Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Tacrine | Ligand Info | |||||
| Structure Description | Human butyrylcholinesterase in complex with tacrine | PDB:4BDS | ||||
| Method | X-ray diffraction | Resolution | 2.10 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 FGLPLERRDQ455 YTKAEEILSR 465 SIVKRWANFA475 KYGNPQETQN485 QSTSWPVFKS495 TEQKYLTLNT505 ESTRIMTKLR 515 AQQCRFWTSF525 FPKV
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| Ligand Name: Beta-L-fucose | Ligand Info | |||||
| Structure Description | Human Butyrylcholinesterase complexed with N-Propargyliperidines | PDB:5LKR | ||||
| Method | X-ray diffraction | Resolution | 2.52 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Beta-alanine | Ligand Info | |||||
| Structure Description | Crystal structure of fully glycosylated human butyrylcholinesterase | PDB:4AQD | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [3] |
| 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 TSFFPKV
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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 .BAL or .BAL2 or .BAL3 or :3BAL;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:197 or .A:198 or .A:199 or .A:231 or .A:286 or .A:288 or .A:329 or .A:398 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Cysteine Sulfenic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human butyrylcholinesterase in complex with N-((1-benzylpiperidin-3-yl)methyl)-N-methylnaphthalene-2-sulfonamide | PDB:5DYT | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CSO or .CSO2 or .CSO3 or :3CSO;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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Pentanoic acid | Ligand Info | |||||
| Structure Description | Human butyrylcholinesterase in complex with ((6-((2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienamido)hexyl)triphenylphosphonium bromide) | PDB:6ZWI | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [5] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 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 RDQYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPQE482 TQNQSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKV
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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 .LEA or .LEA2 or .LEA3 or :3LEA;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:198 or .A:199 or .A:231 or .A:286 or .A:288 or .A:329 or .A:398 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Butanoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human butyryl cholinesterase | PDB:1P0I | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [6] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BUA or .BUA2 or .BUA3 or :3BUA;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:197 or .A:198 or .A:199 or .A:231 or .A:286 or .A:288 or .A:329 or .A:398 or .A:438; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Ethyl Dihydrogen Phosphate | Ligand Info | |||||
| Structure Description | Aged Form of Human Butyrylcholinesterase Inhibited by Tabun Analogue TA4 | PDB:2WSL | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [7] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EFS or .EFS2 or .EFS3 or :3EFS;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:197 or .A:198 or .A:199 or .A:231 or .A:286 or .A:288 or .A:329 or .A:398 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: O-Sialic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human butyrylcholinesterase in complex with (2-((1-(benzenesulfonyl)-1H-indol-4-yl)oxy)ethyl)(benzyl)amine | PDB:7AWG | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [8] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
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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 .SIA or .SIA2 or .SIA3 or :3SIA;style chemicals stick;color identity;select .A:60 or .A:63 or .A:87 or .A:89; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Butyrylthiocholine | Ligand Info | |||||
| Structure Description | Crystal structure of soman-aged human butyryl cholinesterase in complex with the substrate analog butyrylthiocholine | PDB:1P0P | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [6] |
| 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 RNETEIIKCL 264 RNKDPQEILL274 NEAFVVPYGT284 PLSVNFGPTV294 DGDFLTDMPD304 ILLELGQFKK 314 TQILVGVNKD324 EGTAFLVYGA334 PGFSKDNNSI344 ITRKEFQEGL354 KIFFPGVSEF 364 GKESILFHYT374 DWVQRPENYR386 EALGDVVGDY396 NFICPALEFT406 KKFSEWGNNA 416 FFYYFEHRSS426 KLPWPEWMGV436 MHGYEIEFVF446 GLPLERRDYT457 KAEEILSRSI 467 VKRWANFAKY477 GNPQETQNQS487 TSWPVFKSTE497 QKYLTLNTES507 TRIMTKLRAQ 517 QCRFWTSFFP527 KV
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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 .BCH or .BCH2 or .BCH3 or :3BCH;style chemicals stick;color identity;select .A:82 or .A:115 or .A:116 or .A:128 or .A:197 or .A:198 or .A:285 or .A:328 or .A:329 or .A:332 or .A:438 or .A:439 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: ETHYL HYDROGEN DIETHYLAMIDOPHOSPHATE | Ligand Info | |||||
| Structure Description | NONAGED FORM OF HUMAN BUTYRYLCHOLINESTERASE INHIBITED BY TABUN ANALOGUE TA1 | PDB:2WID | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [7] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 GTVTAFLGIP32 YAQPPLGRLR42 FKKPQSLTKW52 TDIWNATKYA 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 RDQYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPQE482 TQNNSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKV
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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 .TUN or .TUN2 or .TUN3 or :3TUN;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:197 or .A:198 or .A:199 or .A:200 or .A:231 or .A:286 or .A:288 or .A:329 or .A:398 or .A:438; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | STRUCTURE OF HUMAN BUTYRYLCHOLINESTERASE INHIBITED BY CBDP (12H SOAK): PHOSPHOSERINE ADDUCT | PDB:2Y1K | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [9] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 GTVTAFLGIP32 YAQPPLGRLR42 FKKPQSLTKW52 SDIWNATKYA 62 NSCCQNIDQS72 FPGFHGSEMW82 NPNTDLSEDC92 LYLNVWIPAP102 KPKNATVLIW 112 IYGGGFQTGT122 SSLHVYDGKF132 LARVERVIVV142 SMNYRVGALG152 FLALPGNPEA 162 PGNMGLFDQQ172 LALQWVQKNI182 AAFGGNPKSV192 TLFGEAGAAS203 VSLHLLSPGS 213 HSLFTRAILQ223 SGSFNAPWAV233 TSLYEARNRT243 LNLAKLTGCS253 RENETEIIKC 263 LRNKDPQEIL273 LNEAFVVPYG283 TPLSVNFGPT293 VDGDFLTDMP303 DILLELGQFK 313 KTQILVGVNK323 DEGTAFLVYG333 APGFSKDNNS343 IITRKEFQEG353 LKIFFPGVSE 363 FGKESILFHY373 TDWVDDRPEN384 YREALGDVVG394 DYNFICPALE404 FTKKFSEWGN 414 NAFFYYFEHR424 SSKLPWPEWM434 GVMHGYEIEF444 VFGLPLERRD454 QYTKAEEILS 464 RSIVKRWANF474 AKYGNPQETQ484 NNSTSWPVFK494 STEQKYLTLN504 TESTRIMTKL 514 RAQQCRFWTS524 FFPKV
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:196 or .A:197 or .A:199 or .A:200 or .A:201 or .A:202 or .A:203 or .A:223 or .A:224 or .A:225 or .A:226 or .A:231 or .A:286 or .A:329 or .A:398 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY115
3.638
GLY116
2.627
GLY117
2.566
PHE118
4.815
GLY196
4.395
GLU197
1.339
ALA199
1.350
GLY200
2.791
ALA201
2.820
ALA202
2.701
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| Ligand Name: Propidium | Ligand Info | |||||
| Structure Description | Human butyrylcholinesterase in complex with propidium | PDB:6ESJ | ||||
| Method | X-ray diffraction | Resolution | 2.98 Å | Mutation | No | [10] |
| 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 TSFFPKV
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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 .PRM or .PRM2 or .PRM3 or :3PRM;style chemicals stick;color identity;select .A:70 or .A:82 or .A:115 or .A:116 or .A:117 or .A:120 or .A:128 or .A:197 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:329 or .A:332 or .A:398 or .A:438 or .A:439 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-{[(3r)-1-(2,3-Dihydro-1h-Inden-2-Yl)piperidin-3-Yl]methyl}-N-(2-Methoxyethyl)naphthalene-2-Carboxamide | Ligand Info | |||||
