MolNFT v1 · #85336 · protein

X-ray structure of a pentameric ligand gated ion channel from erwinia chrysanthemi (elic) in complex with bromoflurazepam

4A98 · Cys-loop ligand-gated ion channel: “X-ray structure of a pentameric ligand gated ion channel from erwinia chrysanthemi (elic) in complex with…”. X-ray diffraction, 1 ligand (BFZ), 20 pockets (best druggability 0.84). MolNFT v1…

PDB: 4A98
Type: protein
Length: 3,070 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: BFZ
Pockets: 20 · best druggability 0.84

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 34% 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	307	30% helix, 34% strand	P0C7B7

Ligands and binding sites

BFZ · 7-bromo-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one · ligand · 10 copies · chains A, E, B, C, D, F, J, G, H, I

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	865	0.84	0.86	87	BFZ
2	948	0.83	0.84	90	BFZ
3	1037	0.83	0.84	101	BFZ
4	856	0.82	0.84	83	BFZ
5	989	0.82	0.83	90	BFZ

Interfaces

14 interfaces between chains.

B–C · 2618 Å² buried · 18 hydrogen bonds · protein-protein
G–H · 2613 Å² buried · 20 hydrogen bonds · protein-protein
H–I · 2613 Å² buried · 20 hydrogen bonds · protein-protein
C–D · 2608 Å² buried · 19 hydrogen bonds · protein-protein
A–B · 2592 Å² buried · 20 hydrogen bonds · protein-protein

Compared structures

4A98 · X-ray structure of a pentameric ligand gated ion channel from Erwinia chrysanthemi (ELIC)… · the same entry in another collection · chain J against J, TM-score 1.00
P0C7B7 · AlphaFold monomer V2.0 prediction for cys-loop ligand-gated ion channel (P0C7B7) · a predicted model of the same protein · chain J 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 4A98 · PDBe 4A98 · UniProt P0C7B7

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