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 | Diethoxyphosphinylradical | Ligand Info | |||
| Canonical SMILES | CCOP(=O)OCC | ||||
| InChI | 1S/C4H11O3P/c1-3-6-8(5)7-4-2/h8H,3-4H2,1-2H3 | ||||
| InChIKey | MJUJXFBTEFXVKU-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 220224 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1XLW Diethylphosphorylated Butyrylcholinesterase (Nonaged) Obtained By Reaction With Echothiophate | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| 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 YGNPQETQNQ486 STSWPVFKST496 EQKYLTLNTE506 STRIMTKLRA 516 QQCRFWTSFF526 PKV
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| PDB ID: 2XMD G117H mutant of human butyrylcholinesterase in complex with echothiophate | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [2] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 GTVTAFLGIP32 YAQPPLGRLR42 FKKPQSLTKW52 SDIWNATKYA 62 NSCCQNIDQS72 FPGFHGSEMW82 NPNTDLSEDC92 LYLNVWIPAP102 KPKNATVLIW 112 IYGGHFQTGT122 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Role of water in aging of human butyrylcholinesterase inhibited by echothiophate: the crystal structure suggests two alternative mechanisms of aging. Biochemistry. 2005 Feb 1;44(4):1154-62. | ||||
| REF 2 | X-ray crystallographic snapshots of reaction intermediates in the G117H mutant of human butyrylcholinesterase, a nerve agent target engineered into a catalytic bioscavenger. Biochem J. 2011 Feb 15;434(1):73-82. | ||||
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