Structure of PDB 4b80 Chain A Binding Site BS01

Receptor Information
>4b80 Chain A (length=538) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPP
EPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLN
VWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMN
YRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLF
GESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATL
LARLVGCPGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVD
GDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLI
SRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGD
HNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFI
FGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYT
TAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSA
Ligand information
Ligand IDA36
InChIInChI=1S/C13H21FN2O2S/c1-3-16(4-2)10-9-15-19(17,18)11-12-5-7-13(14)8-6-12/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyUKOZIEJMLUYTMK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1)CS(=O)(=O)NCCN(CC)CC
OpenEye OEToolkits 1.7.6CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)F
CACTVS 3.370CCN(CC)CCN[S](=O)(=O)Cc1ccc(F)cc1
FormulaC13 H21 F N2 O2 S
NameN-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulfonamide
ChEMBLCHEMBL3087807
DrugBank
ZINC
PDB chain4b80 Chain A Residue 1543 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4b80 Divergent structure-activity relationships of structurally similar acetylcholinesterase inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W86 Y124 Y337 F338 Y341
Binding residue
(residue number reindexed from 1)		W86 Y124 Y333 F334 Y337
Annotation score1
Binding affinityMOAD: ic50=40uM
PDBbind-CN: -logKd/Ki=4.40,IC50=40uM
BindingDB: IC50=40000nM
Enzymatic activity
Catalytic site (original residue number in PDB) G121 G122 G154 S203 A204 G242 F297 F299 E334 H447
Catalytic site (residue number reindexed from 1) G121 G122 G154 S203 A204 G242 F293 F295 E330 H443
Enzyme Commision number 3.1.1.7: acetylcholinesterase.
Gene Ontology
Molecular Function
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:0001919 regulation of receptor recycling
GO:0002076 osteoblast development
GO:0006581 acetylcholine catabolic process
GO:0007155 cell adhesion
GO:0031623 receptor internalization
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:0005794 Golgi apparatus
GO:0005886 plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0031594 neuromuscular junction
GO:0045202 synapse
GO:0048471 perinuclear region of cytoplasm
GO:0098552 side of membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4b80, PDBe:4b80, PDBj:4b80
PDBsum4b80
PubMed23984975
UniProtP21836|ACES_MOUSE Acetylcholinesterase (Gene Name=Ache)

[Back to BioLiP]