Structure of PDB 6r6v Chain A Binding Site BS02

Receptor Information
>6r6v 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 IDJU5
InChIInChI=1S/C38H45N5O3S/c1-5-42(6-2)33-16-15-30-21-34(38(45)46-35(30)22-33)36-39-32(26-47-36)25-41-17-9-10-27(23-41)24-43(19-18-40(3)4)37(44)31-14-13-28-11-7-8-12-29(28)20-31/h7-8,11-16,20-22,26-27H,5-6,9-10,17-19,23-25H2,1-4H3/t27-/m0/s1
InChIKeyGQWCXNBMVVVKQB-MHZLTWQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)c3nc(cs3)CN4CCC[C@@H](C4)CN(CCN(C)C)C(=O)c5ccc6ccccc6c5
CACTVS 3.385CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3scc(CN4CCC[CH](C4)CN(CCN(C)C)C(=O)c5ccc6ccccc6c5)n3
CACTVS 3.385CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3scc(CN4CCC[C@@H](C4)CN(CCN(C)C)C(=O)c5ccc6ccccc6c5)n3
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)c3nc(cs3)CN4CCCC(C4)CN(CCN(C)C)C(=O)c5ccc6ccccc6c5
FormulaC38 H45 N5 O3 S
Name~{N}-[[(3~{S})-1-[[2-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]-1,3-thiazol-4-yl]methyl]piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6r6v Chain A Residue 612 [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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PDB6r6v Development of potent reversible selective inhibitors of butyrylcholinesterase as fluorescent probes.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W82 G116 G117 E197 W231 L286 F329 Y332 F398 H438
Binding residue
(residue number reindexed from 1)		W79 G113 G114 E194 W228 L283 F326 Y329 F395 H435
Annotation score1
Binding affinityMOAD: Ki=88nM
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:0001540 amyloid-beta binding
GO:0003824 catalytic activity
GO:0003990 acetylcholinesterase activity
GO:0004104 cholinesterase activity
GO:0005515 protein binding
GO:0016788 hydrolase activity, acting on ester bonds
GO:0019899 enzyme binding
GO:0033265 choline binding
GO:0042802 identical protein binding
GO:0052689 carboxylic ester hydrolase activity
Biological Process
GO:0006581 acetylcholine catabolic process
GO:0006805 xenobiotic metabolic process
GO:0007584 response to nutrient
GO:0007612 learning
GO:0008285 negative regulation of cell population proliferation
GO:0009410 response to xenobiotic stimulus
GO:0014016 neuroblast differentiation
GO:0016486 peptide hormone processing
GO:0019695 choline metabolic process
GO:0043279 response to alkaloid
GO:0050783 cocaine metabolic process
GO:0050805 negative regulation of synaptic transmission
GO:0051384 response to glucocorticoid
GO:0051593 response to folic acid
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005641 nuclear envelope lumen
GO:0005783 endoplasmic reticulum
GO:0005788 endoplasmic reticulum lumen
GO:0005886 plasma membrane
GO:0072562 blood microparticle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6r6v, PDBe:6r6v, PDBj:6r6v
PDBsum6r6v
PubMed31914836
UniProtP06276|CHLE_HUMAN Cholinesterase (Gene Name=BCHE)

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