MolNFT v1 · #62588 · protein

Structure of E203H mutant of E.COLI cl-/H+ antiporter, clc-EC1

3EJY · H(+)/CL(-) exchange transporter clca: “Structure of E203H mutant of E.COLI cl-/H+ antiporter, clc-EC1”. X-ray diffraction, 1 ligand (BR), 17 pockets (best druggability 0.80). MolNFT v1 #62588 on GenesisL1: 3D structure, binding…

PDB: 3EJY
Type: protein
Length: 1,748 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: H(+)/CL(-) exchange transporter clca; Fab fragment, heavy chain; Fab fragment, light chain
UniProt: P37019
Ligands: BR
Pockets: 17 · best druggability 0.80

Structure

x-ray diffraction · 4 distinct chains · 51% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	H(+)/CL(-) exchange transporter clca	protein	444	74% helix, 0% strand	P37019
B	H(+)/CL(-) exchange transporter clca	protein	440	74% helix, 0% strand	P37019
C, E	Fab fragment, heavy chain	protein	221	3% helix, 51% strand	—
D, F	Fab fragment, light chain	protein	211	4% helix, 47% 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

17 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	471	0.80	0.87	58	empty
2	636	0.74	0.81	63	empty
3	425	0.69	0.80	34	empty
4	334	0.68	0.82	33	BR
5	303	0.66	0.82	32	BR

Interfaces

11 interfaces between chains.

A–B · 3385 Å² buried · 33 hydrogen bonds · protein-protein
C–D · 2005 Å² buried · 18 hydrogen bonds · protein-protein
E–F · 1926 Å² buried · 21 hydrogen bonds · protein-protein
B–E · 494 Å² buried · 5 hydrogen bonds · protein-protein
A–C · 483 Å² buried · 6 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 disulfide (disulfide).

Compared structures

3EJY · Structure of E203H mutant of E.coli Cl-/H+ antiporter, CLC-ec1 · 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 3EJY · PDBe 3EJY · UniProt P37019

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