Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T46616 | Target Info | |||
| Target Name | Bacterial Botulinum toxin A (Bact botA) | ||||
| Synonyms | botA | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | Bact botA | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: (3R)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-pentylpentanediamide | Ligand Info | |||||
| Structure Description | Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with noncovalent inhibitor 59 | PDB:6XCF | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [1] |
| PDB Sequence |
MQFVNKQFNY
10 KDPVNGVDIA20 YIKIPNVGQM30 QPVKAFKIHN40 KIWVIPERDT50 FTNPEEGDLN 60 PPPPVSYYDS75 TYLSTDNEKD85 NYLKGVTKLF95 ERIYSTDLGR105 MLLTSIVRGI 115 PFWGGSTIDT125 ELKVIDTNCI135 NVIQPDGSYR145 SEELNLVIIG155 PSADIIQFEC 165 KSFGHEVLNL175 TRNGYGSTQY185 IRFSPDFTFG195 FEESLEVDTN205 PLLGAGKFAT 215 DPAVTLAHEL225 IHAGHRLYGI235 AINPNRVFKV245 NTNAYYEMSG255 LEVSFEELRT 265 FGGHDAKFID275 SLQENEFRLY285 YYNKFKDIAS295 TLNKAKSIVG305 TTASLQYMKN 315 VFKEKYLLSE325 DTSGKFSVDK335 LKFDKLYKML345 TEIYTEDNFV355 KFFKVLNRKT 365 YLNFDKAVFK375 INIVPKVNYT385 IYDGFNLRNT395 NLAANFNGQN405 TEINNMNFTK 415 LKNFTGL
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| Ligand Name: N-hydroxy-6-sulfanylhexanamide | Ligand Info | |||||
| Structure Description | Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 20 | PDB:6XCB | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [1] |
| PDB Sequence |
QFVNKQFNYK
11 DPVNGVDIAY21 IKIPNVQMQP32 VKAFKIHNKI42 WVIPERDTFT52 NPEEGDLNPP 62 PEAKQVPVSY72 YDSTYLSTDN82 EKDNYLKGVT92 KLFERIYSTD102 LGRMLLTSIV 112 RGIPFWGGST122 IDTELKVIDT132 NCINVIQSYR145 SEELNLVIIG155 PSADIIQFEC 165 KSFGLNLTRN178 GYGSTQYIRF188 SPDFTFGFEE198 SLEVDTNPLL208 GAGKFATDPA 218 VTLAHELIHA228 GHRLYGIAIN238 PNRVFKVNTN248 AYYEMSGLEV258 SFEELRTFGG 268 HDAKFIDSLQ278 ENEFRLYYYN288 KFKDIASTLN298 KAKSIVGTTA308 SLQYMKNVFK 318 EKYLLSEDTS328 GKFSVDKLKF338 DKLYKMLTEI348 YTEDNFVKFF358 KVLNRKTYLN 368 FDKAVFKINI378 VPKVNYTIYD388 GFNLRNTNLA398 ANFNGQNTEI408 NNMNFTKLKN 418 FTGL
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| Ligand Name: N-hydroxy-5-sulfanylpentanamide | Ligand Info | |||||
| Structure Description | Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 21 | PDB:6XCC | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
MQFVNKQFNY
10 KDPVNGVDIA20 YIKIPNVGQM30 QPVKAFKIHN40 KIWVIPERDT50 FTNPEEGDLN 60 PPPEAKQVPV70 SYYDSTYLST80 DNEKDNYLKG90 VTKLFERIYS100 TDLGRMLLTS 110 IVRGIPFWGG120 STIDTELKVI130 DTNCINVIQP140 DGSYRSEELN150 LVIIGPSADI 160 IQFECKSFGH170 EVLNLTRNGY180 GSTQYIRFSP190 DFTFGFEESL200 EVDTNPLLGA 210 GKFATDPAVT220 LAHELIHAGH230 RLYGIAINPN240 RVFKVNTNAY250 YEMSGLEVSF 260 EELRTFGGHD270 AKFIDSLQEN280 EFRLYYYNKF290 KDIASTLNKA300 KSIVGTTASL 310 QYMKNVFKEK320 YLLSEDTSGK330 FSVDKLKFDK340 LYKMLTEIYT350 EDNFVKFFKV 360 LNRKTYLNFD370 KAVFKINIVP380 KVNYTIYDGF390 NLRNTNLAAN400 FNGQNTEINN 410 MNFTKLKNFT420 GLF
