Structure of PDB 6u34 Chain B Binding Site BS01

Receptor Information

>6u34 Chain B (length=540) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPK
QPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWT
PYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRV
GAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGES
AGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAH
LVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVV
DGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESL
ISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVG
DHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEF
IFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPY
TAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSAT

Ligand information

Ligand ID

PQV

InChI

InChI=1S/C10H19N3O2/c14-10(9-12-15)11-5-8-13-6-3-1-2-4-7-13/h9,15H,1-8H2,(H,11,14)/b12-9+

InChIKey

VIABFASHQHHYNB-FMIVXFBMSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	C1CCCN(CC1)CCNC(=O)C=NO
OpenEye OEToolkits 2.0.7	C1CCCN(CC1)CCNC(=O)/C=N/O
CACTVS 3.385	ON=CC(=O)NCCN1CCCCCC1
CACTVS 3.385	O/N=C/C(=O)NCCN1CCCCCC1
ACDLabs 12.01	C1N(CCCCC1)CCNC(\C=N\O)=O

Formula

C10 H19 N3 O2

Name

(2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide

PDB chain

6u34 Chain B Residue 604 [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	6u34 Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
Resolution	2.4 Å
Binding residue (original residue number in PDB)	W86 G121 Y124 E202 Y337 F338 H447
Binding residue (residue number reindexed from 1)	W83 G118 Y121 E199 Y334 F335 H444
Annotation score	1
Binding affinity	MOAD: Ki=157uM

Enzymatic activity

Catalytic site (original residue number in PDB)	G121 G122 S203 A204 E334 H447
Catalytic site (residue number reindexed from 1)	G118 G119 S200 A201 E331 H444
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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Biological Process

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Cellular Component

External links

PDB	RCSB:6u34, PDBe:6u34, PDBj:6u34
PDBsum	6u34
PubMed	32019865
UniProt	P22303\|ACES_HUMAN Acetylcholinesterase (Gene Name=ACHE)

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