MolNFT v1 · #177382 · protein

Co-crystal structure of ac-achbpp in complex with rgia

7EGR · Soluble acetylcholine receptor: “Co-crystal structure of ac-achbpp in complex with rgia”. X-ray diffraction, 1 ligand (MG), 20 pockets (best druggability 0.71). MolNFT v1 #177382 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 7EGR
Type: protein
Length: 2,158 residues
Chains: 18
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Soluble acetylcholine receptor; Rgia
UniProt: Q8WSF8
Ligands: MG
Pockets: 20 · best druggability 0.71

Structure

x-ray diffraction · 4 distinct chains · 10% helix, 49% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, D, G, H, I, J	Soluble acetylcholine receptor	protein	206	9% helix, 50% strand	Q8WSF8
B, C	Soluble acetylcholine receptor	protein	204	9% helix, 50% strand	Q8WSF8
E, F	Soluble acetylcholine receptor	protein	205	10% helix, 50% strand	Q8WSF8
K, L, M, N, O, P, R, Q	Rgia	protein	13	31% helix, 0% strand	—

Ligands and binding sites

MG · Magnesium ion · metal · 10 copies · chains A, B, K, C, D, L, E, M, G, H, P, I, J, Q, F, N, O, R

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

Pockets

20 pockets found on a 1 Å grid, 19 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	498	0.71	0.80	58	MG
2	556	0.67	0.77	55	MG
3	389	0.61	0.77	54	empty
4	393	0.61	0.76	46	empty
5	387	0.60	0.76	45	empty

Interfaces

31 interfaces between chains.

A–E · 1378 Å² buried · 18 hydrogen bonds · protein-protein
G–H · 1310 Å² buried · 16 hydrogen bonds · protein-protein
H–I · 1296 Å² buried · 16 hydrogen bonds · protein-protein
C–D · 1291 Å² buried · 14 hydrogen bonds · protein-protein
A–B · 1276 Å² buried · 24 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 27 disulfide (disulfide).

Compared structures

7EGR · Co-crystal structure of Ac-AChBPP in complex with RgIA · 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 7EGR · PDBe 7EGR · UniProt Q8WSF8

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