Structure of PDB 5dyy Chain A Binding Site BS02

Receptor Information
>5dyy Chain A (length=527) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKW
SDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAP
KPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALG
FLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAA
SVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGC
SRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDM
PDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQE
GLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPA
LEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLER
RDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLT
LNTESTRIMTKLRAQQCRFWTSFFPKV
Ligand information
Ligand ID5HH
InChIInChI=1S/C23H26N2O2S/c26-28(27,23-13-12-21-10-4-5-11-22(21)15-23)24-16-20-9-6-14-25(18-20)17-19-7-2-1-3-8-19/h1-5,7-8,10-13,15,20,24H,6,9,14,16-18H2/t20-/m0/s1
InChIKeyLOOROLBHYLIWTF-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2CCC[C@H](C2)CNS(=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385O=[S](=O)(NC[C@@H]1CCCN(C1)Cc2ccccc2)c3ccc4ccccc4c3
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2CCCC(C2)CNS(=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385O=[S](=O)(NC[CH]1CCCN(C1)Cc2ccccc2)c3ccc4ccccc4c3
ACDLabs 12.01c1cc2c(cc1)cc(cc2)S(=O)(=O)NCC3CCCN(C3)Cc4ccccc4
FormulaC23 H26 N2 O2 S
NameN-{[(3R)-1-benzylpiperidin-3-yl]methyl}naphthalene-2-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain5dyy Chain A Residue 605 [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]
PDB5dyy Development of an in-vivo active reversible butyrylcholinesterase inhibitor.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		G116 G117 Q119 L286 S287 Y332
Binding residue
(residue number reindexed from 1)		G114 G115 Q117 L284 S285 Y330
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.24,IC50=56.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) G116 G117 G149 S198 A199 Y237 V288 F290 E325 H438
Catalytic site (residue number reindexed from 1) G114 G115 G147 S196 A197 Y235 V286 F288 E323 H436
Enzyme Commision number 3.1.1.8: cholinesterase.
Gene Ontology
Molecular Function
GO:0004104 cholinesterase activity

View graph for
Molecular Function
External links
PDB RCSB:5dyy, PDBe:5dyy, PDBj:5dyy
PDBsum5dyy
PubMed28000737
UniProtP06276|CHLE_HUMAN Cholinesterase (Gene Name=BCHE)

[Back to BioLiP]