MolNFT v1 · #38584 · protein
Crystal structure of E148A mutant of clc-EC1 in secn-
2H2S · Clc cl transporter: “Crystal structure of E148A mutant of clc-EC1 in secn-”. X-ray diffraction, 1 ligand (SEK), 18 pockets (best druggability 0.77). MolNFT v1 #38584 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2H2S
- Type
- protein
- Length
- 1,749 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Clc cl transporter; Fab fragment, heavy chain; Fab fragment, light chain
- UniProt
- P37019
- Ligands
- SEK
- Pockets
- 18 · best druggability 0.77
Structure
x-ray diffraction · 4 distinct chains · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Clc cl transporter | protein | 444 | 72% helix, 0% strand | P37019 |
| B | Clc cl transporter | protein | 441 | 72% helix, 0% strand | P37019 |
| C, E | Fab fragment, heavy chain | protein | 221 | 3% helix, 47% strand | — |
| D, F | Fab fragment, light chain | protein | 211 | 4% helix, 40% strand | — |
Ligands and binding sites
- SEK · Selenocyanate ion · ion · 6 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, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 559 | 0.77 | 0.83 | 64 | empty |
| 2 | 304 | 0.75 | 0.88 | 31 | empty |
| 3 | 294 | 0.75 | 0.87 | 35 | empty |
| 4 | 519 | 0.75 | 0.83 | 59 | empty |
| 5 | 326 | 0.65 | 0.81 | 30 | SEK |
Interfaces
11 interfaces between chains.
- A–B · 3500 Ų buried · 35 hydrogen bonds · protein-protein
- C–D · 2039 Ų buried · 21 hydrogen bonds · protein-protein
- E–F · 1880 Ų buried · 18 hydrogen bonds · protein-protein
- B–E · 501 Ų buried · 6 hydrogen bonds · protein-protein
- A–C · 444 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 2H2S · Crystal Structure of E148A mutant of CLC-ec1 in SeCN- · 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 2H2S · PDBe 2H2S · UniProt P37019
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.