MolNFT v1 · #142721 · protein
Crystal structure of the E148A mutant clc-EC1 in the presence of 50MM bromoacetate
6ADC · H(+)/CL(-) exchange transporter clca: “Crystal structure of the E148A mutant clc-EC1 in the presence of 50MM bromoacetate”. X-ray diffraction, 1 ligand (BXA), 18 pockets (best druggability 0.83). MolNFT v1 #142721 on GenesisL1: 3D…
- PDB
- 6ADC
- Type
- protein
- Length
- 1,749 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
- BXA
- Pockets
- 18 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 32% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | H(+)/CL(-) exchange transporter clca | protein | 442 | 75% helix, 1% strand | P37019 |
| C | Antibody Fab fragment, heavy chain | protein | 222 | 3% helix, 52% strand | — |
| D, F | Antibody Fab fragment, light chain | protein | 211 | 5% helix, 48% strand | — |
| E | Antibody Fab fragment, heavy chain | protein | 221 | 4% helix, 52% strand | — |
Ligands and binding sites
- BXA · bromoacetic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 629 | 0.83 | 0.88 | 60 | empty |
| 2 | 663 | 0.74 | 0.80 | 60 | empty |
| 3 | 630 | 0.74 | 0.81 | 67 | empty |
| 4 | 357 | 0.68 | 0.82 | 29 | empty |
| 5 | 324 | 0.67 | 0.81 | 33 | empty |
Interfaces
11 interfaces between chains.
- A–B · 3579 Ų buried · 49 hydrogen bonds · protein-protein
- C–D · 2018 Ų buried · 18 hydrogen bonds · protein-protein
- E–F · 1925 Ų buried · 17 hydrogen bonds · protein-protein
- B–E · 487 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 459 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 6ADC · Crystal structure of the E148A mutant CLC-ec1 in the presence of 50mM bromoacetate · 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 B 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 6ADC · PDBe 6ADC · UniProt P37019
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