| Structure Description | Human butyrylcholinesterase in complex with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-N-(2-methoxyethyl)-2-naphthamide | PDB:4TPK | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [11] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3F9 or .3F92 or .3F93 or :33F9;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:82 or .A:115 or .A:116 or .A:117 or .A:120 or .A:197 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:438 or .A:439 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN68
3.692
ILE69
3.469
ASP70
3.581
TRP82
3.615
GLY115
4.671
GLY116
3.419
GLY117
3.498
THR120
3.835
GLU197
3.541
SER198
3.399
TRP231
3.818
|
|||||
| Ligand Name: 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of human butyrylcholinesterase in complex with 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide | PDB:7AIY | ||||
| Method | X-ray diffraction | Resolution | 2.94 Å | Mutation | No | [12] |
| 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 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8U2 or .8U22 or .8U23 or :38U2;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:78 or .A:82 or .A:115 or .A:116 or .A:117 or .A:119 or .A:120 or .A:197 or .A:198 or .A:231 or .A:277 or .A:285 or .A:286 or .A:288 or .A:289 or .A:328 or .A:329 or .A:332 or .A:398 or .A:430 or .A:437 or .A:438 or .A:439 or .A:440; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN68
3.608
ILE69
4.284
ASP70
3.528
GLY78
4.947
TRP82
3.277
GLY115
4.282
GLY116
3.903
GLY117
3.591
GLN119
4.159
THR120
3.960
GLU197
4.063
SER198
2.819
TRP231
3.440
ALA277
3.905
|
|||||
| Ligand Name: N-(2-methoxyethyl)-N-[[(3S)-1-prop-2-ynylpiperidin-3-yl]methyl]naphthalene-2-carboxamide | Ligand Info | |||||
| Structure Description | Human Butyrylcholinesterase complexed with N-Propargyliperidines | PDB:5LKR | ||||
| Method | X-ray diffraction | Resolution | 2.52 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6YC or .6YC2 or .6YC3 or :36YC;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:116 or .A:117 or .A:120 or .A:198 or .A:199 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: butyl-[(2S)-1-(2-cycloheptylethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium | Ligand Info | |||||
| Structure Description | Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(2-cycloheptylethyl)-3-(1H-indol-3-yl)propanamide | PDB:6QAA | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [13] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HUN or .HUN2 or .HUN3 or :3HUN;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:78 or .A:79 or .A:82 or .A:116 or .A:117 or .A:119 or .A:120 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:430 or .A:437 or .A:438 or .A:440; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN68
3.238
ILE69
3.748
ASP70
3.577
GLY78
4.219
SER79
4.995
TRP82
3.309
GLY116
3.745
GLY117
3.490
GLN119
4.994
THR120
3.686
SER198
3.554
TRP231
3.899
|
|||||
| Ligand Name: butyl-[(2S)-1-(2-cycloheptylethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-dimethylazanium | Ligand Info | |||||
| Structure Description | Human Butyrylcholinesterase in complex with (S)-N-(1-((2-cycloheptylethyl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-N,N-dimethylbutan-1-aminium | PDB:6QAB | ||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | Yes | [13] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HUQ or .HUQ2 or .HUQ3 or :3HUQ;style chemicals stick;color identity;select .A:70 or .A:78 or .A:82 or .A:116 or .A:117 or .A:119 or .A:120 or .A:198 or .A:231 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:430 or .A:437 or .A:438 or .A:440; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP70
4.528
GLY78
3.896
TRP82
3.680
GLY116
3.838
GLY117
3.569
GLN119
3.282
THR120
4.715
SER198
3.797
TRP231
3.824
THR284
3.972
PRO285
3.334
|
|||||
| Ligand Name: butyl-[(2S)-1-[2-cycloheptylethyl(methyl)azaniumyl]-3-(1H-indol-3-yl)propan-2-yl]-methylazanium | Ligand Info | |||||
| Structure Description | Human Butyrylcholinesterase in complex with (S)-N2-butyl-N1-(2-cycloheptylethyl)-3-(1H-indol-3-yl)-N1,N2-dimethylpropane-1,2-diamine | PDB:6QAE | ||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | Yes | [13] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HUK or .HUK2 or .HUK3 or :3HUK;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:78 or .A:82 or .A:116 or .A:117 or .A:119 or .A:120 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:430 or .A:437 or .A:438 or .A:439 or .A:440; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN68
3.646
ILE69
3.656
ASP70
3.876
GLY78
4.614
TRP82
3.312
GLY116
3.837
GLY117
3.423
GLN119
4.957
THR120
3.384
SER198
3.464
TRP231
3.947
PRO285
3.152
|
|||||
| Ligand Name: (2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{H}-indol-3-yl)propanamide | Ligand Info | |||||
| Structure Description | Human Butyrylcholinesterase in complex with ((S)-2-(butylamino)-N-(2-(4-(dimethylamino)cyclohexyl)ethyl)-3-(1H-indol-3-yl)propanamide | PDB:6QAD | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [13] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HUZ or .HUZ2 or .HUZ3 or :3HUZ;style chemicals stick;color identity;select .A:70 or .A:82 or .A:116 or .A:117 or .A:119 or .A:120 or .A:198 or .A:277 or .A:280 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:328 or .A:329 or .A:332 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2S)-2-(butylamino)-N-(3-cycloheptylpropyl)-3-(1H-indol-3-yl)propanamide | Ligand Info | |||||
| Structure Description | Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(3-cycloheptylpropyl)-3-(1H-indol-3-yl)propanamide | PDB:6QAC | ||||
| Method | X-ray diffraction | Resolution | 2.77 Å | Mutation | Yes | [13] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HUT or .HUT2 or .HUT3 or :3HUT;style chemicals stick;color identity;select .A:70 or .A:78 or .A:79 or .A:82 or .A:116 or .A:117 or .A:119 or .A:120 or .A:198 or .A:231 or .A:277 or .A:280 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:328 or .A:329 or .A:332 or .A:398 or .A:430 or .A:437 or .A:438 or .A:440; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP70
4.507
GLY78
4.323
SER79
4.758
TRP82
3.483
GLY116
3.622
GLY117
3.312
GLN119
4.438
THR120
4.662
SER198
3.824
TRP231
3.763
ALA277
4.032
VAL280
4.613
GLY283
4.354
THR284
3.682
|
|||||
| Ligand Name: N-{[(3r)-1-(2,3-Dihydro-1h-Inden-2-Yl)piperidin-3-Yl]methyl}-8-Hydroxy-N-(2-Methoxyethyl)-5-Nitroquinoline-7-Carboxamide | Ligand Info | |||||
| Structure Description | 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 | PDB:4XII | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [14] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .40V or .40V2 or .40V3 or :340V;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:82 or .A:115 or .A:116 or .A:117 or .A:119 or .A:120 or .A:197 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:438 or .A:439 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN68
3.669
ILE69
3.360
ASP70
3.472
TRP82
3.386
GLY115
4.237
GLY116
3.197
GLY117
3.385
GLN119
4.596
THR120
3.913
GLU197
3.354
SER198
3.110
TRP231
3.434
|
|||||
| Ligand Name: N-{[(3s)-1-Benzylpiperidin-3-Yl]methyl}-N-(2-Methoxyethyl)naphthalene-2-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human butyrylcholinesterase in complex with N-((1-benzylpiperidin-3-yl)methyl)-N-(2-methoxyethyl)naphthalene-2-sulfonamide | PDB:5DYW | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [4] |
