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Crystal structure of a-achbp in complex with pinnatoxin a

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

PDB: 4XHE
Type: protein
Length: 2,115 residues
Chains: 10
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Soluble acetylcholine receptor
UniProt: Q8WSF8
Ligands: 40P, CA, CL
Pockets: 20 · best druggability 0.67

Structure

x-ray diffraction · 7 distinct chains · 12% helix, 49% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Soluble acetylcholine receptor	protein	216	14% helix, 49% strand	Q8WSF8
B	Soluble acetylcholine receptor	protein	217	13% helix, 45% strand	Q8WSF8
C, D, J	Soluble acetylcholine receptor	protein	211	11% helix, 49% strand	Q8WSF8
E, G	Soluble acetylcholine receptor	protein	210	11% helix, 50% strand	Q8WSF8
F	Soluble acetylcholine receptor	protein	213	12% helix, 52% strand	Q8WSF8
H	Soluble acetylcholine receptor	protein	212	10% helix, 49% strand	Q8WSF8
I	Soluble acetylcholine receptor	protein	204	10% helix, 51% strand	Q8WSF8

Ligands and binding sites

40P · Pinnatoxin A · ligand · 10 copies · chains A, E, B, C, D, F, J, G, H, I
CA · Calcium ion · metal · 3 copies · chains B, D, I
CL · Chloride ion · ion · 2 copies · chains E, J

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	618	0.67	0.76	54	40P
2	630	0.67	0.76	69	40P
3	591	0.66	0.76	53	40P
4	568	0.65	0.76	47	40P
5	564	0.65	0.76	48	40P

Interfaces

14 interfaces between chains.

A–E · 1421 Å² buried · 21 hydrogen bonds · protein-protein
F–G · 1375 Å² buried · 18 hydrogen bonds · protein-protein
A–B · 1367 Å² buried · 20 hydrogen bonds · protein-protein
F–J · 1358 Å² buried · 18 hydrogen bonds · protein-protein
C–D · 1348 Å² buried · 19 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 20 disulfide (disulfide).

Compared structures

4XHE · Crystal Structure of A-AChBP in complex with pinnatoxin A · 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 4XHE · PDBe 4XHE · UniProt Q8WSF8

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