eF-site ID 3v0b-AB PDB Code 3v0b Chain A, B click to enlarge Title 3.9 angstrom crystal structure of BoNT/Ai in complex with NTNHA Classification TOXIN Compound BoNT/A Source Clostridium botulinum (Q45914_CLOBO) Sequence A:  MPFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHN KIWVIPERDTFTNPEEGDLNPPPEAKQVPVSYYDSTYLST DNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGG STIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADI IQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESL EVDTNPLLGAGKFATDPAVTLAHQLIHAGHRLYGIAINPN RVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQEN EFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEK YLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKV LNAKTFLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAAN FNGQNTEINNMNFTKLKNFTGLFEFYKLLCVRGILNDLCI KVNNWDLFFSPSEDNFTNDLNKGEEITSDTNIEAAEENIS LDLIQQYYLTFNFDNEPENISIENLSSDIIGQLELMPNIE RFPNGKKYELDKYTMFHYLRAQEFEHGKSRIALTNSVNEA LLNPSRVYTFFSSDYVKKVNKATEAAMFLGWVEQLVYDFT DETSEVSTTDKIADITIIIPYIGPALNIGNMLYKDDFVGA LIFSGAVILLEFIPEIAIPVLGTFALVSYIANKVLTVQTI DNALSKRNEKWDEVYKYIVTNWLAKVNTQIDLIRKKMKEA LENQAEATKAIINYQYNQYTEEEKNNINFNIDDLSSKLNE SINKAMININKFLNQCSVSYLMNSMIPYGVKRLEDFDASL KDALLKYIYDNRGTLIGQVDRLKDKVNNTLSTDIPFQLSK YVDNQRLLSTFTEYIKNIINTSILNLRYESNHLIDLSRYA SKINIGSKVNFDPIDKNQIQLFNLESSKIEVILKNAIVYN SMYENFSTSFWIRIPKYFNSISLNNEYTIINCMENNSGWK VSLNYGEIIWTLQDTQEIKQRVVFKYSQMINISDYINRWI FVTITNNRLNNSKIYINGRLIDQKPISNLGNIHASNNIMF KLDGCRDTHRYIWIKYFNLFDKELNEKEIKDLYDNQSNSG ILKDFWGDYLQYDKPYYMLNLYDPNKYVDVNNVGIRGYMY LKGPRGSVMTTNIYLNSSLYRGAKFIIKKYASGNKDNIVR NNDRVYINVVVKNKEYRLATNASQAGVEKILSALEIPDVG NLSQVVVMKSKNDQGITNKCKMNLQDNNGNDIGFIGFHQF NNIAKLVASNWYNRQIERSSRTLGCSWEFIPVDDGWGERP B:  MNINDNLSINSPVDNKNVVVVRARKTDTVFKAFKVAPNIW VAPERYYGESLSIDEEYKVDGGIYDSNFLSQDSEKDKFLQ AIITLLKRINSTNAGEKLLSLISTAIPFPYGYIGYRETNY LSSEDNKSFYASNIVIFGPGANIVENNTVFYKKEDAENGM GTMTEIWFQPFLTYKYDEFYIDPAIELIKCLIKSLYFLYG IKPSDDLVIPYRLRSELENIEYSQLNIVDLLVSGGIDPKF INTDPYWFTDNYFSNAKKVFEDHRNIYETEIEGNNAIGND IKLRLKQKFRININDIWELNLNYFSKEFSIMMPDRFNNAL KHFYRKQYYKIDYPENYSINGFVNGQINAQLSLSDRNQDI INKPEEIINLLNGNNVSLMRSNIYGDGLKSTVDDFYSNYK IPYNRADSSLDNVNIGVIDNIPEIIDVNPYKENCDKFSPV QKITSTREINTNIPWPINYLQAQNTNNEKFSLSSDFVEVV SSKDKSLVYSFLSNVMFYLDSIKDNSPIDTDKKYYLWLRE IFRNYSFDITATQEINTNCGINKVVTWFGKALNILNTSDS FVEEFQNLGAISLINKKENLSMPIIESYEIPNDMLGLPLN DLNEKLFNIYSKNTAYFKKIYYNFLDQWWTQYYSQYFDLI CMAKRSVLAQETLIKRIIQKKLSYLIGNSNISSDNLALMN LTTTNTLRDISNESQIAMNNVDSFLNNAAICVFESNIYPK FISFMEQCINNINIKTKEFIQKCTNINEDEKLQLINQNVF NSLDFEFLNIQNMKSLFSSETALLIKEETWPYELVLYAFK