| 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 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5HF or .5HF2 or .5HF3 or :35HF;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:78 or .A:82 or .A:116 or .A:117 or .A:119 or .A:120 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:430 or .A:437 or .A:438 or .A:440; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN68
3.302
ILE69
3.921
ASP70
3.811
GLY78
4.188
TRP82
3.713
GLY116
3.148
GLY117
3.535
GLN119
3.422
THR120
3.226
SER198
3.246
TRP231
3.555
PRO285
4.082
|
|||||
| Ligand Name: N-{[(3r)-1-Benzylpiperidin-3-Yl]methyl}-N-Methylnaphthalene-2-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human butyrylcholinesterase in complex with N-((1-benzylpiperidin-3-yl)methyl)-N-methylnaphthalene-2-sulfonamide | PDB:5DYT | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [4] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5HB or .5HB2 or .5HB3 or :35HB;style chemicals stick;color identity;select .A:70 or .A:78 or .A:82 or .A:116 or .A:117 or .A:119 or .A:120 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:430 or .A:437 or .A:438 or .A:440; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP70
4.316
GLY78
4.517
TRP82
3.995
GLY116
3.522
GLY117
3.491
GLN119
3.594
THR120
3.266
SER198
3.029
TRP231
3.833
PRO285
4.157
LEU286
3.989
|
|||||
| Ligand Name: N-{[(3r)-1-Benzylpiperidin-3-Yl]methyl}naphthalene-2-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human butyrylcholinesterase in complex with N-((1-benzylpiperidin-3-yl)methyl)naphthalene-2-sulfonamide | PDB:5DYY | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [4] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5HH or .5HH2 or .5HH3 or :35HH;style chemicals stick;color identity;select .A:70 or .A:78 or .A:82 or .A:116 or .A:117 or .A:119 or .A:120 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:430 or .A:437 or .A:438 or .A:440; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP70
4.029
GLY78
4.509
TRP82
3.761
GLY116
3.173
GLY117
3.379
GLN119
3.097
THR120
3.543
SER198
3.377
TRP231
3.879
PRO285
4.074
LEU286
3.750
|
|||||
| Ligand Name: (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide | Ligand Info | |||||
| Structure Description | Human butyrylcholinesterase in complex with ((6-((2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienamido)hexyl)triphenylphosphonium bromide) | PDB:6ZWI | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [5] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 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 RDQYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPQE482 TQNQSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QRH or .QRH2 or .QRH3 or :3QRH;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:78 or .A:82 or .A:115 or .A:116 or .A:117 or .A:120 or .A:128 or .A:197 or .A:198 or .A:285 or .A:286 or .A:328 or .A:329 or .A:332 or .A:430 or .A:437 or .A:438 or .A:439 or .A:440 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN68
3.374
ILE69
3.023
ASP70
3.720
GLY78
4.434
TRP82
3.491
GLY115
3.872
GLY116
3.760
GLY117
4.329
THR120
3.966
TYR128
3.813
GLU197
3.269
SER198
3.521
|
|||||
| Ligand Name: 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-benzylethanamine | Ligand Info | |||||
| Structure Description | Crystal structure of human butyrylcholinesterase in complex with (2-((1-(benzenesulfonyl)-1H-indol-4-yl)oxy)ethyl)(benzyl)amine | PDB:7AWG | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [8] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S6Q or .S6Q2 or .S6Q3 or :3S6Q;style chemicals stick;color identity;select .A:70 or .A:78 or .A:79 or .A:82 or .A:116 or .A:117 or .A:119 or .A:120 or .A:198 or .A:231 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:357 or .A:393 or .A:397 or .A:398 or .A:430 or .A:437 or .A:438 or .A:440; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP70
3.911
GLY78
4.233
SER79
4.925
TRP82
3.562
GLY116
3.647
GLY117
3.358
GLN119
4.036
THR120
3.466
SER198
3.852
TRP231
3.463
THR284
3.886
PRO285
3.125
LEU286
2.903
|
|||||
| Ligand Name: Thiocysteine | Ligand Info | |||||
| Structure Description | Aged Form of Human Butyrylcholinesterase Inhibited by Tabun Analogue TA4 | PDB:2WSL | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [7] |
| 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
|
|||||
|
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
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-Formyl-L-proline | Ligand Info | |||||
| Structure Description | Human butyrylcholinesterase in complex with tacrine | PDB:4BDS | ||||
| Method | X-ray diffraction | Resolution | 2.10 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 FGLPLERRDQ455 YTKAEEILSR 465 SIVKRWANFA475 KYGNPQETQN485 QSTSWPVFKS495 TEQKYLTLNT505 ESTRIMTKLR 515 AQQCRFWTSF525 FPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FPK or .FPK2 or .FPK3 or :3FPK;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:198 or .A:199 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:329 or .A:398 or .A:438; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(2-{2-[2-(2-Methoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethanol | Ligand Info | |||||
| Structure Description | Crystal structure of huBChE with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-N-(2-(dimethylamino)ethyl)-2-naphthamide. | PDB:5NN0 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [15] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 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 RDQYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPQE482 TQNNSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1PG or .1PG2 or .1PG3 or :31PG;style chemicals stick;color identity;select .A:75 or .A:76 or .A:77 or .A:80 or .A:81 or .A:126 or .A:127 or .A:425 or .A:427 or .A:428 or .A:429 or .A:440 or .A:443 or .A:448 or .A:456; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: alpha-L-Fucose | Ligand Info | |||||
| Structure Description | Human butyrylcholinesterase in complex with tacrine | PDB:4BDS | ||||
| Method | X-ray diffraction | Resolution | 2.10 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 FGLPLERRDQ455 YTKAEEILSR 465 SIVKRWANFA475 KYGNPQETQN485 QSTSWPVFKS495 TEQKYLTLNT505 ESTRIMTKLR 515 AQQCRFWTSF525 FPKV
|
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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 .FUC or .FUC2 or .FUC3 or :3FUC;style chemicals stick;color identity;select .A:106 or .A:108 or .A:188 or .A:190 or .A:191 or .A:476; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Diethoxyphosphinylradical | Ligand Info | |||||
| Structure Description | Diethylphosphorylated Butyrylcholinesterase (Nonaged) Obtained By Reaction With Echothiophate | PDB:1XLW | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [16] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DEP or .DEP2 or .DEP3 or :3DEP;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:197 or .A:198 or .A:199 or .A:200 or .A:231 or .A:286 or .A:288 or .A:329 or .A:398 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Ethyl Hydrogen Ethylamidophosphate | Ligand Info | |||||
| Structure Description | NONAGED FORM OF HUMAN BUTYRYLCHOLINESTERASE INHIBITED BY TABUN ANALOGUE TA5 | PDB:2WIJ | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [7] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 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 RDQYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPQE482 TQNNSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TN7 or .TN72 or .TN73 or :3TN7;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:197 or .A:198 or .A:199 or .A:200 or .A:231 or .A:286 or .A:288 or .A:329 or .A:398 or .A:438; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Ethyl Hydrogen Propylamidophosphate | Ligand Info | |||||
