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Crystal structure of a-achbp in complex with 13-desmethyl spirolide C

Analyse Crystal structure of a-achbp in complex with 13-desmethyl spirolide C in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2WZY
Type: protein
Length: 2,111 residues
Chains: 10
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Soluble acetylcholine receptor
UniProt: Q8WSF8
Ligands: SQX
Pockets: 20 · best druggability 0.75

Structure

x-ray diffraction · 7 distinct chains · 10% helix, 49% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, G, J	Soluble acetylcholine receptor	protein	212	12% helix, 46% strand	Q8WSF8
B	Soluble acetylcholine receptor	protein	213	12% helix, 52% strand	Q8WSF8
C	Soluble acetylcholine receptor	protein	213	10% helix, 46% strand	Q8WSF8
D, H	Soluble acetylcholine receptor	protein	211	9% helix, 53% strand	Q8WSF8
E	Soluble acetylcholine receptor	protein	210	10% helix, 47% strand	Q8WSF8
F	Soluble acetylcholine receptor	protein	208	10% helix, 50% strand	Q8WSF8
I	Soluble acetylcholine receptor	protein	209	8% helix, 49% strand	Q8WSF8

Ligands and binding sites

SQX · 13-desmethyl spirolide C · 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	979	0.75	0.78	78	SQX
2	875	0.73	0.77	80	SQX
3	617	0.68	0.77	49	SQX
4	618	0.68	0.77	50	SQX
5	594	0.67	0.77	44	SQX

Interfaces

12 interfaces between chains.

A–E · 1429 Å² buried · 17 hydrogen bonds · protein-protein
H–I · 1402 Å² buried · 19 hydrogen bonds · protein-protein
C–D · 1401 Å² buried · 18 hydrogen bonds · protein-protein
A–B · 1389 Å² buried · 17 hydrogen bonds · protein-protein
B–C · 1382 Å² buried · 18 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 19 disulfide (disulfide).

Compared structures

2WZY · Crystal structure of A-AChBP in complex with 13-desmethyl spirolide C · 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 2WZY · PDBe 2WZY · UniProt Q8WSF8

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