Structure of PDB 6qac Chain A Binding Site BS01

Receptor Information
>6qac Chain A (length=526) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWS
DIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPK
PKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGF
LALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAAS
VSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCS
RENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMP
DILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEG
LKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPAL
EFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERR
DQYTKAEEILSRSIVKRWANFAKYGNPQETQNQSTSWPVFKSTEQKYLTL
NTESTRIMTKLRAQQCRFWTSFFPKV
Ligand information
Ligand IDHUT
InChIInChI=1S/C25H39N3O/c1-2-3-16-26-24(18-21-19-28-23-15-9-8-14-22(21)23)25(29)27-17-10-13-20-11-6-4-5-7-12-20/h8-9,14-15,19-20,24,26,28H,2-7,10-13,16-18H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyUWVIHWQBZNJHCM-DEOSSOPVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCNC(Cc1c[nH]c2c1cccc2)C(=O)NCCCC3CCCCCC3
OpenEye OEToolkits 2.0.6CCCCN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCCCC3CCCCCC3
CACTVS 3.385CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC3CCCCCC3
CACTVS 3.385CCCCN[CH](Cc1c[nH]c2ccccc12)C(=O)NCCCC3CCCCCC3
FormulaC25 H39 N3 O
Name(2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)propanamide
ChEMBL
DrugBank
ZINC
PDB chain6qac Chain A Residue 611 [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]
PDB6qac Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Resolution2.771 Å
Binding residue
(original residue number in PDB)		W82 G117 W231 P285 L286 S287 V288 Y332
Binding residue
(residue number reindexed from 1)		W79 G114 W228 P282 L283 S284 V285 Y329
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.21,IC50=6.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) G116 G117 S198 A199 E325 H438
Catalytic site (residue number reindexed from 1) G113 G114 S195 A196 E322 H435
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:6qac, PDBe:6qac, PDBj:6qac
PDBsum6qac
PubMed30864579
UniProtP06276|CHLE_HUMAN Cholinesterase (Gene Name=BCHE)

[Back to BioLiP]