| Structure Description | NONAGED FORM OF HUMAN BUTYRYLCHOLINESTERASE INHIBITED BY TABUN ANALOGUE TA6 | PDB:2WIK | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [7] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 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 RDQYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPQE482 TQNNSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TC5 or .TC52 or .TC53 or :3TC5;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:197 or .A:198 or .A:199 or .A:200 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:329 or .A:398 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of huBChE with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-N-(2-(dimethylamino)ethyl)-2-naphthamide. | PDB:5NN0 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [15] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 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 RDQYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPQE482 TQNNSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .92H or .92H2 or .92H3 or :392H;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:82 or .A:115 or .A:116 or .A:117 or .A:120 or .A:128 or .A:197 or .A:198 or .A:231 or .A:235 or .A:236 or .A:237 or .A:285 or .A:286 or .A:287 or .A:288 or .A:294 or .A:295 or .A:296 or .A:300 or .A:301 or .A:302 or .A:328 or .A:329 or .A:332 or .A:398 or .A:438 or .A:439 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN68
3.927
ILE69
3.311
ASP70
3.445
TRP82
3.635
GLY115
4.452
GLY116
3.007
GLY117
3.518
THR120
3.918
TYR128
4.233
GLU197
3.689
SER198
4.801
TRP231
3.662
SER235
4.967
LEU236
3.655
TYR237
3.753
PRO285
4.185
|
|||||
| Ligand Name: Ethyl Hydrogen Methylamidophosphate | Ligand Info | |||||
| Structure Description | NONAGED FORM OF HUMAN BUTYRYLCHOLINESTERASE INHIBITED BY TABUN ANALOGUE TA4 | PDB:2WIG | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [7] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 GTVTAFLGIP32 YAQPPLGRLR42 FKKPQSLTKW52 TDIWNATKYA 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 RDQYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPQE482 TQNNSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TC3 or .TC32 or .TC33 or :3TC3;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:197 or .A:198 or .A:199 or .A:231 or .A:286 or .A:288 or .A:329 or .A:398 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-cycloheptyl-N-[2-(1H-indol-3-yl)ethyl]-N-methylethanamine | Ligand Info | |||||
| Structure Description | Human Butyrylcholinesterase in complex with N-(2-(1H-Indol-3-yl)ethyl)-2-cycloheptyl-N-methylethan-1-amine | PDB:7BO3 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [17] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IA4 or .IA42 or .IA43 or :3IA4;style chemicals stick;color identity;select .A:70 or .A:78 or .A:79 or .A:82 or .A:116 or .A:117 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:430 or .A:437 or .A:438 or .A:440; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Isopropyl dihydrogen phosphate | Ligand Info | |||||
| Structure Description | X-Ray Structure Of Di-Isopropyl-Phosphoro-Fluoridate (Dfp) Inhibited Butyrylcholinesterase after Aging | PDB:1XLU | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [16] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ISP or .ISP2 or .ISP3 or :3ISP;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:197 or .A:198 or .A:199 or .A:200 or .A:231 or .A:286 or .A:288 or .A:329 or .A:398 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,2-dimethylpropyl-[(2~{R},3~{S})-3-(2,2-diphenylethanoylamino)-2-oxidanyl-4-phenyl-butyl]azanium | Ligand Info | |||||
| Structure Description | Crystal structure of human Butyrylcholinesterase in complex with N-((2S,3R)-4-((2,2-dimethylpropyl)amino)-3-hydroxy-1-phenylbutan-2-yl)-2,2-diphenylacetamide | PDB:7AMZ | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [18] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 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 RDQYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPQE482 TQNQSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RNZ or .RNZ2 or .RNZ3 or :3RNZ;style chemicals stick;color identity;select .A:70 or .A:82 or .A:83 or .A:115 or .A:116 or .A:117 or .A:119 or .A:120 or .A:128 or .A:197 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:438 or .A:439; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP70
4.499
TRP82
3.406
ASN83
4.887
GLY115
3.725
GLY116
3.420
GLY117
3.552
GLN119
3.729
THR120
3.465
TYR128
3.718
GLU197
3.656
SER198
3.504
|
|||||
| Ligand Name: Diethylphosphoramidic Acid | Ligand Info | |||||
| Structure Description | AGED FORM OF HUMAN BUTYRYLCHOLINESTERASE INHIBITED BY TABUN ANALOGUE TA1 | PDB:2WIF | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [7] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 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 RDQYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPQE482 TQNNSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TN6 or .TN62 or .TN63 or :3TN6;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:197 or .A:198 or .A:199 or .A:200 or .A:231 or .A:285 or .A:286 or .A:288 or .A:329 or .A:398 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-((1-benzyl-1H-indol-4-yl)oxy)-N-((1-(tert-butoxycarbonyl)piperidin-3-yl)methyl)ethan-1-aminium | Ligand Info | |||||
| Structure Description | Crystal structure of human butyrylcholinesterase in complex with tert-butyl 3-(((2-((1-benzyl-1H-indol-4-yl)oxy)ethyl)amino)methyl]piperidine-1-carboxylate | PDB:7AWI | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [8] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S78 or .S782 or .S783 or :3S78;style chemicals stick;color identity;select .A:70 or .A:78 or .A:82 or .A:115 or .A:116 or .A:117 or .A:119 or .A:120 or .A:128 or .A:197 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:357 or .A:393 or .A:397 or .A:398 or .A:430 or .A:437 or .A:438 or .A:439 or .A:440 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP70
4.217
GLY78
4.936
TRP82
3.484
GLY115
4.205
GLY116
3.726
GLY117
3.455
GLN119
4.218
THR120
3.479
TYR128
4.653
GLU197
3.392
SER198
3.731
TRP231
3.721
PRO285
3.753
LEU286
3.047
SER287
3.983
|
|||||
| Ligand Name: tert-butyl (3S)-3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of human butyrylcholinesterase in complex with tert-butyl 3-(((2-((1-(benzenesulfonyl)-1H-indol-4-yl)oxy)ethyl)amino)methyl)piperidine-1-carboxylate | PDB:7AWH | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [8] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S8K or .S8K2 or .S8K3 or :3S8K;style chemicals stick;color identity;select .A:70 or .A:78 or .A:79 or .A:82 or .A:115 or .A:116 or .A:117 or .A:119 or .A:120 or .A:128 or .A:197 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:357 or .A:393 or .A:397 or .A:398 or .A:430 or .A:437 or .A:438 or .A:439 or .A:440 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP70
4.063
GLY78
4.464
SER79
4.745
TRP82
3.463
GLY115
4.129
GLY116
3.596
GLY117
3.446
GLN119
4.276
THR120
3.437
TYR128
4.455
GLU197
3.201
SER198
3.492
TRP231
3.232
PRO285
3.625
LEU286
3.054
|
|||||
| Ligand Name: (R)-profenamine | Ligand Info | |||||
| Structure Description | Human butyrylcholinesterase in complex with ethopropazine | PDB:6EQP | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | Yes | [10] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BUW or .BUW2 or .BUW3 or :3BUW;style chemicals stick;color identity;select .A:70 or .A:79 or .A:82 or .A:116 or .A:117 or .A:119 or .A:120 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:329 or .A:332 or .A:398 or .A:430 or .A:438; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(2R)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-2,2-diphenyl-ethanamide | Ligand Info | |||||
