Structure of PDB 1gqs Chain A Binding Site BS01

Receptor Information
>1gqs Chain A (length=532) Species: 7787 (Tetronarce californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKP
WSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPS
PRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAF
GFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGG
ASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLN
CNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPT
SLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFM
SGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICP
LMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLV
KELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFI
DLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT
Ligand information
Ligand IDSAF
InChIInChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m0/s1
InChIKeyGQZXRLWUYONVCP-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@H](N(C)C)c1cccc(O)c1
OpenEye OEToolkits 1.5.0CC(c1cccc(c1)O)N(C)C
ACDLabs 10.04Oc1cc(ccc1)C(N(C)C)C
OpenEye OEToolkits 1.5.0C[C@@H](c1cccc(c1)O)N(C)C
CACTVS 3.341C[CH](N(C)C)c1cccc(O)c1
FormulaC10 H15 N O
Name3-[(1S)-1-(DIMETHYLAMINO)ETHYL]PHENOL
ChEMBL
DrugBankDB04556
ZINCZINC000003591018
PDB chain1gqs Chain A Residue 603 [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]
PDB1gqs Kinetic and Structural Studies on the Interaction of Cholinesterases with the Anti-Alzheimer Drug Rivastigmine
Resolution3.0 Å
Binding residue
(original residue number in PDB)		W84 G118 G119 E199 F290 F331
Binding residue
(residue number reindexed from 1)		W81 G115 G116 E196 F287 F328
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.30,Ki=0.5uM
BindingDB: Ki=700nM
Enzymatic activity
Catalytic site (original residue number in PDB) G118 G119 G151 S200 A201 A239 F290 F292 E327 H440
Catalytic site (residue number reindexed from 1) G115 G116 G148 S197 A198 A236 F287 F289 E324 H437
Enzyme Commision number 3.1.1.7: acetylcholinesterase.
Gene Ontology
Molecular Function
GO:0003990 acetylcholinesterase activity
GO:0004104 cholinesterase activity
GO:0052689 carboxylic ester hydrolase activity
Biological Process
GO:0001507 acetylcholine catabolic process in synaptic cleft
GO:0006581 acetylcholine catabolic process
GO:0019695 choline metabolic process
Cellular Component
GO:0005615 extracellular space
GO:0005886 plasma membrane
GO:0043083 synaptic cleft
GO:0045202 synapse
GO:0098552 side of membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1gqs, PDBe:1gqs, PDBj:1gqs
PDBsum1gqs
PubMed11888271
UniProtP04058|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

[Back to BioLiP]