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 | Thiocysteine | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)N)SS | ||||
| InChI | 1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 | ||||
| InChIKey | XBKONSCREBSMCS-REOHCLBHSA-N | ||||
| PubChem Compound ID | 165331 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2WSL Aged Form of Human Butyrylcholinesterase Inhibited by Tabun Analogue TA4 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 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 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
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| PDB ID: 1XLW Diethylphosphorylated Butyrylcholinesterase (Nonaged) Obtained By Reaction With Echothiophate | ||||||
| Method | X-ray diffraction | Resolution | 2.10 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 YGNPQETQNQ486 STSWPVFKST496 EQKYLTLNTE506 STRIMTKLRA 516 QQCRFWTSFF526 PKV
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| PDB ID: 1XLU X-Ray Structure Of Di-Isopropyl-Phosphoro-Fluoridate (Dfp) Inhibited Butyrylcholinesterase after Aging | ||||||
| Method | X-ray diffraction | Resolution | 2.20 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 YGNPQETQNQ486 STSWPVFKST496 EQKYLTLNTE506 STRIMTKLRA 516 QQCRFWTSFF526 PKV
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| PDB ID: 1XLV Ethylphosphorylated Butyrylcholinesterase (Aged) Obtained By Reaction With Echothiophate | ||||||
| Method | X-ray diffraction | Resolution | 2.25 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 YGNPQETQNQ486 STSWPVFKST496 EQKYLTLNTE506 STRIMTKLRA 516 QQCRFWTSFF526 PKV
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Click to Show 3D Structure of This Binding Site
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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 | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CSS or .CSS2 or .CSS3 or :3CSS;style chemicals stick;color identity;select .A:64 or .A:65 or .A:67 or .A:68 or .A:88 or .A:89 or .A:90 or .A:92 or .A:119 or .A:148 or .A:151 or .A:269 or .A:273; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure-activity analysis of aging and reactivation of human butyrylcholinesterase inhibited by analogues of tabun. Biochem J. 2009 Jun 12;421(1):97-106. | ||||
| REF 2 | 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 3 | Mechanisms of cholinesterase inhibition by inorganic mercury. FEBS J. 2007 Apr;274(7):1849-61. | ||||
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