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 | Butanoic Acid | Ligand Info | |||
| Canonical SMILES | CCCC(=O)O | ||||
| InChI | 1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) | ||||
| InChIKey | FERIUCNNQQJTOY-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 264 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1P0I Crystal structure of human butyryl cholinesterase | ||||||
| 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 TDWVQRPENY385 REALGDVVGD395 YNFICPALEF405 TKKFSEWGNN 415 AFFYYFEHRS425 SKLPWPEWMG435 VMHGYEIEFV445 FGLPLERRDY456 TKAEEILSRS 466 IVKRWANFAK476 YGNPQETQNQ486 STSWPVFKST496 EQKYLTLNTE506 STRIMTKLRA 516 QQCRFWTSFF526 PKV
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| PDB ID: 2J4C Structure of human Butyrylcholinesterase in complex with 10mM HgCl2 | ||||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | Yes | [2] |
| PDB Sequence |
IIIATKNGKV
13 RGMQLTVFGG23 TVTAFLGIPY33 AQPPLGRLRF43 KKPQSLTKWS53 DIWNATKYAN 63 SCQNIDQSFP74 GFHGSEMWNP84 NTDLSEDCLY94 LNVWIPAPKP104 KNATVLIWIY 114 GGGFQTGTSS124 LHVYDGKFLA134 RVERVIVVSM144 NYRVGALGFL154 ALPGNPEAPG 164 NMGLFDQQLA174 LQWVQKNIAA184 FGGNPKSVTL194 FGESAGAASV204 SLHLLSPGSH 214 SLFTRAILQS224 GSFNAPWAVT234 SLYEARNRTL244 NLAKLTGCSR254 ENETEIIKCL 264 RNKDPQEILL274 NEAFVVPYGT284 PLSVNFGPTV294 DGDFLTDMPD304 ILLELGQFKK 314 TQILVGVNKD324 EGTAFLVYGA334 PGFSKDNNSI344 ITRKEFQEGL354 KIFFPGVSEF 364 GKESILFHYT374 DWVQRPENYR386 EALGDVVGDY396 NFICPALEFT406 KKFSEWGNNA 416 FFYYFEHRSS426 KLPWPEWMGV436 MHGYEIEFVF446 GLPLERRDQY456 TKAEEILSRS 466 IVKRWANFAK476 YGNPQETQNA486 STSWPVFKST496 EQKYLTLNTE506 STRIMTKLRA 516 QQCRFWTSFF526 PKV
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of human butyrylcholinesterase and of its complexes with substrate and products. J Biol Chem. 2003 Oct 17;278(42):41141-7. | ||||
| REF 2 | Mechanisms of cholinesterase inhibition by inorganic mercury. FEBS J. 2007 Apr;274(7):1849-61. | ||||
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