EPGNNVIGDASGKNTSIEYSKDIGLVYGINSDALYLNGSN QSISFSNDFFENGLTNSFSIYFWLRNLGKDTIKSKLIGSK EDNCGWEIYFQDTGLVFNMIDSNGNEKNIYLSDVSNNSWH YITISVDRLKEQLLIFIDDNLVANESIKEILNIYSSNIIS LLSENNPSYIEGLTILNKPTTSQEVLSNYFEVLNNSYIRD SNEERLEYNKTYQLYNYVFSDKPICEVKQNNNIYLTINNT NNLNLQASKFKLLSINPNKQYVQKLDEVIISVLDNMEKYI DISEDNRLQLIDNKNNAKKMIISNDIFISNCLTLSYNGKY ICLSMKDENHNWMICNNDMSKYLYLWSFKP Description (1)  BoNT/A, NTNH Functional site 1) chain A residue 223 type sequence H description BINDING SITE FOR RESIDUE ZN A 1297 source : AC1 2) chain A residue 227 type sequence H description BINDING SITE FOR RESIDUE ZN A 1297 source : AC1 3) chain A residue 262 type sequence E description BINDING SITE FOR RESIDUE ZN A 1297 source : AC1 4) chain A residue 575 type sequence A description BINDING SITE FOR RESIDUE CA A 1298 source : AC2 5) chain A residue 578 type sequence N description BINDING SITE FOR RESIDUE CA A 1298 source : AC2 6) chain A residue 581 type sequence R description BINDING SITE FOR RESIDUE CA A 1298 source : AC2 7) chain A residue 223 type BINDING sequence H description BINDING => ECO:0000255|PROSITE-ProRule:PRU10095, ECO:0000269|PubMed:17173035, ECO:0000305|PubMed:9783750, ECO:0007744|PDB:2NYY, ECO:0007744|PDB:2NZ9, ECO:0007744|PDB:3BTA, ECO:0007744|PDB:3QIX, ECO:0007744|PDB:3QIY, ECO:0007744|PDB:3QIZ, ECO:0007744|PDB:3QJ0 source Swiss-Prot : SWS_FT_FI3 8) chain A residue 227 type BINDING sequence H description BINDING => ECO:0000255|PROSITE-ProRule:PRU10095, ECO:0000269|PubMed:17173035, ECO:0000305|PubMed:9783750, ECO:0007744|PDB:2NYY, ECO:0007744|PDB:2NZ9, ECO:0007744|PDB:3BTA, ECO:0007744|PDB:3QIX, ECO:0007744|PDB:3QIY, ECO:0007744|PDB:3QIZ, ECO:0007744|PDB:3QJ0 source Swiss-Prot : SWS_FT_FI3 9) chain A residue 224 type ACT_SITE sequence Q description ACT_SITE => ECO:0000255|PROSITE-ProRule:PRU10095 source Swiss-Prot : SWS_FT_FI2 10) chain A residue 627-647 type TRANSMEM sequence IADITIIIPYIGPALNIGNML description Helical => ECO:0000255 source Swiss-Prot : SWS_FT_FI1 11) chain A residue 656-676 type TRANSMEM sequence LIFSGAVILLEFIPEIAIPVL description Helical => ECO:0000255 source Swiss-Prot : SWS_FT_FI1 12) chain A residue 262 type BINDING sequence E description BINDING => ECO:0000255|PROSITE-ProRule:PRU10095, ECO:0000269|PubMed:17173035, ECO:0007744|PDB:2NYY, ECO:0007744|PDB:2NZ9, ECO:0007744|PDB:3BTA, ECO:0007744|PDB:3QIX, ECO:0007744|PDB:3QIY, ECO:0007744|PDB:3QIZ, ECO:0007744|PDB:3QJ0 source Swiss-Prot : SWS_FT_FI4

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