MolNFT v1 · #100282 · protein
Y78 ester mutant of kcsa in high K+
4MSW · Antibody Fab fragment heavy chain: “Y78 ester mutant of kcsa in high K+”. X-ray diffraction, 3 ligands (TYF, DGA, K), 6 pockets (best druggability 0.68). MolNFT v1 #100282 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4MSW
- Type
- protein
- Length
- 533 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; PH-gated potassium…
- UniProt
- P0A334
- Ligands
- TYF, DGA, K
- 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 | 5% helix, 50% strand | — |
| B | Antibody Fab fragment light chain | protein | 212 | 6% helix, 50% strand | — |
| C | PH-gated potassium channel kcsa | protein | 102 | 75% helix, 0% strand | P0A334 |
Ligands and binding sites
- TYF · (2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid · ligand · chains C
- DGA · Diacyl glycerol · ligand · chains C
- K · Potassium ion · metal · 6 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 716 | 0.68 | 0.76 | 57 | empty |
| 2 | 55 | 0.51 | 0.87 | 22 | empty |
| 3 | 143 | 0.49 | 0.78 | 32 | empty |
| 4 | 69 | 0.47 | 0.84 | 18 | empty |
| 5 | 67 | 0.46 | 0.83 | 18 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1879 Ų buried · 21 hydrogen bonds · protein-protein
- A–C · 480 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 439 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide, 2 covalent (disulfide, covalent ligand).
Compared structures
- 4MSW · Y78 ester mutant of KcsA in high K+ · 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 4MSW · PDBe 4MSW · UniProt P0A334
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