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Structure of clc-EC1 deltanc construct in 20MM bromide

Analyse Structure of clc-EC1 deltanc construct in 20MM bromide in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4KK6
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, heavy chain; Fab, light chain
UniProt: P37019
Ligands: BR
Pockets: 19 · best druggability 0.75

Structure

x-ray diffraction · 4 distinct chains · 52% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	H(+)/CL(-) exchange transporter clca	protein	443	75% helix, 0% strand	P37019
B	H(+)/CL(-) exchange transporter clca	protein	441	74% helix, 0% strand	P37019
C, E	Fab, heavy chain	protein	221	4% helix, 54% strand	—
D, F	Fab, light chain	protein	211	6% helix, 49% 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

19 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	574	0.75	0.82	60	empty
2	278	0.75	0.88	34	empty
3	288	0.73	0.86	33	empty
4	361	0.70	0.83	36	empty
5	331	0.69	0.83	33	BR

Interfaces

11 interfaces between chains.

A–B · 3593 Å² buried · 37 hydrogen bonds · protein-protein
C–D · 1948 Å² buried · 15 hydrogen bonds · protein-protein
E–F · 1922 Å² buried · 18 hydrogen bonds · protein-protein
B–E · 505 Å² buried · 7 hydrogen bonds · protein-protein
A–C · 470 Å² buried · 7 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 disulfide (disulfide).

Compared structures

4KK6 · Structure of CLC-ec1 deltaNC construct in 20mM Bromide · 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 4KK6 · PDBe 4KK6 · UniProt P37019

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