ID 5V8RA STANDARD; PRT; 444 AA. DT CONVERTED FROM PDB (SEQRES) 5V8R DE Botulinum neurotoxin type A OS Clostridium botulinum CC EXPDTA X-RAY DIFFRACTION CC RESOLU 1.900 CC R-Factor 0.177 FT #SUB 15 -5 VAL A 360 340 LYS B Protein A 5 FT #SUB 17 -3 ARG A 122 102 ASP B Protein S 3 FT #SUB 17 -3 ARG A 126 106 MET B Protein B 1 FT #SUB 18 -2 GLY A 126 106 MET B Protein B 4 FT #SUB 18 -2 GLY A 360 340 LYS B Protein B 2 FT #SUB 18 -2 GLY A 364 344 MET B Protein B 8 FT #SUB 19 -1 SER A 130 110 SER B Protein S 4 FT #SUB 19 -1 SER A 342 322 LEU B Protein B 2 FT #SUB 19 -1 SER A 361 341 LEU B Protein S 1 FT #SUB 20 0 HIS A 129 109 THR B Protein A 2 FT #SUB 20 0 HIS A 133 113 ARG B Protein S 9 FT #SUB 20 0 HIS A 253 233 TYR B Protein S 1 FT #SUB 20 0 HIS A 339 319 GLU B Protein S 5 FT #SUB 20 0 HIS A 340 320 LYS B Protein S 4 FT #SUB 20 0 HIS A 342 322 LEU B Protein S 2 FT #SUB 21 1 MET A 129 109 THR B Protein B 1 FT #SUB 21 1 MET A 133 113 ARG B Protein B 4 FT #SUB 22 2 GLN A 122 102 ASP B Protein S 1 FT #SUB 22 2 GLN A 125 105 ARG B Protein S 4 FT #SUB 22 2 GLN A 126 106 MET B Protein S 2 FT #SUB 22 2 GLN A 129 109 THR B Protein S 1 FT #SUB 24 4 VAL A 133 113 ARG B Protein B 3 FT #SUB 25 5 ASN A 133 113 ARG B Protein B 7 FT #SUB 25 5 ASN A 339 319 GLU B Protein B 1 FT #SUB 26 6 LYS A 332 312 TYR B Protein S 1 FT #SUB 26 6 LYS A 339 319 GLU B Protein B 3 FT #SUB 27 7 GLN A 339 319 GLU B Protein A 3 FT #SUB 29 9 ASN A 338 318 LYS B Protein S 1 FT #SUB 33 13 PRO A 331 311 GLN B Protein S 3 FT #SUB 33 13 PRO A 335 315 ASN B Protein S 1 FT #SUB 35 15 ASN A 329 309 SER B Protein S 1 FT #SUB 35 15 ASN A 332 312 TYR B Protein S 6 FT #SUB 37 17 VAL A 332 312 TYR B Protein S 5 FT #SUB 38 18 ASP A 332 312 TYR B Protein S 4 FT #SUB 119 99 TYR A 119 99 TYR B Protein S 5 FT #SUB 122 102 ASP A 17 -3 ARG B Protein S 5 FT #SUB 125 105 ARG A 22 2 GLN B Protein S 4 FT #SUB 125 105 ARG A 125 105 ARG B Protein S 16 FT #SUB 126 106 MET A 18 -2 GLY B Protein S 3 FT #SUB 126 106 MET A 22 2 GLN B Protein A 3 FT #SUB 129 109 THR A 20 0 HIS B Protein S 2 FT #SUB 129 109 THR A 21 1 MET B Protein S 2 FT #SUB 129 109 THR A 22 2 GLN B Protein S 3 FT #SUB 130 110 SER A 19 -1 SER B Protein A 4 FT #SUB 133 113 ARG A 20 0 HIS B Protein S 5 FT #SUB 133 113 ARG A 25 5 ASN B Protein S 4 FT #SUB 133 113 ARG A 26 6 LYS B Protein S 1 FT #SUB 253 233 TYR A 20 0 HIS B Protein S 2 FT #SUB 331 311 GLN A 33 13 PRO B Protein S 8 FT #SUB 332 312 TYR A 35 15 ASN B Protein S 9 FT #SUB 332 312 TYR A 37 17 VAL B Protein S 1 FT #SUB 332 