MolNFT v1 · #142719 · protein
Crystal structure of the E148D mutant clc-EC1 in 200MM bromide
6ADA · H(+)/CL(-) exchange transporter clca: “Crystal structure of the E148D mutant clc-EC1 in 200MM bromide”. X-ray diffraction, 1 ligand (BR), 19 pockets (best druggability 0.83). MolNFT v1 #142719 on GenesisL1: 3D structure, binding…
- PDB
- 6ADA
- Type
- protein
- Length
- 1,751 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- H(+)/CL(-) exchange transporter clca; Antibody Fab fragment, heavy chain; Antibody Fab…
- UniProt
- P37019
- Ligands
- BR
- Pockets
- 19 · best druggability 0.83
Structure
x-ray diffraction · 5 distinct chains · 46% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | H(+)/CL(-) exchange transporter clca | protein | 444 | 77% helix, 0% strand | P37019 |
| B | H(+)/CL(-) exchange transporter clca | protein | 442 | 75% helix, 0% strand | P37019 |
| C | Antibody Fab fragment, heavy chain | protein | 222 | 5% helix, 51% strand | — |
| D, F | Antibody Fab fragment, light chain | protein | 211 | 5% helix, 48% strand | — |
| E | Antibody Fab fragment, heavy chain | protein | 221 | 5% helix, 50% strand | — |
Ligands and binding sites
- BR · Bromide ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 606 | 0.83 | 0.88 | 57 | empty |
| 2 | 645 | 0.75 | 0.81 | 63 | empty |
| 3 | 682 | 0.75 | 0.80 | 59 | empty |
| 4 | 398 | 0.69 | 0.81 | 35 | BR |
| 5 | 354 | 0.67 | 0.81 | 31 | BR |
Interfaces
11 interfaces between chains.
- A–B · 3562 Ų buried · 37 hydrogen bonds · protein-protein
- C–D · 1930 Ų buried · 18 hydrogen bonds · protein-protein
- E–F · 1916 Ų buried · 21 hydrogen bonds · protein-protein
- B–E · 499 Ų buried · 6 hydrogen bonds · protein-protein
- A–C · 471 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 6ADA · Crystal structure of the E148D mutant CLC-ec1 in 200mM bromide · the same entry in another collection · chain F against F, TM-score 1.00
- P37019 · AlphaFold monomer V2.0 prediction for H(+)/CL(-) exchange transporter clca (P37019) · a predicted model of the same protein · 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 P37019
- Elsewhere: RCSB PDB 6ADA · PDBe 6ADA · UniProt P37019
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