MolNFT v1 · #154264 · protein

Crystal structure of the E148D/R147A/F317A mutant clc-EC1 in the presence of 20 mm nabr

6K5I · H(+)/CL(-) exchange transporter clca: “Crystal structure of the E148D/R147A/F317A mutant clc-EC1 in the presence of 20 mm nabr”. X-ray diffraction, 1 ligand (BR), 19 pockets (best druggability 0.80). MolNFT v1 #154264 on GenesisL1…

PDB: 6K5I
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; Fab fragment, heavy chain; Fab fragment, light chain
UniProt: E9TIA0
Ligands: BR
Pockets: 19 · best druggability 0.80

Structure

x-ray diffraction · 5 distinct chains · 45% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	H(+)/CL(-) exchange transporter clca	protein	444	76% helix, 0% strand	E9TIA0
B	H(+)/CL(-) exchange transporter clca	protein	442	75% helix, 0% strand	E9TIA0
C	Fab fragment, heavy chain	protein	222	3% helix, 53% strand	—
D, F	Fab fragment, light chain	protein	211	6% helix, 49% strand	—
E	Fab fragment, heavy chain	protein	221	5% helix, 53% strand	—

Ligands and binding sites

BR · Bromide 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	1192	0.80	0.81	113	empty
2	286	0.76	0.88	28	empty
3	235	0.75	0.89	29	empty
4	370	0.69	0.82	32	BR
5	337	0.68	0.82	32	BR

Interfaces

11 interfaces between chains.

A–B · 3609 Å² buried · 37 hydrogen bonds · protein-protein
C–D · 1896 Å² buried · 18 hydrogen bonds · protein-protein
E–F · 1873 Å² buried · 20 hydrogen bonds · protein-protein
B–E · 505 Å² buried · 7 hydrogen bonds · protein-protein
A–C · 478 Å² buried · 9 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 disulfide (disulfide).

Compared structures

6K5I · Crystal structure of the E148D/R147A/F317A mutant CLC-ec1 in the presence of 20 mM NaBr · the same entry in another collection · chain F against F, 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 E9TIA0
Elsewhere: RCSB PDB 6K5I · PDBe 6K5I · UniProt E9TIA0

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