| Structure Description | Crystal structure of human butyrylcholinesterase in complex with N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide | PDB:7Q1N | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | Yes | [19] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 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 RDQYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPQE482 TQNQSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8IV or .8IV2 or .8IV3 or :38IV;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:78 or .A:82 or .A:83 or .A:116 or .A:117 or .A:120 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:430 or .A:437 or .A:438 or .A:440; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN68
4.650
ILE69
4.648
ASP70
3.377
GLY78
4.505
TRP82
3.842
ASN83
4.543
GLY116
3.889
GLY117
3.866
THR120
3.071
SER198
3.367
TRP231
3.542
PRO285
2.947
|
|||||
| Ligand Name: N-[(2R)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-3,3-diphenyl-propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of human butyrylcholinesterase in complex with N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide | PDB:7Q1P | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | Yes | [19] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 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 RDQYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPQE482 TQNQSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8UW or .8UW2 or .8UW3 or :38UW;style chemicals stick;color identity;select .A:70 or .A:78 or .A:82 or .A:83 or .A:116 or .A:117 or .A:120 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:430 or .A:437 or .A:438 or .A:440; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP70
3.388
GLY78
4.299
TRP82
3.381
ASN83
4.928
GLY116
3.369
GLY117
3.391
THR120
3.786
SER198
3.433
TRP231
3.448
PRO285
3.528
LEU286
3.658
|
|||||
| Ligand Name: O-[(S)-Hydroxy(methyl)phosphoryl]-L-serine | Ligand Info | |||||
| Structure Description | Crystal structure of soman-aged human butyrylcholinesterase in complex with benzyl pyridinium-4-methyltrichloroacetimidate | PDB:4B0O | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [20] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 GTVTAFLGIP32 YAQPPLGRLR42 FKKPQSLTKW52 SDIWNATKYA 62 NSCCQNIDQS72 FPGFHGSEMW82 NPNTDLSEDC92 LYLNVWIPAP102 KPKNATVLIW 112 IYGGGFQTGT122 SSLHVYDGKF132 LARVERVIVV142 SMNYRVGALG152 FLALPGNPEA 162 PGNMGLFDQQ172 LALQWVQKNI182 AAFGGNPKSV192 TLFGEAGAAS203 VSLHLLSPGS 213 HSLFTRAILQ223 SGSFNAPWAV233 TSLYEARNRT243 LNLAKLTGCS253 RENETEIIKC 263 LRNKDPQEIL273 LNEAFVVPYG283 TPLSVNFGPT293 VDGDFLTDMP303 DILLELGQFK 313 KTQILVGVNK323 DEGTAFLVYG333 APGFSKDNNS343 IITRKEFQEG353 LKIFFPGVSE 363 FGKESILFHY373 TDWVDDQRPE383 QYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNNSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SBG or .SBG2 or .SBG3 or :3SBG;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:196 or .A:197 or .A:199 or .A:200 or .A:201 or .A:202 or .A:203 or .A:223 or .A:224 or .A:225 or .A:226 or .A:231 or .A:286 or .A:329 or .A:398 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY115
3.845
GLY116
2.850
GLY117
2.625
PHE118
4.916
GLY196
4.419
GLU197
1.335
ALA199
1.340
GLY200
3.027
ALA201
2.729
ALA202
2.801
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide | Ligand Info | |||||
| Structure Description | Human butyrylcholinesterase in complex with the S enantiomer of a chlorotacrine-tryptophan multi-target inhibitor. | PDB:6I0B | ||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | Yes | [21] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9A5 or .9A52 or .9A53 or :39A5;style chemicals stick;color identity;select .A:70 or .A:78 or .A:82 or .A:115 or .A:116 or .A:117 or .A:119 or .A:120 or .A:128 or .A:197 or .A:198 or .A:284 or .A:285 or .A:286 or .A:287 or .A:289 or .A:328 or .A:329 or .A:332 or .A:430 or .A:434 or .A:437 or .A:438 or .A:439 or .A:440 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP70
4.217
GLY78
4.515
TRP82
3.297
GLY115
4.017
GLY116
3.525
GLY117
3.460
GLN119
3.728
THR120
3.491
TYR128
4.399
GLU197
3.243
SER198
4.085
THR284
4.255
PRO285
2.698
|
|||||
| Ligand Name: 2-[(1R,13S)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-15-yl]ethylazanium | Ligand Info | |||||
| Structure Description | Human butyrylcholinesterase in complex with huprine 19 | PDB:6EQQ | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [10] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H19 or .H192 or .H193 or :3H19;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:116 or .A:117 or .A:119 or .A:120 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:329 or .A:332 or .A:398; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[2-[butyl(2-cycloheptylethyl)amino]ethyl]-1~{H}-indol-6-ol | Ligand Info | |||||
| Structure Description | Human Butyrylcholinesterase in complex with 3-(2-(butyl(2-cycloheptylethyl)amino)ethyl)-1H-indol-6-ol | PDB:7BO4 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [17] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A87 or .A872 or .A873 or :3A87;style chemicals stick;color identity;select .A:70 or .A:78 or .A:82 or .A:116 or .A:117 or .A:120 or .A:198 or .A:199 or .A:231 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:430 or .A:437 or .A:438 or .A:439 or .A:440; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP70
4.096
GLY78
4.353
TRP82
3.615
GLY116
3.670
GLY117
3.615
THR120
3.807
SER198
2.254
ALA199
4.704
TRP231
4.726
THR284
4.690
PRO285
3.647
LEU286
4.071
|
|||||
| Ligand Name: Methanol | Ligand Info | |||||
| Structure Description | Human Butyrylcholinesterase in complex with 3-(2-(butyl(2-cycloheptylethyl)amino)ethyl)-1H-indol-6-ol | PDB:7BO4 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [17] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MOH or .MOH2 or .MOH3 or :3MOH;style chemicals stick;color identity;select .A:82 or .A:115 or .A:116 or .A:128 or .A:197 or .A:198 or .A:438 or .A:439 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: methyl 2-methoxy-6-[(E)-8-(1,2,3,4-tetrahydroacridin-9-ylamino)oct-6-enyl]benzoate | Ligand Info | |||||
| Structure Description | human butyrylcholinesterase in complex with a tacrine-methylanacardate hybrid inhibitor | PDB:7BGC | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [22] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 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 RDQYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPQE482 TQNQSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TKN or .TKN2 or .TKN3 or :3TKN;style chemicals stick;color identity;select .A:70 or .A:78 or .A:79 or .A:82 or .A:115 or .A:116 or .A:117 or .A:119 or .A:120 or .A:128 or .A:197 or .A:198 or .A:199 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:430 or .A:437 or .A:438 or .A:439 or .A:440 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP70
3.768
GLY78
4.319
SER79
4.729
TRP82
3.455
GLY115
3.374
GLY116
3.256
GLY117
2.984
GLN119
4.390
THR120
4.305
TYR128
4.270
GLU197
3.002
SER198
2.766
ALA199
4.173
TRP231
3.238
|
|||||
| Ligand Name: (2~{S})-2-(butylamino)-3-(1~{H}-indol-3-yl)-~{N}-[2-[(4~{R})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide | Ligand Info | |||||
| Structure Description | Recombinant human butyrylcholinesterase in complex with (2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide | PDB:6XTA | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [23] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 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 RDQYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPQE482 TQNQSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O0Z or .O0Z2 or .O0Z3 or :3O0Z;style chemicals stick;color identity;select .A:70 or .A:82 or .A:115 or .A:116 or .A:117 or .A:119 or .A:120 or .A:128 or .A:197 or .A:198 or .A:231 or .A:277 or .A:280 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:328 or .A:329 or .A:332 or .A:398 or .A:438 or .A:439; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP70
