Structure of PDB 6h14 Chain B Binding Site BS01

Receptor Information
>6h14 Chain B (length=530) 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
KELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSSKWPLFTTKEQKFIDL
NTEPMKVHQRLRVQMCVFWNQFLPKLLNAT
Ligand information
Ligand IDFW8
InChIInChI=1S/C35H35N9O2/c45-34-25-10-7-13-28(32(25)30-14-5-6-18-44(30)34)39-35(46)40-31-20-22(15-16-36-31)29-21-43(42-41-29)19-17-37-33-23-8-1-3-11-26(23)38-27-12-4-2-9-24(27)33/h1,3,7-8,10-11,13,15-16,20-21,30H,2,4-6,9,12,14,17-19H2,(H,37,38)(H2,36,39,40,46)/t30-/m0/s1
InChIKeyBNBWNJAILLASJW-PMERELPUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(Nc1cc(ccn1)c2cn(CCNc3c4CCCCc4nc5ccccc35)nn2)Nc6cccc7C(=O)N8CCCC[CH]8c67
CACTVS 3.385O=C(Nc1cc(ccn1)c2cn(CCNc3c4CCCCc4nc5ccccc35)nn2)Nc6cccc7C(=O)N8CCCC[C@H]8c67
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c3c(n2)CCCC3)NCCn4cc(nn4)c5ccnc(c5)NC(=O)Nc6cccc7c6C8CCCCN8C7=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c3c(n2)CCCC3)NCCn4cc(nn4)c5ccnc(c5)NC(=O)Nc6cccc7c6[C@@H]8CCCCN8C7=O
FormulaC35 H35 N9 O2
Name1-[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pyridin-2-yl]urea
ChEMBLCHEMBL4443468
DrugBank
ZINC
PDB chain6h14 Chain B Residue 609 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6h14 Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		W84 Y121 W279 L282 F288 F330 F331 W432 H440
Binding residue
(residue number reindexed from 1)		W81 Y118 W276 L279 F285 F327 F328 W429 H437
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.86,Ki=13.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) G118 G119 S200 A201 E327 H440
Catalytic site (residue number reindexed from 1) G115 G116 S197 A198 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
View graph for
Cellular Component
External links
PDB RCSB:6h14, PDBe:6h14, PDBj:6h14
PDBsum6h14
PubMed30798053
UniProtP04058|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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