Structure of PDB 5dyw Chain A Binding Site BS03

Receptor Information
>5dyw 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 ID5HF
InChIInChI=1S/C26H32N2O3S/c1-31-17-16-28(32(29,30)26-14-13-24-11-5-6-12-25(24)18-26)21-23-10-7-15-27(20-23)19-22-8-3-2-4-9-22/h2-6,8-9,11-14,18,23H,7,10,15-17,19-21H2,1H3/t23-/m0/s1
InChIKeyNIHBOOKOQZGYSF-QHCPKHFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COCCN(C[C@H]1CCCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385COCCN(C[C@H]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385COCCN(C[CH]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 1.9.2COCCN(CC1CCCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3
ACDLabs 12.01C4N(Cc1ccccc1)CC(CN(CCOC)S(=O)(=O)c3ccc2c(cccc2)c3)CC4
FormulaC26 H32 N2 O3 S
NameN-{[(3S)-1-benzylpiperidin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-2-sulfonamide
ChEMBL
DrugBank
ZINCZINC000584904815
PDB chain5dyw Chain A Residue 601 [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]
PDB5dyw Development of an in-vivo active reversible butyrylcholinesterase inhibitor.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N68 G116 G117 Q119 T120 S198 W231 S287 F329 F398 W430
Binding residue
(residue number reindexed from 1)		N66 G114 G115 Q117 T118 S196 W229 S285 F327 F396 W428
Annotation score1
Binding affinityMOAD: ic50=4.9nM
PDBbind-CN: -logKd/Ki=8.31,IC50=4.9nM
BindingDB: IC50=4.9nM
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:5dyw, PDBe:5dyw, PDBj:5dyw
PDBsum5dyw
PubMed28000737
UniProtP06276|CHLE_HUMAN Cholinesterase (Gene Name=BCHE)

[Back to BioLiP]