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 | Cysteine Sulfenic Acid | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)N)SO | ||||
| InChI | 1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 | ||||
| InChIKey | FXIRVRPOOYSARH-REOHCLBHSA-N | ||||
| PubChem Compound ID | 165339 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5DYT Crystal structure of human butyrylcholinesterase in complex with N-((1-benzylpiperidin-3-yl)methyl)-N-methylnaphthalene-2-sulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [1] |
| PDB Sequence |
DIIIATKNGK
12 VRGMNLTVFG22 GTVTAFLGIP32 YAQPPLGRLR42 FKKPQSLTKW52 SDIWNATKYA 62 NSCQNIDQSF73 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 DNYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPNET483 QNNSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
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| PDB ID: 5DYY Crystal structure of human butyrylcholinesterase in complex with N-((1-benzylpiperidin-3-yl)methyl)naphthalene-2-sulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [1] |
| PDB Sequence |
DIIIATKNGK
12 VRGMNLTVFG22 GTVTAFLGIP32 YAQPPLGRLR42 FKKPQSLTKW52 SDIWNATKYA 62 NSCQNIDQSF73 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 DNYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPNET483 QNNSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Development of an in-vivo active reversible butyrylcholinesterase inhibitor. Sci Rep. 2016 Dec 21;6:39495. | ||||
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