MolNFT v1 · #134229 · protein

X-ray structure of 2-bromoethanol bound to a pentameric ligand gated ion channel (elic) in a resting state

5SXV · Cys-loop ligand-gated ion channel: “X-ray structure of 2-bromoethanol bound to a pentameric ligand gated ion channel (elic) in a resting state”. X-ray diffraction, 1 ligand (BRJ), 20 pockets (best druggability 0.84). MolNFT v1…

PDB: 5SXV
Type: protein
Length: 3,080 residues
Chains: 10
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cys-loop ligand-gated ion channel
UniProt: P0C7B7
Ligands: BRJ
Pockets: 20 · best druggability 0.84

Structure

x-ray diffraction · 1 distinct chain · 31% helix, 33% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, E, F, G, H, I, J	Cys-loop ligand-gated ion channel	protein	308	31% helix, 33% strand	P0C7B7

Ligands and binding sites

BRJ · 2-bromoethanol · ligand · 32 copies · chains A, B, C, D, E, F, G, H, I, J
MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 10 copies · chains A, B, C, D, E, F, G, H, I, J

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	194	0.84	0.97	21	empty
2	225	0.83	0.95	25	empty
3	1182	0.82	0.83	113	BRJ
4	1115	0.82	0.83	120	BRJ
5	881	0.82	0.84	82	BRJ

Interfaces

17 interfaces between chains.

H–I · 2655 Å² buried · 28 hydrogen bonds · protein-protein
G–H · 2626 Å² buried · 19 hydrogen bonds · protein-protein
B–C · 2621 Å² buried · 24 hydrogen bonds · protein-protein
A–B · 2617 Å² buried · 24 hydrogen bonds · protein-protein
F–G · 2615 Å² buried · 23 hydrogen bonds · protein-protein

Compared structures

P0C7B7 · AlphaFold monomer V2.0 prediction for cys-loop ligand-gated ion channel (P0C7B7) · a predicted model of the same protein · chain H against A, TM-score 0.97

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 P0C7B7
Elsewhere: RCSB PDB 5SXV · PDBe 5SXV · UniProt P0C7B7

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