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Structure of the E148Q mutant of clc-EC1 deltanc construct in 100MM fluoride

Analyse Structure of the E148Q mutant of clc-EC1 deltanc construct in 100MM fluoride in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4KK8
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; Fab, heavy chain; Fab, light chain
UniProt: P37019
Ligands: F
Pockets: 19 · best druggability 0.75

Structure

x-ray diffraction · 4 distinct chains · 53% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	H(+)/CL(-) exchange transporter clca	protein	442	78% helix, 1% strand	P37019
B	H(+)/CL(-) exchange transporter clca	protein	443	76% helix, 0% strand	P37019
C, E	Fab, heavy chain	protein	221	3% helix, 52% strand	—
D, F	Fab, light chain	protein	211	6% helix, 48% strand	—

Ligands and binding sites

F · Fluoride ion · ion · 2 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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	667	0.75	0.81	67	empty
2	679	0.74	0.80	66	empty
3	294	0.74	0.87	31	empty
4	265	0.74	0.88	28	empty
5	321	0.68	0.82	30	empty

Interfaces

11 interfaces between chains.

A–B · 3637 Å² buried · 38 hydrogen bonds · protein-protein
C–D · 1921 Å² buried · 21 hydrogen bonds · protein-protein
E–F · 1901 Å² buried · 21 hydrogen bonds · protein-protein
B–E · 503 Å² buried · 7 hydrogen bonds · protein-protein
A–C · 474 Å² buried · 10 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 disulfide (disulfide).

Compared structures

4KK8 · Structure of the E148Q mutant of CLC-ec1 deltaNC construct in 100mM fluoride · 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 4KK8 · PDBe 4KK8 · UniProt P37019

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