Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T98711 | Target Info | |||
| Target Name | HUMAN cholinesterase (BCHE) | ||||
| Synonyms | Pseudocholinesterase; Choline esterase II; CHE1; Butyrylcholine esterase; Acylcholine acylhydrolase | ||||
| Gene Name | BCHE | ||||
| Biochemical Class | Type-B carboxylesterase/lipase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Beta-L-fucose | Ligand Info | |||
| Canonical SMILES | CC1C(C(C(C(O1)O)O)O)O | ||||
| InChI | 1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1 | ||||
| InChIKey | SHZGCJCMOBCMKK-KGJVWPDLSA-N | ||||
| PubChem Compound ID | 444863 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5LKR Human Butyrylcholinesterase complexed with N-Propargyliperidines | ||||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | No | [1] |
| PDB Sequence |
DIIIATKNGK
12 VRGMNLTVFG22 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 RDNYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPNE482 TQNNSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKVL
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| PDB ID: 4XII X-ray structure of human butyrylcholinesterase in complex with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [2] |
| PDB Sequence |
DIIIATKNGK
12 VRGMNLTVFG22 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 RDNYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPNE482 TQNNSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKVL
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | N-Propargylpiperidines with naphthalene-2-carboxamide or naphthalene-2-sulfonamide moieties: Potential multifunctional anti-Alzheimer's agents. Bioorg Med Chem. 2017 Jan 15;25(2):633-645. | ||||
| REF 2 | Structure-based development of nitroxoline derivatives as potential multifunctional anti-Alzheimer agents. Bioorg Med Chem. 2015 Aug 1;23(15):4442-4452. | ||||
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