312 TYR A 38 18 ASP B Protein S 1 FT #SUB 336 316 VAL A 26 6 LYS B Protein S 1 FT #SUB 339 319 GLU A 20 0 HIS B Protein A 4 FT #SUB 339 319 GLU A 25 5 ASN B Protein S 1 FT #SUB 339 319 GLU A 26 6 LYS B Protein S 1 FT #SUB 339 319 GLU A 27 7 GLN B Protein S 1 FT #SUB 340 320 LYS A 20 0 HIS B Protein B 4 FT #SUB 342 322 LEU A 19 -1 SER B Protein S 2 FT #SUB 342 322 LEU A 20 0 HIS B Protein S 2 FT #SUB 360 340 LYS A 15 -5 VAL B Protein S 4 FT #SUB 360 340 LYS A 18 -2 GLY B Protein S 2 FT #SUB 361 341 LEU A 19 -1 SER B Protein S 1 FT #SUB 364 344 MET A 18 -2 GLY B Protein S 2 FT #HET 181 161 ILE A 2 502 90J A B 4 FT #HET 182 162 GLN A 2 502 90J A B 4 FT #HET 183 163 PHE A 2 502 90J A A 14 FT #HET 214 194 PHE A 2 502 90J A S 5 FT #HET 240 220 THR A 2 502 90J A A 8 FT #HET 243 223 HIS A 1 501 ZN A S 3 FT #HET 243 223 HIS A 2 502 90J A S 7 FT #HET 244 224 GLU A 2 502 90J A S 6 FT #HET 247 227 HIS A 1 501 ZN A S 3 FT #HET 282 262 GLU A 1 501 ZN A S 3 FT #HET 282 262 GLU A 2 502 90J A S 4 FT #HET 371 351 GLU A 2 502 90J A S 3 FT #HET 383 363 ARG A 2 502 90J A S 3 FT #HET 386 366 TYR A 2 502 90J A S 3 FT DISORDER 1 8 FT DISORDER 47 48 FT DISORDER 84 89 FT DISORDER 222 225 FT DISORDER 265 277 FT DISORDER 326 327 FT DISORDER 389 389 FT DISORDER 439 444 CC SEQUENCE 402 AA (ATOM); CC HHSSGLVPRG SHMQFVNKQF NYKDPVNGVD IAYIKIPNQM QPVKAFKIHN KIWVIPERDT CC FTNPEEGDLN PPPVSYYDST YLSTDNEKDN YLKGVTKLFE RIYSTDLGRM LLTSIVRGIP CC FWGGSTIDTE LKVIDTNCIN VIQPDGSYRS EELNLVIIGP SADIIQFECK SFGHEVLNLT CC RNGYGSTQYI RFSPDFTFGF EESLEPLLGA GKFATDPAVT LAHELIHAGH RLYGIAINPN CC RVFKVSFEEL RTFGGHDAKF IDSLQENEFR LYYYNKFKDI ASTLNKAKSI VGASLQYMKN CC VFKEKYLLSE DTSGKFSVDK LKFDKLYKML TEIYTEDNFV KFFKVLNRKT YLNDKAVFKI CC NIVPKVNYTI YDGFNLRNTN LAANFNGQNT EINNMNFTKL KN CC !---- CC ALIGNMENT OF SEQRES AND ATOMRES CC SEQRES MGSSHHHHHHSSGLVPRGSHMQFVNKQFNYKDPVNGVDIAYIKIPNVGQM CC ATOM --------HHSSGLVPRGSHMQFVNKQFNYKDPVNGVDIAYIKIPN--QM CC ************************************** ** CC SEQRES QPVKAFKIHNKIWVIPERDTFTNPEEGDLNPPPEAKQVPVSYYDSTYLST CC ATOM QPVKAFKIHNKIWVIPERDTFTNPEEGDLNPPP------VSYYDSTYLST CC ********************************* *********** CC SEQRES DNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVI CC ATOM DNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVI CC ************************************************** CC SEQRES DTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGY CC ATOM DTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGY CC ************************************************** CC SEQRES GSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVTLAHELIHAGH CC ATOM GSTQYIRFSPDFTFGFEESLE----PLLGAGKFATDPAVTLAHELIHAGH CC ********************* ************************* CC SEQRES RLYGIAINPNRVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQEN CC ATOM RLYGIAINPNRVFK-------------VSFEELRTFGGHDAKFIDSLQEN CC ************** *********************** CC SEQRES EFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEKYLLSEDTSGK CC ATOM EFRLYYYNKFKDIASTLNKAKSIVG--ASLQYMKNVFKEKYLLSEDTSGK CC ************************* *********************** CC SEQRES FSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINIVP CC ATOM FSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLN-DKAVFKINIVP CC ************************************** *********** CC SEQRES KVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKNFTGLFE CC ATOM KVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKN------ CC ************************************** SQ SEQUENCE 444 AA; MW; CN; MGSSHHHHHH SSGLVPRGSH MQFVNKQFNY KDPVNGVDIA YIKIPNVGQM QPVKAFKIHN KIWVIPERDT FTNPEEGDLN PPPEAKQVPV SYYDSTYLST DNEKDNYLKG VTKLFERIYS TDLGRMLLTS IVRGIPFWGG STIDTELKVI DTNCINVIQP DGSYRSEELN LVIIGPSADI IQFECKSFGH EVLNLTRNGY GSTQYIRFSP DFTFGFEESL EVDTNPLLGA GKFATDPAVT LAHELIHAGH RLYGIAINPN RVFKVNTNAY YEMSGLEVSF EELRTFGGHD AKFIDSLQEN EFRLYYYNKF KDIASTLNKA KSIVGTTASL QYMKNVFKEK YLLSEDTSGK FSVDKLKFDK LYKMLTEIYT EDNFVKFFKV LNRKTYLNFD KAVFKINIVP KVNYTIYDGF NLRNTNLAAN FNGQNTEINN MNFTKLKNFT GLFE // ID 5V8RB STANDARD; PRT; 444 AA. DT CONVERTED FROM PDB (SEQRES) 5V8R DE Botulinum neurotoxin type A OS Clostridium botulinum CC EXPDTA X-RAY DIFFRACTION CC RESOLU 1.900 CC R-Factor 0.177 FT #SUB 15 -5 VAL B 360 340 LYS A Protein A 4 FT #SUB 17 -3 ARG B 122 102 ASP A Protein S 5 FT #SUB 18 -2 GLY B 126 106 MET A Protein B 3 FT #SUB 18 -2 GLY B 360 340 LYS A Protein B 2 FT #SUB 18 -2 GLY B 364 344 MET A Protein B 2 FT #SUB 19 -1 SER B 130 110 SER A Protein S 4 FT #SUB 19 -1 SER B 342 322 LEU A Protein B 2 FT #SUB 19 -1 SER B 361 341 LEU A Protein S 1 FT #SUB 20 0 HIS B 129 109 THR A Protein A 2 FT #SUB 20 0 HIS B 133 113 ARG A Protein S 5 FT #SUB 20 0 HIS B 253 233 TYR A Protein S 2 FT #SUB 20 0 HIS B 339 319 GLU A Protein S 4 FT #SUB 20 0 HIS B 340 320 LYS A Protein S 4 FT #SUB 20 0 HIS B 342 322 LEU A Protein S 2 FT #SUB 21 1 MET B 129 109 THR A Protein B 2 FT #SUB 22 2 GLN B 125 105 ARG A Protein S 4 FT #SUB 22 2 GLN B 126 106 MET A Protein S 3 FT #SUB 22 2 GLN B 129 109 THR A Protein A 3 FT #SUB 25 5 ASN B 133 113 ARG A Protein A 4 FT #SUB 