Structure of PDB 5dyt Chain A Binding Site BS03

Receptor Information
>5dyt 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 ID5HB
InChIInChI=1S/C24H28N2O2S/c1-25(29(27,28)24-14-13-22-11-5-6-12-23(22)16-24)17-21-10-7-15-26(19-21)18-20-8-3-2-4-9-20/h2-6,8-9,11-14,16,21H,7,10,15,17-19H2,1H3/t21-/m0/s1
InChIKeyBZENTEFFWGJVPW-NRFANRHFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C4N(Cc1ccccc1)CC(CN(C)S(=O)(=O)c3ccc2c(cccc2)c3)CC4
OpenEye OEToolkits 1.9.2CN(CC1CCCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 1.9.2CN(C[C@@H]1CCCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385CN(C[C@@H]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385CN(C[CH]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3
FormulaC24 H28 N2 O2 S
NameN-{[(3R)-1-benzylpiperidin-3-yl]methyl}-N-methylnaphthalene-2-sulfonamide
ChEMBL
DrugBank
ZINCZINC000584904767
PDB chain5dyt Chain A Residue 616 [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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PDB5dyt Development of an in-vivo active reversible butyrylcholinesterase inhibitor.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		G116 G117 Q119 S198 W231 S287 F329 F398 H438
Binding residue
(residue number reindexed from 1)		G114 G115 Q117 S196 W229 S285 F327 F396 H436
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.60,IC50=25nM
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:5dyt, PDBe:5dyt, PDBj:5dyt
PDBsum5dyt
PubMed28000737
UniProtP06276|CHLE_HUMAN Cholinesterase (Gene Name=BCHE)

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