4.189
TRP82
3.420
GLY115
4.112
GLY116
3.762
GLY117
3.412
GLN119
3.963
THR120
4.755
TYR128
4.637
GLU197
3.219
SER198
4.225
TRP231
4.154
ALA277
3.708
VAL280
3.873
|
|||||
| Ligand Name: 1-(1-Methylpyridin-1-Ium-2-Yl)-N-[[2,3,4,5,6-Pentakis(Fluoranyl)phenyl]methoxy]methanimine | Ligand Info | |||||
| Structure Description | Crystal structure of soman-aged human butyrylcholinesterase in complex with methyl 2-(pentafluorobenzyloxyimino)pyridinium | PDB:4B0P | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [20] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 GTVTAFLGIP32 YAQPPLGRLR42 FKKPQSLTKW52 SDIWNATKYA 62 NSCCQNIDQS72 FPGFHGSEMW82 NPNTDLSEDC92 LYLNVWIPAP102 KPKNATVLIW 112 IYGGGFQTGT122 SSLHVYDGKF132 LARVERVIVV142 SMNYRVGALG152 FLALPGNPEA 162 PGNMGLFDQQ172 LALQWVQKNI182 AAFGGNPKSV192 TLFGEAGAAS203 VSLHLLSPGS 213 HSLFTRAILQ223 SGSFNAPWAV233 TSLYEARNRT243 LNLAKLTGCS253 RENETEIIKC 263 LRNKDPQEIL273 LNEAFVVPYG283 TPLSVNFGPT293 VDGDFLTDMP303 DILLELGQFK 313 KTQILVGVNK323 DEGTAFLVYG333 APGFSKDNNS343 IITRKEFQEG353 LKIFFPGVSE 363 FGKESILFHY373 TDWVDDQRPE383 QYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNNSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MF5 or .MF52 or .MF53 or :3MF5;style chemicals stick;color identity;select .A:70 or .A:79 or .A:82 or .A:115 or .A:116 or .A:120 or .A:128 or .A:197 or .A:285 or .A:328 or .A:329 or .A:332 or .A:430 or .A:438 or .A:439 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-1-ium-3-yl] N-phenylcarbamate | Ligand Info | |||||
| Structure Description | Structure of human butyrylcholinesterase in complex with 1-(2,3-dihydro-1H-inden2-yl)piperidin-3-yl N-phenyl carbamate | PDB:6SAM | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [24] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L3H or .L3H2 or .L3H3 or :3L3H;style chemicals stick;color identity;select .A:70 or .A:78 or .A:82 or .A:116 or .A:117 or .A:120 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:430 or .A:438 or .A:440; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl-(8-hydroxyquinoline-2-carbonyl)amino]ethyl-dimethylazanium | Ligand Info | |||||
| Structure Description | Human Butyrylcholinesterase complexed with N-Propargyliperidines | PDB:6F7Q | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [25] |
| 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 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CWQ or .CWQ2 or .CWQ3 or :3CWQ;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:82 or .A:115 or .A:116 or .A:117 or .A:120 or .A:128 or .A:197 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:372 or .A:373 or .A:375 or .A:376 or .A:377 or .A:398 or .A:438 or .A:439 or .A:442 or .A:517 or .A:518 or .A:521; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN68
4.008
ILE69
3.502
ASP70
3.443
TRP82
3.476
GLY115
4.338
GLY116
3.209
GLY117
3.671
THR120
3.152
TYR128
4.528
GLU197
3.669
SER198
2.689
TRP231
3.760
PRO285
3.995
LEU286
3.759
SER287
4.026
VAL288
3.891
|
|||||
| Ligand Name: N-[(2S)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-3,3-diphenyl-propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of human butyrylcholinesterase in complex with N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide | PDB:7Q1O | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | Yes | [19] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 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 RDQYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPQE482 TQNQSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9CI or .9CI2 or .9CI3 or :39CI;style chemicals stick;color identity;select .A:70 or .A:78 or .A:82 or .A:116 or .A:117 or .A:120 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:430 or .A:437 or .A:438 or .A:440; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide | Ligand Info | |||||
| Structure Description | Human butyrylcholinesterase in complex with the R enantiomer of a chlorotacrine-tryptophan multi-target inhibitor. | PDB:6I0C | ||||
| Method | X-ray diffraction | Resolution | 2.67 Å | Mutation | Yes | [21] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GZ5 or .GZ52 or .GZ53 or :3GZ5;style chemicals stick;color identity;select .A:70 or .A:78 or .A:82 or .A:115 or .A:116 or .A:117 or .A:119 or .A:120 or .A:128 or .A:197 or .A:198 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:430 or .A:434 or .A:437 or .A:438 or .A:439 or .A:440; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP70
4.233
GLY78
4.531
TRP82
3.440
GLY115
4.266
GLY116
3.489
GLY117
3.445
GLN119
3.547
THR120
3.525
TYR128
4.331
GLU197
3.340
SER198
4.228
THR284
3.881
PRO285
2.388
|
|||||
| Ligand Name: (2-Methylphenyl) Dihydrogen Phosphate | Ligand Info | |||||
| Structure Description | Structure of human butyrylcholinesterase inhibited by CBDP (2-min soak): Cresyl-phosphoserine adduct | PDB:4BBZ | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [26] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 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 RDQYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPQE482 TQNNSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4OJ or .4OJ2 or .4OJ3 or :34OJ;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:197 or .A:198 or .A:199 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:329 or .A:398 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{E})-2-hydroxyimino-~{N}-[(1~{S})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamid e | Ligand Info | |||||
| Structure Description | Human Butyrylcholinesterase in complex with 2-(N-hydroxyimino)-N-[(1S)-3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1- phenylpropyl]acetamide | PDB:6T9S | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [27] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MXK or .MXK2 or .MXK3 or :3MXK;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:82 or .A:115 or .A:116 or .A:117 or .A:119 or .A:120 or .A:128 or .A:197 or .A:198 or .A:285 or .A:286 or .A:287 or .A:288 or .A:329 or .A:332 or .A:438 or .A:439 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN68
3.913
ILE69
3.707
ASP70
3.431
TRP82
3.866
GLY115
3.350
GLY116
3.094
GLY117
3.262
GLN119
4.970
THR120
3.437
TYR128
4.224
GLU197
3.061
|
|||||
| Ligand Name: (R,E)-2-(hydroxyimino)-N-(3-(4-((2-methyl-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)-1-phenylpropyl)acetamide | Ligand Info | |||||
| Structure Description | Human Butyrylcholinesterase in complex with 2-(N-hydroxyimino)-N-[(1R)-3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1- phenylpropyl]acetamide | PDB:6T9P | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [27] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MXB or .MXB2 or .MXB3 or :3MXB;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:82 or .A:115 or .A:116 or .A:117 or .A:120 or .A:128 or .A:197 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:329 or .A:332 or .A:438 or .A:439 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN68
4.318
ILE69
4.039
ASP70
4.090
TRP82
3.944
GLY115
3.467
GLY116
3.380
GLY117
3.412
THR120
3.554
TYR128
4.210
GLU197
3.108
SER198
4.323
|
|||||
| Ligand Name: N-[(2S)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-2,2-diphenyl-ethanamide | Ligand Info | |||||
| Structure Description | Crystal structure of human butyrylcholinesterase in complex with N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide | PDB:7Q1M | ||||
