MolNFT v1 · #90575 · protein
Structure of the N- and C-terminal trimmed clc-EC1 cl-/H+ antiporter and Fab complex
4ENE · H(+)/CL(-) exchange transporter clca: “Structure of the N- and C-terminal trimmed clc-EC1 cl-/H+ antiporter and Fab complex”. X-ray diffraction, 2 ligands (GLC, CL), 20 pockets (best druggability 0.83). MolNFT v1 #90575 on…
- PDB
- 4ENE
- 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; Heavy chain of Fab fragment; Light chain of Fab…
- UniProt
- P37019
- Ligands
- GLC, CL
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 5 distinct chains · 46% helix, 22% 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 | 77% helix, 0% strand | P37019 |
| C | Heavy chain of Fab fragment | protein | 222 | 4% helix, 52% strand | — |
| D, F | Light chain of Fab fragment | protein | 211 | 5% helix, 51% strand | — |
| E | Heavy chain of Fab fragment | protein | 221 | 4% helix, 52% strand | — |
Ligands and binding sites
- GLC · alpha-D-glucopyranose · sugar · 6 copies · chains A, B
- CL · Chloride ion · ion · 5 copies · chains A, B
- DMU · Decyl-beta-D-maltopyranoside · additive · 6 copies · chains A, B, C, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 611 | 0.83 | 0.88 | 62 | GLC, CL |
| 2 | 848 | 0.78 | 0.81 | 68 | empty |
| 3 | 350 | 0.69 | 0.82 | 31 | CL |
| 4 | 341 | 0.67 | 0.81 | 32 | CL |
| 5 | 308 | 0.62 | 0.79 | 48 | empty |
Interfaces
11 interfaces between chains.
- A–B · 3570 Ų buried · 44 hydrogen bonds · protein-protein
- C–D · 1909 Ų buried · 17 hydrogen bonds · protein-protein
- E–F · 1896 Ų buried · 14 hydrogen bonds · protein-protein
- B–E · 511 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 467 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 4ENE · Structure of the N- and C-terminal trimmed ClC-ec1 Cl-/H+ antiporter and Fab Complex · the same entry in another collection · chain E against E, 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 4ENE · PDBe 4ENE · UniProt P37019
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