eF-site ID 3v0a-ABC PDB Code 3v0a Chain A, B, C click to enlarge Title 2.7 angstrom crystal structure of BoNT/Ai in complex with NTNHA Classification TOXIN Compound BoNT/A Source Clostridium botulinum (3V0A) 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 C:  SQVQLVESGGGLVQPGGSLRLSCAASGFTLGSRYMSWVRQ APGEGFEWVSSIEPSGTAWDGDSAKGRFTTSRDDAKNTLY LQMSNLQPEDTGVYYCATGYRTDTRIPGGSWGQGTQVTV Description (1)  BoNT/A, NTNH, Llama antibody F12 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 775 type sequence E description BINDING SITE FOR RESIDUE SO4 A 1299 source : AC3 8) chain A residue 779 type sequence K description BINDING SITE FOR RESIDUE SO4 A 1299 source : AC3 9) chain A residue 940 type sequence N description BINDING SITE FOR RESIDUE SO4 A 1299 source : AC3 10) chain A residue 1077 type sequence K description BINDING SITE FOR RESIDUE SO4 A 1299 source : AC3 11) chain A residue 1078 type sequence E description BINDING SITE FOR RESIDUE SO4 A 1299 source : AC3 12) chain A residue 763 type sequence N description BINDING SITE FOR RESIDUE SO4 A 1300 source : AC4 13) chain A residue 990 type sequence T description BINDING SITE FOR RESIDUE SO4 A 1300 source : AC4 14) chain A residue 1046 type sequence N description BINDING SITE FOR RESIDUE SO4 A 1300 source : AC4 15) chain A residue 1002 type sequence S description BINDING SITE FOR RESIDUE SO4 A 1301 source : AC5 16) chain A residue 1005 type sequence I description BINDING SITE FOR RESIDUE SO4 A 1301 source : AC5 17) chain A residue 1143 type sequence V description BINDING SITE FOR RESIDUE SO4 A 1302 source : AC6 18) chain A residue 1144 type sequence M description BINDING SITE FOR RESIDUE SO4 A 1302 source : AC6 19) chain A residue 1149 type sequence Y description BINDING SITE FOR RESIDUE SO4 A 1302 source : AC6 20) chain A residue 1293 type sequence E description BINDING SITE FOR RESIDUE SO4 A 1302 source : AC6 21) chain A residue 1294 type sequence R description BINDING SITE FOR RESIDUE SO4 A 1302 source : AC6 22) chain A residue 621 type sequence V description BINDING SITE FOR RESIDUE SO4 A 1303 source : AC7 23) chain A residue 623 type sequence T description BINDING SITE FOR RESIDUE SO4 A 1303 source : AC7 24) chain B residue 577 type sequence Q description BINDING SITE FOR RESIDUE SO4 A 1303 source : AC7 25) chain B residue 578 type sequence E description BINDING SITE FOR RESIDUE SO4 A 1303 source : AC7 26) chain A residue 959 type sequence N description BINDING SITE FOR RESIDUE SO4 A 1304 source : AC8 27) chain A residue 960 type sequence N description BINDING SITE FOR RESIDUE SO4 A 1304 source : AC8 28) chain A residue 961 type sequence E description BINDING SITE FOR RESIDUE SO4 A 1304 source : AC8 29) chain A residue 1061 type sequence R description BINDING SITE FOR RESIDUE SO4 A 1304 source : AC8 30) chain A residue 929 type sequence K description BINDING SITE FOR RESIDUE SO4 A 1305 source : AC9 31) chain A residue 930 type sequence N description BINDING SITE FOR RESIDUE SO4 A 1305 source : AC9 32) chain A residue 79 type sequence S description BINDING SITE FOR RESIDUE SO4 A 1306 source : BC1 33) chain A residue 80 type sequence T description BINDING SITE FOR RESIDUE SO4 A 1306 source : BC1 34) chain A residue 81 type sequence D description BINDING SITE FOR RESIDUE SO4 A 1306 source : BC1 35) chain A residue 169 type sequence G description BINDING SITE FOR RESIDUE SO4 A 1307 source : BC2 36) chain A residue 170 type sequence H description BINDING SITE FOR RESIDUE SO4 A 1307 source : BC2 37) chain A residue 173 type sequence L description BINDING SITE FOR RESIDUE SO4 A 1307 source : BC2 38) chain A residue 529 type sequence E description BINDING SITE FOR RESIDUE SO4 A 1307 source : BC2 39) chain A residue 295 type sequence S description BINDING SITE FOR RESIDUE SO4 A 1308 source : BC3 40) chain A residue 298 type sequence N description BINDING SITE FOR RESIDUE SO4 A 1308 source : BC3 41) chain A residue 416 type sequence L description BINDING SITE FOR RESIDUE SO4 A 1309 source : BC4 42) chain A residue 418 type sequence N description BINDING SITE FOR RESIDUE SO4 A 1309 source : BC4 43) chain A residue 417 type sequence K description BINDING SITE FOR RESIDUE SO4 A 1310 source : BC5 44) chain A residue 421 type sequence G description BINDING SITE FOR RESIDUE SO4 A 1310 source : BC5 45) chain A residue 422 type sequence L description BINDING SITE FOR RESIDUE SO4 A 