| Method | X-ray diffraction | Resolution | 2.79 Å | Mutation | Yes | [19] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 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 RDQYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPQE482 TQNQSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8IS or .8IS2 or .8IS3 or :38IS;style chemicals stick;color identity;select .A:68 or .A:70 or .A:82 or .A:115 or .A:116 or .A:117 or .A:120 or .A:128 or .A:197 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:438 or .A:439; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN68
4.790
ASP70
3.635
TRP82
3.754
GLY115
3.977
GLY116
3.748
GLY117
3.876
THR120
2.995
TYR128
4.217
GLU197
3.448
SER198
3.411
TRP231
3.706
|
|||||
| Ligand Name: 2-[4-(Dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium | Ligand Info | |||||
| Structure Description | Human butyrylcholinesterase in complex with thioflavine T | PDB:6ESY | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [10] |
| 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 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TFX or .TFX2 or .TFX3 or :3TFX;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:72 or .A:82 or .A:116 or .A:117 or .A:119 or .A:120 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:438 or .A:439 or .A:440; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN68
4.350
ILE69
4.214
ASP70
4.144
SER72
4.492
TRP82
3.388
GLY116
3.706
GLY117
3.373
GLN119
4.857
THR120
2.970
SER198
3.230
TRP231
3.668
|
|||||
| Ligand Name: [(2~{r})-Oxolan-2-Yl]methyl 4-(9-Ethylcarbazol-3-Yl)-2-Methyl-5-Oxidanylidene-4,6,7,8-Tetrahydro-1~{h}-Quinoline-3-Carboxylate | Ligand Info | |||||
| Structure Description | Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening | PDB:5K5E | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [28] |
| 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 TSFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6QS or .6QS2 or .6QS3 or :36QS;style chemicals stick;color identity;select .A:70 or .A:82 or .A:115 or .A:116 or .A:117 or .A:119 or .A:120 or .A:128 or .A:197 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:430 or .A:437 or .A:438 or .A:439 or .A:440 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP70
4.344
TRP82
3.613
GLY115
3.277
GLY116
3.169
GLY117
3.533
GLN119
4.614
THR120
4.120
TYR128
3.804
GLU197
3.332
SER198
3.549
TRP231
3.969
PRO285
3.534
LEU286
3.701
|
|||||
| Ligand Name: Ethylphosphoramidic Acid | Ligand Info | |||||
| Structure Description | AGED FORM OF HUMAN BUTYRYLCHOLINESTERASE INHIBITED BY TABUN ANALOGUE TA5 | PDB:2WIL | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | Yes | [7] |
| PDB Sequence |
DDIIIATKNG
11 KVRGMQLTVF21 GGTVTAFLGI31 PYAQPPLGRL41 RFKKPQSLTK51 WSDIWNATKY 61 ANSCCQNIDQ71 SFPGFHGSEM81 WNPNTDLSED91 CLYLNVWIPA101 PKPKNATVLI 111 WIYGGGFQTG121 TSSLHVYDGK131 FLARVERVIV141 VSMNYRVGAL151 GFLALPGNPE 161 APGNMGLFDQ171 QLALQWVQKN181 IAAFGGNPKS191 VTLFGESAGA201 ASVSLHLLSP 211 GSHSLFTRAI221 LQSGSFNAPW231 AVTSLYEARN241 RTLNLAKLTG251 CSRENETEII 261 KCLRNKDPQE271 ILLNEAFVVP281 YGTPLSVNFG291 PTVDGDFLTD301 MPDILLELGQ 311 FKKTQILVGV321 NKDEGTAFLV331 YGAPGFSKDN341 NSIITRKEFQ351 EGLKIFFPGV 361 SEFGKESILF371 HYTDWVQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DNYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNNSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TCX or .TCX2 or .TCX3 or :3TCX;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:197 or .A:198 or .A:199 or .A:231 or .A:286 or .A:288 or .A:329 or .A:398 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Methylpropyl Hydrogen (R)-Methylphosphonate | Ligand Info | |||||
| Structure Description | X-ray Structure of human butyrylcholinesterase inhibited by racemic VR | PDB:2XQG | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [29] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 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 RDQYTKAEEI 462 LSRSIVKRWA472 NFAKYGNPQE482 TQNQSTSWPV492 FKSTEQKYLT502 LNTESTRIMT 512 KLRAQQCRFW522 TSFFPKV
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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 .VR or .VR2 or .VR3 or :3VR;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:197 or .A:198 or .A:199 or .A:231 or .A:286 or .A:287 or .A:288 or .A:329 or .A:398 or .A:438; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-Hydroxy-1-(1-Methylpyridin-2(1h)-Ylidene)methanamine | Ligand Info | |||||
| Structure Description | Crystal structure of soman-aged human butyrylcholinesterase in complex with 2-PAM | PDB:4AXB | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [20] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 GTVTAFLGIP32 YAQPPLGRLR42 FKKPQSLTKW52 SDIWNATKYA 62 NSCCQNIDQS72 FPGFHGSEMW82 NPNTDLSEDC92 LYLNVWIPAP102 KPKNATVLIW 112 IYGGGFQTGT122 SSLHVYDGKF132 LARVERVIVV142 SMNYRVGALG152 FLALPGNPEA 162 PGNMGLFDQQ172 LALQWVQKNI182 AAFGGNPKSV192 TLFGEAGAAS203 VSLHLLSPGS 213 HSLFTRAILQ223 SGSFNAPWAV233 TSLYEARNRT243 LNLAKLTGCS253 RENETEIIKC 263 LRNKDPQEIL273 LNEAFVVPYG283 TPLSVNFGPT293 VDGDFLTDMP303 DILLELGQFK 313 KTQILVGVNK323 DEGTAFLVYG333 APGFSKDNNS343 IITRKEFQEG353 LKIFFPGVSE 363 FGKESILFHY373 TDWVDDQRPE383 QYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNNSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
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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 .FP1 or .FP12 or .FP13 or :3FP1;style chemicals stick;color identity;select .A:82 or .A:115 or .A:116 or .A:120 or .A:128 or .A:197 or .A:328 or .A:437 or .A:438 or .A:439 or .A:440; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2~{S})-2-azanyl-3-[ethyl(methyl)carbamoyl]oxy-propanoic acid | Ligand Info | |||||
| Structure Description | Butyrylcolinesterase expressed in CHO cells co-crystallised with a rivastigmine analogue | PDB:6EYF | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [30] |
| 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 TLFGEAGAAS203 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BXT or .BXT2 or .BXT3 or :3BXT;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:196 or .A:197 or .A:199 or .A:200 or .A:201 or .A:202 or .A:203 or .A:223 or .A:224 or .A:225 or .A:226 or .A:231 or .A:285 or .A:286 or .A:288 or .A:329 or .A:398 or .A:438; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY115
4.018
GLY116
3.000
GLY117
2.722
GLY196
4.432
GLU197
1.331
ALA199
1.337
GLY200
3.046
ALA201
2.861
ALA202
2.769
SER203
4.806
GLN223
2.818
|
|||||
| Ligand Name: [3-[(1~{R})-1-(dimethylamino)ethyl]-4-oxidanyl-phenyl] ~{N}-ethyl-~{N}-methyl-carbamate | Ligand Info | |||||
| Structure Description | Butyrylcolinesterase expressed in CHO cells co-crystallised with a rivastigmine analogue | PDB:6EYF | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [30] |
| 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 TLFGEAGAAS203 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BY2 or .BY22 or .BY23 or :3BY2;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:78 or .A:82 or .A:116 or .A:117 or .A:119 or .A:120 or .A:285 or .A:328 or .A:329 or .A:332 or .A:430 or .A:437 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: N-[[(3S)-1-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]methyl]piperidin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of recombinant human butyrylcholinesterase in complex with a fluorescent coumarin-based probe | PDB:6R6V | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [31] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
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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 .JU5 or .JU52 or .JU53 or :3JU5;style chemicals stick;color identity;select .A:70 or .A:72 or .A:82 or .A:115 or .A:116 or .A:117 or .A:120 or .A:128 or .A:197 or .A:198 or .A:231 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:438 or .A:439 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP70
3.943
SER72
4.900
TRP82
3.402
GLY115
3.918
GLY116
3.053
GLY117
