Structure of PDB 6g4m Chain A Binding Site BS01

Receptor Information
>6g4m 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 IDDQ5
InChIInChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+
InChIKeyWBLSVMZKFSZDDW-MFKUBSTISA-N
SMILES
SoftwareSMILES
CACTVS 3.385O\N=C\c1nc(CCCCNc2c3CCCCc3nc4ccccc24)ccc1O
CACTVS 3.385ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccccc24)ccc1O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)C=NO)O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)/C=N/O)O
FormulaC23 H26 N4 O2
Name2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol
ChEMBLCHEMBL3234588
DrugBank
ZINCZINC000169310262
PDB chain6g4m Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6g4m Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents.
Resolution2.63 Å
Binding residue
(original residue number in PDB)		Y70 W279 Y334 G335
Binding residue
(residue number reindexed from 1)		Y67 W276 Y331 G332
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.60,IC50=0.25uM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6g4m, PDBe:6g4m, PDBj:6g4m
PDBsum6g4m
PubMed30125110
UniProtP04058|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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