Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T98711 | Target Info | |||
| Target Name | HUMAN cholinesterase (BCHE) | ||||
| Synonyms | Pseudocholinesterase; Choline esterase II; CHE1; Butyrylcholine esterase; Acylcholine acylhydrolase | ||||
| Gene Name | BCHE | ||||
| Biochemical Class | Type-B carboxylesterase/lipase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | O-[(S)-Hydroxy(methyl)phosphoryl]-L-serine | Ligand Info | |||
| Canonical SMILES | CP(=O)(O)OCC(C(=O)O)N | ||||
| InChI | 1S/C4H10NO5P/c1-11(8,9)10-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1 | ||||
| InChIKey | GQKAGYTWOXMURY-VKHMYHEASA-N | ||||
| PubChem Compound ID | 13369167 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4B0O Crystal structure of soman-aged human butyrylcholinesterase in complex with benzyl pyridinium-4-methyltrichloroacetimidate | ||||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [1] |
| 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
|
|||||
|
|
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
|
|||||
| PDB ID: 4B0P Crystal structure of soman-aged human butyrylcholinesterase in complex with methyl 2-(pentafluorobenzyloxyimino)pyridinium | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| 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
|
|||||
|
|
GLY115
3.791
GLY116
2.828
GLY117
2.717
PHE118
4.957
GLY196
4.418
GLU197
1.331
ALA199
1.334
GLY200
3.040
ALA201
2.806
ALA202
2.897
|
|||||
| PDB ID: 4AXB Crystal structure of soman-aged human butyrylcholinesterase in complex with 2-PAM | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| 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
|
|||||
|
|
GLY115
3.809
GLY116
2.844
GLY117
2.579
PHE118
4.837
GLY196
4.460
GLU197
1.343
ALA199
1.332
GLY200
2.830
ALA201
2.744
ALA202
2.745
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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. | ||||
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