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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 .UZV or .UZV2 or .UZV3 or :3UZV;style chemicals stick;color identity;select .A:163 or .A:164 or .A:165 or .A:223 or .A:224 or .A:227 or .A:262 or .A:363 or .A:366; 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-hydroxy-7-sulfanylheptanamide | Ligand Info | |||||
| Structure Description | Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 22 | PDB:6XCD | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [1] |
| PDB Sequence |
MQFVNKQFNY
10 KDPVNGVDIA20 YIKIPNVGQM30 QPVKAFKIHN40 KIWVIPERDT50 FTNPEEGDLN 60 PPPEAKQVPV70 SYYDSTYLST80 DNEKDNYLKG90 VTKLFERIYS100 TDLGRMLLTS 110 IVRGIPFWGG120 STIDTELKVI130 DTNCINVIQP140 DGSYRSEELN150 LVIIGPSADI 160 IQFECKSFGH170 EVLNLTRNGY180 GSTQYIRFSP190 DFTFGFEESL200 EVDTNPLLGA 210 GKFATDPAVT220 LAHELIHAGH230 RLYGIAINPN240 RVFKVNTNAY250 YEMSGLEVSF 260 EELRTFGGHD270 AKFIDSLQEN280 EFRLYYYNKF290 KDIASTLNKA300 KSIVGTTASL 310 QYMKNVFKEK320 YLLSEDTSGK330 FSVDKLKFDK340 LYKMLTEIYT350 EDNFVKFFKV 360 LNRKTYLNFD370 KAVFKINIVP380 KVNYTIYDGF390 NLRNTNLAAN400 FNGQNTEINN 410 MNFTKLKNFT420 GLF
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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 .UZS or .UZS2 or .UZS3 or :3UZS;style chemicals stick;color identity;select .A:163 or .A:164 or .A:165 or .A:223 or .A:224 or .A:227 or .A:231 or .A:262 or .A:363 or .A:366; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3S)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-(3-sulfanylpropyl)pentanediamide | Ligand Info | |||||
| Structure Description | Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 53 | PDB:6XCE | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
MQFVNKQFNY
10 KDPVNGVDIA20 YIKIPNVGQM30 QPVKAFKIHN40 KIWVIPERDT50 FTNPEEGDLN 60 PPPEAKQVPV70 SYYDSTYLST80 DNEKDNYLKG90 VTKLFERIYS100 TDLGRMLLTS 110 IVRGIPFWGG120 STIDTELKVI130 DTNCINVIQP140 DGSYRSEELN150 LVIIGPSADI 160 IQFECKSFGH170 EVLNLTRNGY180 GSTQYIRFSP190 DFTFGFEESL200 EVDTNPLLGA 210 GKFATDPAVT220 LAHELIHAGH230 RLYGIAINPN240 RVFKVNTNAY250 YEMSGLEVSF 260 EELRTFGGHD270 AKFIDSLQEN280 EFRLYYYNKF290 KDIASTLNKA300 KSIVGTTASL 310 QYMKNVFKEK320 YLLSEDTSGK330 FSVDKLKFDK340 LYKMLTEIYT350 EDNFVKFFKV 360 LNRKTYLNFD370 KAVFKINIVP380 KVNYTIYDGF390 NLRNTNLAAN400 FNGQNTEINN 410 MNFTKLKNFT420 GLF
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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 .UZM or .UZM2 or .UZM3 or :3UZM;style chemicals stick;color identity;select .A:70 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:186 or .A:194 or .A:215 or .A:220 or .A:223 or .A:224 or .A:227 or .A:262 or .A:351 or .A:363 or .A:366 or .A:370; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2S,3S)-2-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide | Ligand Info | |||||
