Structure of PDB 4tpk Chain A Binding Site BS02

Receptor Information
>4tpk 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 ID3F9
InChIInChI=1S/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3/t22-/m1/s1
InChIKeyNRBCHFHGWACYAH-JOCHJYFZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c2cc1ccccc1cc2)N(CCOC)CC5CCCN(C4Cc3ccccc3C4)C5
CACTVS 3.385COCCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4
OpenEye OEToolkits 1.9.2COCCN(CC1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4
CACTVS 3.385
OpenEye OEToolkits 1.9.2		COCCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4
FormulaC29 H34 N2 O2
NameN-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-2-carboxamide
ChEMBLCHEMBL3338394
DrugBank
ZINCZINC000012613047
PDB chain4tpk Chain A Residue 615 [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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PDB4tpk Discovery, biological evaluation, and crystal structure of a novel nanomolar selective butyrylcholinesterase inhibitor.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I69 D70 W82 G117 F329 Y332
Binding residue
(residue number reindexed from 1)		I67 D68 W80 G115 F327 Y330
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.57,Ki=2.71nM
BindingDB: IC50=21nM,Ki=2.7nM
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:4tpk, PDBe:4tpk, PDBj:4tpk
PDBsum4tpk
PubMed25226236
UniProtP06276|CHLE_HUMAN Cholinesterase (Gene Name=BCHE)

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