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Crystal structure of the E148Q mutant of ecclc, Fab complexed in absence of bound ions

Analyse Crystal structure of the E148Q mutant of ecclc, Fab complexed in absence of… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2EXY
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 fragment (heavy chain); Fab fragment (light…
UniProt: P37019
Pockets: 16 · best druggability 0.84

Structure

x-ray diffraction · 4 distinct chains · 48% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	H(+)/CL(-) exchange transporter clca	protein	444	68% helix, 0% strand	P37019
B	H(+)/CL(-) exchange transporter clca	protein	441	68% helix, 0% strand	P37019
C, E	Fab fragment (heavy chain)	protein	221	4% helix, 50% strand	—
D, F	Fab fragment (light chain)	protein	211	6% helix, 47% strand	—

Pockets

16 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	630	0.84	0.88	60	empty
2	607	0.74	0.81	62	empty
3	652	0.72	0.79	60	empty
4	299	0.64	0.81	32	empty
5	265	0.63	0.81	33	empty

Interfaces

11 interfaces between chains.

A–B · 3576 Å² buried · 39 hydrogen bonds · protein-protein
E–F · 1905 Å² buried · 20 hydrogen bonds · protein-protein
C–D · 1888 Å² buried · 18 hydrogen bonds · protein-protein
B–E · 457 Å² buried · 6 hydrogen bonds · protein-protein
A–C · 449 Å² buried · 5 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 disulfide (disulfide).

Compared structures

2EXY · Crystal structure of the E148Q Mutant of EcClC, Fab complexed in absence of bound ions · 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 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 2EXY · PDBe 2EXY · UniProt P37019

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