Structure of PDB 8ai7 Chain F Binding Site BS01

Receptor Information

>8ai7 Chain F (length=526) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWS
DIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPK
PKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGF
LALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAAS
VSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCS
RENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMP
DILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEG
LKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPAL
EFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERR
DQYTKAEEILSRSIVKRWANFAKYGNPQETQNQSTSWPVFKSTEQKYLTL
NTESTRIMTKLRAQQCRFWTSFFPKV

Ligand information

Ligand ID

FUC

InChI

InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1

InChIKey

SHZGCJCMOBCMKK-SXUWKVJYSA-N

SMILES

Software	SMILES
CACTVS 3.341	C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 10.04	OC1C(O)C(OC(O)C1O)C
OpenEye OEToolkits 1.5.0	CC1C(C(C(C(O1)O)O)O)O
OpenEye OEToolkits 1.5.0	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O
CACTVS 3.341	C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O

Formula

C6 H12 O5

Name

alpha-L-fucopyranose;
alpha-L-fucose;
6-deoxy-alpha-L-galactopyranose;
L-fucose;
fucose

PDB chain

8ai7 Chain C Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8ai7 Pseudo-irreversible butyrylcholinesterase inhibitors: Structure-activity relationships, computational and crystallographic study of the N-dialkyl O-arylcarbamate warhead.
Resolution	2.13 Å
Binding residue (original residue number in PDB)	K190 S191
Binding residue (residue number reindexed from 1)	K187 S188
Annotation score	1

Enzymatic activity

Enzyme Commision number

3.1.1.8: cholinesterase.

Gene Ontology

	Molecular Function
GO:0001540	amyloid-beta binding
GO:0003824	catalytic activity
GO:0003990	acetylcholinesterase activity
GO:0004104	cholinesterase activity
GO:0005515	protein binding
GO:0016788	hydrolase activity, acting on ester bonds
GO:0019899	enzyme binding
GO:0033265	choline binding
GO:0042802	identical protein binding
GO:0052689	carboxylic ester hydrolase activity

	Biological Process
GO:0006581	acetylcholine catabolic process
GO:0006805	xenobiotic metabolic process
GO:0007584	response to nutrient
GO:0007612	learning
GO:0008285	negative regulation of cell population proliferation
GO:0009410	response to xenobiotic stimulus
GO:0014016	neuroblast differentiation
GO:0016486	peptide hormone processing
GO:0019695	choline metabolic process
GO:0043279	response to alkaloid
GO:0050783	cocaine metabolic process
GO:0050805	negative regulation of synaptic transmission
GO:0051384	response to glucocorticoid
GO:0051593	response to folic acid

	Cellular Component
GO:0005576	extracellular region
GO:0005615	extracellular space
GO:0005641	nuclear envelope lumen
GO:0005783	endoplasmic reticulum
GO:0005788	endoplasmic reticulum lumen
GO:0005886	plasma membrane
GO:0072562	blood microparticle

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Cellular Component

External links

PDB	RCSB:8ai7, PDBe:8ai7, PDBj:8ai7
PDBsum	8ai7
PubMed	36586299
UniProt	P06276\|CHLE_HUMAN Cholinesterase (Gene Name=BCHE)

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