3.415
THR120
3.490
TYR128
4.497
GLU197
3.329
SER198
3.692
TRP231
3.500
|
|||||
| Ligand Name: 1-BENZYL-4-({[(1E)-2,2,2-TRICHLOROETHANIMIDOYL]OXY}METHYL)PYRIDINIUM | Ligand Info | |||||
| Structure Description | Crystal structure of soman-aged human butyrylcholinesterase in complex with benzyl pyridinium-4-methyltrichloroacetimidate | PDB:4B0O | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [20] |
| PDB Sequence |
DIIIATKNGK
12 VRGMQLTVFG22 GTVTAFLGIP32 YAQPPLGRLR42 FKKPQSLTKW52 SDIWNATKYA 62 NSCCQNIDQS72 FPGFHGSEMW82 NPNTDLSEDC92 LYLNVWIPAP102 KPKNATVLIW 112 IYGGGFQTGT122 SSLHVYDGKF132 LARVERVIVV142 SMNYRVGALG152 FLALPGNPEA 162 PGNMGLFDQQ172 LALQWVQKNI182 AAFGGNPKSV192 TLFGEAGAAS203 VSLHLLSPGS 213 HSLFTRAILQ223 SGSFNAPWAV233 TSLYEARNRT243 LNLAKLTGCS253 RENETEIIKC 263 LRNKDPQEIL273 LNEAFVVPYG283 TPLSVNFGPT293 VDGDFLTDMP303 DILLELGQFK 313 KTQILVGVNK323 DEGTAFLVYG333 APGFSKDNNS343 IITRKEFQEG353 LKIFFPGVSE 363 FGKESILFHY373 TDWVDDQRPE383 QYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNNSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .15F or .15F2 or .15F3 or :315F;style chemicals stick;color identity;select .A:70 or .A:78 or .A:79 or .A:82 or .A:116 or .A:117 or .A:119 or .A:120 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:430 or .A:437 or .A:438 or .A:439 or .A:440; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [7-[4-[2-[naphthalen-2-ylsulfonyl-[[(3~{S})-1-(phenylmethyl)piperidin-1-ium-3-yl]methyl]amino]ethyl]piperazin-4-ium-1-yl]-2,1,3-benzoxadiazol-4-yl]-oxidanyl-oxidanylidene-azanium | Ligand Info | |||||
| Structure Description | Structure of recombinant human butyrylcholinesterase in complex with a fluorescent NBD-based probe | PDB:6R6W | ||||
| Method | X-ray diffraction | Resolution | 2.47 Å | Mutation | Yes | [31] |
| 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 TDWVDDQRPE383 NYREALGDVV393 GDYNFICPAL403 EFTKKFSEWG 413 NNAFFYYFEH423 RSSKLPWPEW433 MGVMHGYEIE443 FVFGLPLERR453 DQYTKAEEIL 463 SRSIVKRWAN473 FAKYGNPQET483 QNQSTSWPVF493 KSTEQKYLTL503 NTESTRIMTK 513 LRAQQCRFWT523 SFFPKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JUB or .JUB2 or .JUB3 or :3JUB;style chemicals stick;color identity;select .A:70 or .A:72 or .A:78 or .A:82 or .A:116 or .A:117 or .A:119 or .A:120 or .A:198 or .A:231 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:328 or .A:329 or .A:332 or .A:398 or .A:430 or .A:437 or .A:438 or .A:440; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP70
3.678
SER72
4.808
GLY78
4.428
TRP82
3.525
GLY116
3.374
GLY117
3.577
GLN119
3.779
THR120
3.233
SER198
3.851
TRP231
3.479
THR284
4.255
PRO285
3.727
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structures of human cholinesterases in complex with huprine W and tacrine: elements of specificity for anti-Alzheimer's drugs targeting acetyl- and butyryl-cholinesterase. Biochem J. 2013 Aug 1;453(3):393-9. | ||||
| REF 2 | 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 3 | Human butyrylcholinesterase produced in insect cells: huprine-based affinity purification and crystal structure. FEBS J. 2012 Aug;279(16):2905-16. | ||||
| REF 4 | Development of an in-vivo active reversible butyrylcholinesterase inhibitor. Sci Rep. 2016 Dec 21;6:39495. | ||||
| REF 5 | Fine-Tuning the Biological Profile of Multitarget Mitochondriotropic Antioxidants for Neurodegenerative Diseases. Antioxidants (Basel). 2021 Feb 23;10(2):329. | ||||
| REF 6 | Crystal structure of human butyrylcholinesterase and of its complexes with substrate and products. J Biol Chem. 2003 Oct 17;278(42):41141-7. | ||||
| REF 7 | 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 8 | Development and crystallography-aided SAR studies of multifunctional BuChE inhibitors and 5-HT(6)R antagonists with beta-amyloid anti-aggregation properties. Eur J Med Chem. 2021 Dec 5;225:113792. | ||||
| REF 9 | Reaction of cresyl saligenin phosphate, the organophosphorus agent implicated in aerotoxic syndrome, with human cholinesterases: mechanistic studies employing kinetics, mass spectrometry, and X-ray structure analysis. Chem Res Toxicol. 2011 Jun 20;24(6):797-808. | ||||
| REF 10 | Comparison of the Binding of Reversible Inhibitors to Human Butyrylcholinesterase and Acetylcholinesterase: A Crystallographic, Kinetic and Calorimetric Study. Molecules. 2017 Nov 29;22(12):2098. | ||||
| REF 11 | Discovery, biological evaluation, and crystal structure of a novel nanomolar selective butyrylcholinesterase inhibitor. J Med Chem. 2014 Oct 9;57(19):8167-79. | ||||
| REF 12 | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J Med Chem. 2021 Jan 14;64(1):812-839. | ||||
| REF 13 | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease. Chem Commun (Camb). 2019 Mar 26;55(26):3765-3768. | ||||
| REF 14 | Structure-based development of nitroxoline derivatives as potential multifunctional anti-Alzheimer agents. Bioorg Med Chem. 2015 Aug 1;23(15):4442-4452. | ||||
| REF 15 | The Magic of Crystal Structure-Based Inhibitor Optimization: Development of a Butyrylcholinesterase Inhibitor with Picomolar Affinity and in Vivo Activity. J Med Chem. 2018 Jan 11;61(1):119-139. | ||||
| REF 16 | 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 17 | From tryptophan-based amides to tertiary amines: Optimization of a butyrylcholinesterase inhibitor series. Eur J Med Chem. 2022 Apr 15;234:114248. | ||||
| REF 18 | Discovery of multifunctional anti-Alzheimer's agents with a unique mechanism of action including inhibition of the enzyme butyrylcholinesterase and Gamma-aminobutyric acid transporters. Eur J Med Chem. 2021 Jun 5;218:113397. | ||||
| REF 19 | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies. Eur J Med Chem. 2023 Mar 5;249:115135. | ||||
| REF 20 | A step toward the reactivation of aged cholinesterases--crystal structure of ligands binding to aged human butyrylcholinesterase. Chem Biol Interact. 2013 Mar 25;203(1):19-23. | ||||
| REF 21 | Novel tacrine-tryptophan hybrids: Multi-target directed ligands as potential treatment for Alzheimer's disease. Eur J Med Chem. 2019 Apr 15;168:491-514. | ||||
| REF 22 | Sustainable Drug Discovery of Multi-Target-Directed Ligands for Alzheimer's Disease. J Med Chem. 2021 Apr 22;64(8):4972-4990. | ||||
| REF 23 | Structure-activity relationship study of tryptophan-based butyrylcholinesterase inhibitors. Eur J Med Chem. 2020 Dec 15;208:112766. | ||||
| REF 24 | N-alkylpiperidine carbamates as potential anti-Alzheimer's agents. Eur J Med Chem. 2020 Jul 1;197:112282. | ||||
| REF 25 | Multi-target-directed ligands for treating Alzheimer's disease: Butyrylcholinesterase inhibitors displaying antioxidant and neuroprotective activities. Eur J Med Chem. 2018 Aug 5;156:598-617. | ||||
| REF 26 | Inhibition pathways of the potent organophosphate CBDP with cholinesterases revealed by X-ray crystallographic snapshots and mass spectrometry. Chem Res Toxicol. 2013 Feb 18;26(2):280-9. | ||||
| REF 27 | Enantioseparation, in vitro testing, and structural characterization of triple-binding reactivators of organophosphate-inhibited cholinesterases. Biochem J. 2020 Aug 14;477(15):2771-2790. | ||||
| REF 28 | Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening. J Med Chem. 2016 Aug 25;59(16):7683-9. | ||||
| REF 29 | Structural study of the complex stereoselectivity of human butyrylcholinesterase for the neurotoxic V-agents. J Biol Chem. 2011 May 13;286(19):16783-9. | ||||
| REF 30 | Rivastigmine and metabolite analogues with putative Alzheimer's disease-modifying properties in a Caenorhabditis elegans model. doi:10.1038/s42004-019-0133-4. | ||||
| REF 31 | Development of potent reversible selective inhibitors of butyrylcholinesterase as fluorescent probes. J Enzyme Inhib Med Chem. 2020 Dec;35(1):498-505. | ||||
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