Structure of PDB 4tpk Chain B Binding Site BS01

Receptor Information
>4tpk Chain B (length=524) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWS
DIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPK
PKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGF
LALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAAS
VSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCS
RENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMP
DILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEG
LKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPAL
EFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERR
DNYTKAEEILSRSIVKRWANFAKYGNPNETNSTSWPVFKSTEQKYLTLNT
ESTRIMTKLRAQQCRFWTSFFPKV
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 B Residue 611 [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)		D70 W82 W231 F329 Y332
Binding residue
(residue number reindexed from 1)		D67 W79 W228 F326 Y329
Annotation score1
Binding affinityBindingDB: 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) G113 G114 G146 S195 A196 Y234 V285 F287 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:4tpk, PDBe:4tpk, PDBj:4tpk
PDBsum4tpk
PubMed25226236
UniProtP06276|CHLE_HUMAN Cholinesterase (Gene Name=BCHE)

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