1310 source : BC5 46) chain B residue 15 type sequence N description BINDING SITE FOR RESIDUE SO4 A 1310 source : BC5 47) chain B residue 356 type sequence K description BINDING SITE FOR RESIDUE SO4 B 1195 source : BC6 48) chain B residue 420 type sequence G description BINDING SITE FOR RESIDUE SO4 B 1195 source : BC6 49) chain B residue 421 type sequence D description BINDING SITE FOR RESIDUE SO4 B 1195 source : BC6 50) chain B residue 422 type sequence G description BINDING SITE FOR RESIDUE SO4 B 1195 source : BC6 51) chain B residue 486 type sequence K description BINDING SITE FOR RESIDUE SO4 B 1195 source : BC6 52) chain B residue 352 type sequence N description BINDING SITE FOR RESIDUE SO4 B 1196 source : BC7 53) chain B residue 353 type sequence N description BINDING SITE FOR RESIDUE SO4 B 1196 source : BC7 54) chain B residue 355 type sequence L description BINDING SITE FOR RESIDUE SO4 B 1196 source : BC7 55) chain B residue 361 type sequence K description BINDING SITE FOR RESIDUE SO4 B 1196 source : BC7 56) chain B residue 335 type sequence N description BINDING SITE FOR RESIDUE SO4 B 1197 source : BC8 57) chain B residue 337 type sequence N description BINDING SITE FOR RESIDUE SO4 B 1197 source : BC8 58) chain B residue 919 type sequence K description BINDING SITE FOR RESIDUE SO4 B 1198 source : BC9 59) chain B residue 924 type sequence K description BINDING SITE FOR RESIDUE SO4 B 1198 source : BC9 60) chain A residue 1179 type sequence R description BINDING SITE FOR RESIDUE SO4 B 1199 source : CC1 61) chain A residue 1240 type sequence Q description BINDING SITE FOR RESIDUE SO4 B 1199 source : CC1 62) chain B residue 1049 type sequence R description BINDING SITE FOR RESIDUE SO4 B 1199 source : CC1 63) chain B residue 50 type sequence S description BINDING SITE FOR RESIDUE SO4 B 1200 source : CC2 64) chain B residue 51 type sequence L description BINDING SITE FOR RESIDUE SO4 B 1200 source : CC2 65) chain B residue 52 type sequence S description BINDING SITE FOR RESIDUE SO4 B 1200 source : CC2 66) chain B residue 249 type sequence R description BINDING SITE FOR RESIDUE SO4 B 1201 source : CC3 67) chain B residue 425 type sequence S description BINDING SITE FOR RESIDUE SO4 B 1201 source : CC3 68) chain B residue 284 type sequence T description BINDING SITE FOR RESIDUE MES B 1202 source : CC4 69) chain B residue 292 type sequence K description BINDING SITE FOR RESIDUE MES B 1202 source : CC4 70) chain B residue 414 type sequence M description BINDING SITE FOR RESIDUE MES B 1203 source : CC5 71) chain B residue 506 type sequence A description BINDING SITE FOR RESIDUE MES B 1203 source : CC5 72) chain B residue 508 type sequence N description BINDING SITE FOR RESIDUE MES B 1203 source : CC5 73) chain B residue 509 type sequence T description BINDING SITE FOR RESIDUE MES B 1203 source : CC5 74) chain B residue 510 type sequence N description BINDING SITE FOR RESIDUE MES B 1203 source : CC5 75) chain B residue 511 type sequence N description BINDING SITE FOR RESIDUE MES B 1203 source : CC5 76) chain B residue 523 type sequence V description BINDING SITE FOR RESIDUE MES B 1203 source : CC5 77) chain B residue 1164 type sequence Y description BINDING SITE FOR RESIDUE MES B 1204 source : CC6 78) chain B residue 1181 type sequence N description BINDING SITE FOR RESIDUE MES B 1204 source : CC6 79) chain B residue 65 type sequence D description BINDING SITE FOR RESIDUE MES B 1205 source : CC7 80) chain B residue 66 type sequence S description BINDING SITE FOR RESIDUE MES B 1205 source : CC7 81) chain B residue 394 type sequence D description BINDING SITE FOR RESIDUE MES B 1205 source : CC7 82) chain C residue 100 type sequence R description BINDING SITE FOR RESIDUE SO4 C 144 source : CC8 83) chain A residue 224 type ACT_SITE sequence Q description ACT_SITE => ECO:0000255|PROSITE-ProRule:PRU10095 source Swiss-Prot : SWS_FT_FI2 84) 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 85) 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 86) 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 87) chain A residue 627-647 type TRANSMEM sequence IADITIIIPYIGPALNIGNML description Helical => ECO:0000255 source Swiss-Prot : SWS_FT_FI1 88) chain A residue 656-676 type TRANSMEM sequence LIFSGAVILLEFIPEIAIPVL description Helical => ECO:0000255 source Swiss-Prot : SWS_FT_FI1

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