MolNFT v1 · #112388 · protein

X-ray crystal structure of lymnaea stagnalis acetylcholine binding protein (lsachbp) in complex with 2-thiophenylmethylene anabaseine (2TAB)

4ZJT · Acetylcholine-binding protein: “X-ray crystal structure of lymnaea stagnalis acetylcholine binding protein (lsachbp) in complex with…”. X-ray diffraction, 2 ligands (4P6, PO4), 20 pockets (best druggability 0.72). MolNFT v1 #112388…

PDB: 4ZJT
Type: protein
Length: 2,115 residues
Chains: 10
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Acetylcholine-binding protein
UniProt: P58154
Ligands: 4P6, PO4
Pockets: 20 · best druggability 0.72

Structure

x-ray diffraction · 8 distinct chains · 10% helix, 46% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, E	Acetylcholine-binding protein	protein	212	9% helix, 46% strand	P58154
B	Acetylcholine-binding protein	protein	210	10% helix, 46% strand	P58154
C	Acetylcholine-binding protein	protein	209	11% helix, 45% strand	P58154
D	Acetylcholine-binding protein	protein	214	11% helix, 45% strand	P58154
F	Acetylcholine-binding protein	protein	214	9% helix, 46% strand	P58154
G	Acetylcholine-binding protein	protein	214	9% helix, 44% strand	P58154
H	Acetylcholine-binding protein	protein	208	10% helix, 47% strand	P58154
I, J	Acetylcholine-binding protein	protein	211	9% helix, 48% strand	P58154

Ligands and binding sites

4P6 · (3E)-3-(thiophen-2-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine · ligand · 10 copies · chains A, B, C, D, E, F, G, H, I, J
PO4 · Phosphate ion · ion · 10 copies · chains A, E, B, C, D, F, G, H, I, 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	210	0.72	0.88	27	4P6
2	185	0.72	0.89	32	4P6
3	227	0.70	0.86	25	4P6
4	347	0.69	0.82	31	4P6
5	210	0.69	0.86	25	4P6

Interfaces

20 interfaces between chains.

H–I · 1635 Å² buried · 27 hydrogen bonds · protein-protein
F–G · 1634 Å² buried · 25 hydrogen bonds · protein-protein
B–C · 1628 Å² buried · 27 hydrogen bonds · protein-protein
F–J · 1587 Å² buried · 26 hydrogen bonds · protein-protein
I–J · 1587 Å² buried · 22 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 20 disulfide (disulfide).

Compared structures

4ZJT · X-ray crystal structure of Lymnaea stagnalis acetylcholine binding protein (LsAChBP) in… · the same entry in another collection · chain J against J, TM-score 1.00
P58154 · AlphaFold monomer V2.0 prediction for acetylcholine-binding protein (P58154) · a predicted model of the same protein · chain B against A, TM-score 0.94

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 P58154
Elsewhere: RCSB PDB 4ZJT · PDBe 4ZJT · UniProt P58154

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