Structure of PDB 8aen Chain B Binding Site BS01

Receptor Information

>8aen Chain B (length=535) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQ
PWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTP
YPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVG
AFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESA
GAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHL
VGCPPGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFL
SDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAE
FLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVV
CPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIP
LDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQ
QYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSAT

Ligand information

Ligand ID

SIA

InChI

InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1

InChIKey

SQVRNKJHWKZAKO-YRMXFSIDSA-N

SMILES

Software	SMILES
CACTVS 3.341	CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.5.0	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
OpenEye OEToolkits 1.5.0	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
ACDLabs 10.04	O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
CACTVS 3.341	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O

Formula

C11 H19 N O9

Name

N-acetyl-alpha-neuraminic acid;
N-acetylneuraminic acid;
sialic acid;
alpha-sialic acid;
O-SIALIC ACID

PDB chain

8aen Chain E Residue 3 [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	8aen Grid-Type Quaternary Metallosupramolecular Compounds Inhibit Human Cholinesterases through Dynamic Multivalent Interactions.
Resolution	3.01 Å
Binding residue (original residue number in PDB)	R177 D306
Binding residue (residue number reindexed from 1)	R173 D298
Annotation score	1

Enzymatic activity

Enzyme Commision number

3.1.1.7: acetylcholinesterase.

Gene Ontology

	Molecular Function
GO:0001540	amyloid-beta binding
GO:0003990	acetylcholinesterase activity
GO:0004104	cholinesterase activity
GO:0005515	protein binding
GO:0005518	collagen binding
GO:0016787	hydrolase activity
GO:0017171	serine hydrolase activity
GO:0042166	acetylcholine binding
GO:0042802	identical protein binding
GO:0042803	protein homodimerization activity
GO:0043236	laminin binding
GO:0052689	carboxylic ester hydrolase activity

	Biological Process
GO:0001507	acetylcholine catabolic process in synaptic cleft
GO:0001919	regulation of receptor recycling
GO:0002076	osteoblast development
GO:0006581	acetylcholine catabolic process
GO:0007155	cell adhesion
GO:0007399	nervous system development
GO:0007416	synapse assembly
GO:0031623	receptor internalization
GO:0032223	negative regulation of synaptic transmission, cholinergic
GO:0042982	amyloid precursor protein metabolic process
GO:0050714	positive regulation of protein secretion
GO:0060041	retina development in camera-type eye
GO:0095500	acetylcholine receptor signaling pathway
GO:0120162	positive regulation of cold-induced thermogenesis

	Cellular Component
GO:0005576	extracellular region
GO:0005604	basement membrane
GO:0005615	extracellular space
GO:0005634	nucleus
GO:0005794	Golgi apparatus
GO:0005886	plasma membrane
GO:0009986	cell surface
GO:0016020	membrane
GO:0031594	neuromuscular junction
GO:0043083	synaptic cleft
GO:0045202	synapse
GO:0048471	perinuclear region of cytoplasm
GO:0098552	side of membrane

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Molecular Function

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Cellular Component

External links

PDB	RCSB:8aen, PDBe:8aen, PDBj:8aen
PDBsum	8aen
PubMed	36193860
UniProt	P22303\|ACES_HUMAN Acetylcholinesterase (Gene Name=ACHE)

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