| Structure Description | Botulism Neurooxin Light Chain A app form | PDB:7KYF | ||||
| Method | X-ray diffraction | Resolution | 2.33 Å | Mutation | No | [2] |
| PDB Sequence |
FVNKQFNYKD
12 PVNGVDIAYI22 KIPNVMQPVK34 AFKIHNKIWV44 IPERDTFTNP54 EEGDLNPPPE 64 AKQVPVSYYD74 STYLSTDNEK84 DNYLKGVTKL94 FERIYSTDLG104 RMLLTSIVRG 114 IPFWGGSTID124 TELKVIDTNC134 INVIQPDGSY144 RSEELNLVII154 GPSADIIQFE 164 CKSFGHEVLN174 LTRNGYGSTQ184 YIRFSPDFTF194 GFEEAGKFAT215 DPAVTLAHEL 225 IHAGHRLYGI235 AINPNRVFKV245 NTNASGLEVS259 FEELRTFGGH269 DAKFIDSLQE 279 NEFRLYYYNK289 FKDIASTLNK299 AKSIVGTTAS309 LQYMKNVFKE319 KYLLSEDTSG 329 KFSVDKLKFD339 KLYKMLTEIY349 TEDNFVKFFK359 VLNRKTYLNF369 DKAVFKINIV 379 PKVNYTIYDG389 FNLRNTNLAA399 NFNGQNTEIN409 NMNFTKLK
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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 .XC1 or .XC12 or .XC13 or :3XC1;style chemicals stick;color identity;select .C:69 or .C:70 or .C:161 or .C:162 or .C:163 or .C:164 or .C:220 or .C:223 or .C:224 or .C:227 or .C:262 or .C:363 or .C:366 or .C:367 or .C:368 or .C:369 or .C:370; 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-[(3,5-dichlorophenyl)sulfonyl]-L-phenylalanyl-N-hydroxy-L-valinamide | Ligand Info | |||||
| Structure Description | Botulism Neurooxin Light Chain A app form | PDB:7KYH | ||||
| Method | X-ray diffraction | Resolution | 2.91 Å | Mutation | No | [2] |
| PDB Sequence |
FVNKQFNYKD
12 PVNGVDIAYI22 KIPNVMQPVK34 AFKIHNKIWV44 IPERDTFTNP54 EEGDLNPPPE 64 AKQVPVSYYD74 STYLSTDNEK84 DNYLKGVTKL94 FERIYSTDLG104 RMLLTSIVRG 114 IPFWGGSTID124 TELKVIDTNC134 INVIQPDGSY144 RSEELNLVII154 GPSADIIQFE 164 CKSFGHEVLN174 LTRNGYGSTQ184 YIRFSPDFTF194 GFEEAGKFAT215 DPAVTLAHEL 225 IHAGHRLYGI235 AINPNVSFEE262 LRTFGGHDAK272 FIDSLQENEF282 RLYYYNKFKD 292 IASTLNKAKS302 IVGTTASLQY312 MKNVFKEKYL322 LSEDTSGKFS332 VDKLKFDKLY 342 KMLTEIYTED352 NFVKFFKVLN362 RKTYLNFDKA372 VFKINIVPKV382 NYTIYDGFNL 392 RNTNLAANFN402 GQNTEINNMN412 FTKLK
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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 .XBM or .XBM2 or .XBM3 or :3XBM;style chemicals stick;color identity;select .A:69 or .A:70 or .A:161 or .A:162 or .A:163 or .A:164 or .A:194 or .A:220 or .A:223 or .A:224 or .A:227 or .A:262 or .A:363 or .A:366 or .A:367 or .A:369 or .A:370; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A. J Med Chem. 2020 Oct 8;63(19):11100-11120. | ||||
| REF 2 | Discovery of Dipeptides as Potent Botulinum Neurotoxin A Light-Chain Inhibitors. ACS Med Chem Lett. 2021 Jan 27;12(2):295-301. | ||||
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