MolNFT v1 · #129107 · protein

Crystal structure of mutant achbp in complex with strychnine (T53F, Q74R, Y110A, I135S, G162E)

5OAL · Soluble acetylcholine receptor: “Crystal structure of mutant achbp in complex with strychnine (T53F, Q74R, Y110A, I135S, G162E)”. X-ray diffraction, 2 ligands (SY9, ARG), 20 pockets (best druggability 0.75). MolNFT v1 #129107 on…

PDB: 5OAL
Type: protein
Length: 3,078 residues
Chains: 15
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Soluble acetylcholine receptor
UniProt: Q8WSF8
Ligands: SY9, ARG
Pockets: 20 · best druggability 0.75

Structure

x-ray diffraction · 5 distinct chains · 7% helix, 55% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, D, F, H, I, J, K, L, M, O	Soluble acetylcholine receptor	protein	206	8% helix, 55% strand	Q8WSF8
B, C	Soluble acetylcholine receptor	protein	207	8% helix, 55% strand	Q8WSF8
E	Soluble acetylcholine receptor	protein	204	8% helix, 55% strand	Q8WSF8
G	Soluble acetylcholine receptor	protein	202	8% helix, 53% strand	Q8WSF8
N	Soluble acetylcholine receptor	protein	198	6% helix, 58% strand	Q8WSF8

Ligands and binding sites

SY9 · Strychnine · ligand · 15 copies · chains A, B, C, D, E, F, G, H, I, J, K, L, O, M, N
ARG · Arginine · ligand · chains N

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	503	0.75	0.83	51	empty
2	495	0.74	0.83	52	SY9
3	498	0.74	0.83	46	SY9
4	513	0.73	0.82	44	SY9
5	460	0.73	0.83	53	SY9

Interfaces

25 interfaces between chains.

I–J · 1414 Å² buried · 18 hydrogen bonds · protein-protein
L–M · 1363 Å² buried · 18 hydrogen bonds · protein-protein
F–J · 1348 Å² buried · 18 hydrogen bonds · protein-protein
M–N · 1341 Å² buried · 16 hydrogen bonds · protein-protein
H–I · 1332 Å² buried · 18 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 29 disulfide (disulfide).

Compared structures

5OAL · Crystal structure of mutant AChBP in complex with strychnine (T53F, Q74R, Y110A, I135S… · 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 5OAL · PDBe 5OAL · UniProt Q8WSF8

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