-Fab complex in thallium with tetraethylarsonium (teas)”. X-ray diffraction, 3 ligands (T1A, TL, CO), 6 pockets (best druggability 0.68). MolNFT v1 #32370 on GenesisL1: 3D…
- PDB
- 2BOC
- Type
- protein
- Length
- 534 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Antibody Fab fragment heavy chain; Antibody Fab fragment light chain; Potassium channel…
- UniProt
- P0A334
- Ligands
- T1A, TL, CO
- Pockets
- 6 · best druggability 0.68
Structure
x-ray diffraction · 3 distinct chains · 19% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Antibody Fab fragment heavy chain | protein | 219 | 4% helix, 48% strand | — |
| B | Antibody Fab fragment light chain | protein | 212 | 7% helix, 52% strand | — |
| C | Potassium channel kcsa | protein | 103 | 74% helix, 0% strand | P0A334 |
Ligands and binding sites
- T1A · Tetraethylarsonium ion · ligand · chains C
- TL · Thallium (I) ion · metal · 4 copies · chains C
- CO · Cobalt (II) ion · metal · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 721 | 0.68 | 0.76 | 58 | empty |
| 2 | 71 | 0.56 | 0.87 | 18 | empty |
| 3 | 70 | 0.52 | 0.85 | 16 | empty |
| 4 | 200 | 0.52 | 0.77 | 36 | empty |
| 5 | 86 | 0.37 | 0.76 | 19 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1885 Ų buried · 23 hydrogen bonds · protein-protein
- A–C · 477 Ų buried · 7 hydrogen bonds · protein-protein
- B–C · 418 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 2BOC · Potassium channel KcsA-Fab complex in thallium with tetraethylarsonium (TEAs) · 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 P0A334
- Elsewhere: RCSB PDB 2BOC · PDBe 2BOC · UniProt P0A334
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