MolNFT v1 · #114649 · protein

X-ray crystal structure of aplysia californica acetylcholine binding protein (ac-achbp) Y55W in complex with 2-pyridin-3-yl-1-aza- BICYCLO[2.2.2]OCTANE; 2-(3-PYRIDYL)QUINUCLIDINE; 2-pq (ti-4699)

5BW2 · Soluble acetylcholine receptor: “X-ray crystal structure of aplysia californica acetylcholine binding protein (ac-achbp) Y55W in complex with…”. X-ray diffraction, 1 ligand (4VU), 20 pockets (best druggability 0.71). MolNFT v1…

PDB: 5BW2
Type: protein
Length: 1,033 residues
Chains: 5
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Soluble acetylcholine receptor
UniProt: Q8WSF8
Ligands: 4VU
Pockets: 20 · best druggability 0.71

Structure

x-ray diffraction · 4 distinct chains · 9% helix, 50% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Soluble acetylcholine receptor	protein	211	10% helix, 49% strand	Q8WSF8
B, D	Soluble acetylcholine receptor	protein	203	8% helix, 50% strand	Q8WSF8
C	Soluble acetylcholine receptor	protein	209	10% helix, 49% strand	Q8WSF8
E	Soluble acetylcholine receptor	protein	207	9% helix, 50% strand	Q8WSF8

Ligands and binding sites

4VU · (2R)-2-(pyridin-3-yl)-1-azabicyclo[2.2.2]octane · ligand · 4 copies · chains A, E, B, C, D

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

Pockets

20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	254	0.71	0.86	43	4VU
2	128	0.67	0.89	31	4VU
3	145	0.67	0.88	31	4VU
4	280	0.67	0.82	47	4VU
5	463	0.65	0.77	45	empty

Interfaces

5 interfaces between chains.

A–B · 1465 Å² buried · 16 hydrogen bonds · protein-protein
A–E · 1444 Å² buried · 14 hydrogen bonds · protein-protein
C–D · 1389 Å² buried · 16 hydrogen bonds · protein-protein
B–C · 1338 Å² buried · 15 hydrogen bonds · protein-protein
D–E · 1114 Å² buried · 11 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 5 disulfide (disulfide).

Compared structures

5BW2 · X-ray crystal structure of Aplysia californica acetylcholine binding protein (Ac-AChBP)… · the same entry in another collection · 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 Q8WSF8
Elsewhere: RCSB PDB 5BW2 · PDBe 5BW2 · UniProt Q8WSF8

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