MolNFT v1 · #172938 · protein

Crystal structure of human butyrylcholinesterase in complex with 2-{1- [4-(12-amino-3-chloro-6,7,10,11-tetrahydro-7,11- METHANOCYCLOOCTA[B]QUINOLIN-9-YL)BUTYL]-1H-1,2,3-triazol-4-yl}-N-[4- hydroxy-3-METHOXYBENZYL]ACETAMIDE

7AIY: “Crystal structure of human butyrylcholinesterase in complex with 2-{1…”. X-ray diffraction, 1 ligand (8U2), 10 pockets (best druggability 0.81). MolNFT v1 #172938 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7AIY
Type: protein
Length: 1,054 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cholinesterase
EC: 3.1.1.8
UniProt: P06276
Ligands: 8U2
Pockets: 10 · best druggability 0.81

Structure

x-ray diffraction · 1 distinct chain · 36% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Cholinesterase (EC 3.1.1.8)	protein	527	36% helix, 17% strand	P06276

Ligands and binding sites

8U2 · 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide · ligand · chains A

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

Pockets

10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	908	0.81	0.83	71	8U2
2	552	0.79	0.85	43	empty
3	453	0.63	0.77	44	empty
4	423	0.62	0.76	40	empty
5	96	0.41	0.77	16	empty

Interfaces

1 interface between chains.

A–B · 576 Å² buried · 8 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

7AIY · Crystal structure of human butyrylcholinesterase in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
P06276 · AlphaFold monomer V2.0 prediction for cholinesterase (P06276) · a predicted model of the same protein · 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 P06276
Elsewhere: RCSB PDB 7AIY · PDBe 7AIY · UniProt P06276

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