MolNFT v1 · #40461 · protein
Potassium channel kcsa-Fab complex in barium chloride
2ITD · Antibody Fab fragment heavy chain: “Potassium channel kcsa-Fab complex in barium chloride”. X-ray diffraction, 1 ligand (BA), 6 pockets (best druggability 0.69). MolNFT v1 #40461 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 2ITD
- 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; Voltage-gated…
- UniProt
- P0A334
- Ligands
- BA
- Pockets
- 6 · best druggability 0.69
Structure
x-ray diffraction · 3 distinct chains · 18% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Antibody Fab fragment heavy chain | protein | 219 | 3% helix, 47% strand | — |
| B | Antibody Fab fragment light chain | protein | 212 | 6% helix, 51% strand | — |
| C | Voltage-gated potassium channel | protein | 103 | 73% helix, 0% strand | P0A334 |
Ligands and binding sites
- BA · Barium ion · metal · 2 copies · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 760 | 0.69 | 0.76 | 56 | empty |
| 2 | 79 | 0.54 | 0.86 | 18 | empty |
| 3 | 214 | 0.53 | 0.77 | 38 | empty |
| 4 | 60 | 0.49 | 0.86 | 19 | empty |
| 5 | 57 | 0.42 | 0.82 | 13 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1829 Ų buried · 17 hydrogen bonds · protein-protein
- A–C · 512 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 445 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 2ITD · Potassium Channel KcsA-Fab complex in Barium Chloride · 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 2ITD · PDBe 2ITD · UniProt P0A334
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