Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T99799 | Target Info | |||
| Target Name | Cholinesterase (BCHE) | ||||
| Synonyms | Pseudocholinesterase; Choline esterase II; CHE1; Butyrylcholine esterase; Acylcholine acylhydrolase | ||||
| Target Type | Successful Target | ||||
| Gene Name | BCHE | ||||
| Biochemical Class | Type-B carboxylesterase/lipase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | O-Sialic Acid | Ligand Info | |||
| Canonical SMILES | CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O | ||||
| InChI | 1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1 | ||||
| InChIKey | SQVRNKJHWKZAKO-YRMXFSIDSA-N | ||||
| PubChem Compound ID | 444885 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7AWG Crystal structure of human butyrylcholinesterase in complex with (2-((1-(benzenesulfonyl)-1H-indol-4-yl)oxy)ethyl)(benzyl)amine | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
IIIATKNGKV
13 RGMQLTVFGG23 TVTAFLGIPY33 AQPPLGRLRF43 KKPQSLTKWS53 DIWNATKYAN 63 SCCQNIDQSF73 PGFHGSEMWN83 PNTDLSEDCL93 YLNVWIPAPK103 PKNATVLIWI 113 YGGGFQTGTS123 SLHVYDGKFL133 ARVERVIVVS143 MNYRVGALGF153 LALPGNPEAP 163 GNMGLFDQQL173 ALQWVQKNIA183 AFGGNPKSVT193 LFGESAGAAS203 VSLHLLSPGS 213 HSLFTRAILQ223 SGSFNAPWAV233 TSLYEARNRT243 LNLAKLTGCS253 RENETEIIKC 263 LRNKDPQEIL273 LNEAFVVPYG283 TPLSVNFGPT293 VDGDFLTDMP303 DILLELGQFK 313 KTQILVGVNK323 DEGTAFLVYG333 APGFSKDNNS343 IITRKEFQEG353 LKIFFPGVSE 363 FGKESILFHY373 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
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| PDB ID: 7BO3 Human Butyrylcholinesterase in complex with N-(2-(1H-Indol-3-yl)ethyl)-2-cycloheptyl-N-methylethan-1-amine | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [2] |
| PDB Sequence |
IIIATKNGKV
13 RGMQLTVFGG23 TVTAFLGIPY33 AQPPLGRLRF43 KKPQSLTKWS53 DIWNATKYAN 63 SCCQNIDQSF73 PGFHGSEMWN83 PNTDLSEDCL93 YLNVWIPAPK103 PKNATVLIWI 113 YGGGFQTGTS123 SLHVYDGKFL133 ARVERVIVVS143 MNYRVGALGF153 LALPGNPEAP 163 GNMGLFDQQL173 ALQWVQKNIA183 AFGGNPKSVT193 LFGESAGAAS203 VSLHLLSPGS 213 HSLFTRAILQ223 SGSFNAPWAV233 TSLYEARNRT243 LNLAKLTGCS253 RENETEIIKC 263 LRNKDPQEIL273 LNEAFVVPYG283 TPLSVNFGPT293 VDGDFLTDMP303 DILLELGQFK 313 KTQILVGVNK323 DEGTAFLVYG333 APGFSKDNNS343 IITRKEFQEG353 LKIFFPGVSE 363 FGKESILFHY373 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
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| PDB ID: 7AMZ Crystal structure of human Butyrylcholinesterase in complex with N-((2S,3R)-4-((2,2-dimethylpropyl)amino)-3-hydroxy-1-phenylbutan-2-yl)-2,2-diphenylacetamide | ||||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [3] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 GTVTAFLGIP32 YAQPPLGRLR42 FKKPQSLTKW52 SDIWNATKYA 62 NSCCQNIDQS72 FPGFHGSEMW82 NPNTDLSEDC92 LYLNVWIPAP102 KPKNATVLIW 112 IYGGGFQTGT122 SSLHVYDGKF132 LARVERVIVV142 SMNYRVGALG152 FLALPGNPEA 162 PGNMGLFDQQ172 LALQWVQKNI182 AAFGGNPKSV192 TLFGESAGAA202 SVSLHLLSPG 212 SHSLFTRAIL222 QSGSFNAPWA232 VTSLYEARNR242 TLNLAKLTGC252 SRENETEIIK 262 CLRNKDPQEI272 LLNEAFVVPY282 GTPLSVNFGP292 TVDGDFLTDM302 PDILLELGQF 312 KKTQILVGVN322 KDEGTAFLVY332 GAPGFSKDNN342 SIITRKEFQE352 GLKIFFPGVS 362 EFGKESILFH372 YTDWVDDQRP382 ENYREALGDV392 VGDYNFICPA402 LEFTKKFSEW 412 GNNAFFYYFE422 HRSSKLPWPE432 WMGVMHGYEI442 EFVFGLPLER452 RDQYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPQE482 TQNQSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKV
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| PDB ID: 7BO4 Human Butyrylcholinesterase in complex with 3-(2-(butyl(2-cycloheptylethyl)amino)ethyl)-1H-indol-6-ol | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [2] |
| PDB Sequence |
IIIATKNGKV
13 RGMQLTVFGG23 TVTAFLGIPY33 AQPPLGRLRF43 KKPQSLTKWS53 DIWNATKYAN 63 SCCQNIDQSF73 PGFHGSEMWN83 PNTDLSEDCL93 YLNVWIPAPK103 PKNATVLIWI 113 YGGGFQTGTS123 SLHVYDGKFL133 ARVERVIVVS143 MNYRVGALGF153 LALPGNPEAP 163 GNMGLFDQQL173 ALQWVQKNIA183 AFGGNPKSVT193 LFGESAGAAS203 VSLHLLSPGS 213 HSLFTRAILQ223 SGSFNAPWAV233 TSLYEARNRT243 LNLAKLTGCS253 RENETEIIKC 263 LRNKDPQEIL273 LNEAFVVPYG283 TPLSVNFGPT293 VDGDFLTDMP303 DILLELGQFK 313 KTQILVGVNK323 DEGTAFLVYG333 APGFSKDNNS343 IITRKEFQEG353 LKIFFPGVSE 363 FGKESILFHY373 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SIA or .SIA2 or .SIA3 or :3SIA;style chemicals stick;color identity;select .A:76 or .A:339 or .A:340 or .A:429 or .A:430 or .A:431; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Development and crystallography-aided SAR studies of multifunctional BuChE inhibitors and 5-HT(6)R antagonists with beta-amyloid anti-aggregation properties. Eur J Med Chem. 2021 Dec 5;225:113792. | ||||
| REF 2 | From tryptophan-based amides to tertiary amines: Optimization of a butyrylcholinesterase inhibitor series. Eur J Med Chem. 2022 Apr 15;234:114248. | ||||
| REF 3 | Discovery of multifunctional anti-Alzheimer's agents with a unique mechanism of action including inhibition of the enzyme butyrylcholinesterase and Gamma-aminobutyric acid transporters. Eur J Med Chem. 2021 Jun 5;218:113397. | ||||
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