25 5 ASN B 339 319 GLU A Protein B 1 FT #SUB 26 6 LYS B 133 113 ARG A Protein S 1 FT #SUB 26 6 LYS B 336 316 VAL A Protein S 1 FT #SUB 26 6 LYS B 339 319 GLU A Protein B 1 FT #SUB 27 7 GLN B 339 319 GLU A Protein B 1 FT #SUB 33 13 PRO B 331 311 GLN A Protein A 8 FT #SUB 35 15 ASN B 332 312 TYR A Protein S 9 FT #SUB 37 17 VAL B 332 312 TYR A Protein S 1 FT #SUB 38 18 ASP B 332 312 TYR A Protein S 1 FT #SUB 119 99 TYR B 119 99 TYR A Protein S 5 FT #SUB 122 102 ASP B 17 -3 ARG A Protein S 3 FT #SUB 122 102 ASP B 22 2 GLN A Protein S 1 FT #SUB 125 105 ARG B 22 2 GLN A Protein S 4 FT #SUB 125 105 ARG B 125 105 ARG A Protein S 16 FT #SUB 126 106 MET B 17 -3 ARG A Protein S 1 FT #SUB 126 106 MET B 18 -2 GLY A Protein S 4 FT #SUB 126 106 MET B 22 2 GLN A Protein A 2 FT #SUB 129 109 THR B 20 0 HIS A Protein S 2 FT #SUB 129 109 THR B 21 1 MET A Protein S 1 FT #SUB 129 109 THR B 22 2 GLN A Protein S 1 FT #SUB 130 110 SER B 19 -1 SER A Protein A 4 FT #SUB 133 113 ARG B 20 0 HIS A Protein S 9 FT #SUB 133 113 ARG B 21 1 MET A Protein S 4 FT #SUB 133 113 ARG B 24 4 VAL A Protein S 3 FT #SUB 133 113 ARG B 25 5 ASN A Protein S 7 FT #SUB 253 233 TYR B 20 0 HIS A Protein S 1 FT #SUB 329 309 SER B 35 15 ASN A Protein S 1 FT #SUB 331 311 GLN B 33 13 PRO A Protein S 3 FT #SUB 332 312 TYR B 26 6 LYS A Protein S 1 FT #SUB 332 312 TYR B 35 15 ASN A Protein A 6 FT #SUB 332 312 TYR B 37 17 VAL A Protein S 5 FT #SUB 332 312 TYR B 38 18 ASP A Protein S 4 FT #SUB 335 315 ASN B 33 13 PRO A Protein S 1 FT #SUB 338 318 LYS B 29 9 ASN A Protein S 1 FT #SUB 339 319 GLU B 20 0 HIS A Protein A 5 FT #SUB 339 319 GLU B 25 5 ASN A Protein S 1 FT #SUB 339 319 GLU B 26 6 LYS A Protein S 3 FT #SUB 339 319 GLU B 27 7 GLN A Protein S 3 FT #SUB 340 320 LYS B 20 0 HIS A Protein B 4 FT #SUB 342 322 LEU B 19 -1 SER A Protein S 2 FT #SUB 342 322 LEU B 20 0 HIS A Protein S 2 FT #SUB 360 340 LYS B 15 -5 VAL A Protein S 5 FT #SUB 360 340 LYS B 18 -2 GLY A Protein S 2 FT #SUB 361 341 LEU B 19 -1 SER A Protein S 1 FT #SUB 364 344 MET B 18 -2 GLY A Protein S 8 FT #HET 181 161 ILE B 4 502 90J B B 4 FT #HET 182 162 GLN B 4 502 90J B B 2 FT #HET 183 163 PHE B 4 502 90J B A 17 FT #HET 214 194 PHE B 4 502 90J B S 3 FT #HET 240 220 THR B 4 502 90J B A 7 FT #HET 243 223 HIS B 3 501 ZN B S 3 FT #HET 243 223 HIS B 4 502 90J B S 11 FT #HET 244 224 GLU B 4 502 90J B S 5 FT #HET 247 227 HIS B 3 501 ZN B S 3 FT #HET 247 227 HIS B 4 502 90J B S 2 FT #HET 282 262 GLU B 3 501 ZN B S 3 FT #HET 282 262 GLU B 4 502 90J B S 5 FT #HET 371 351 GLU B 4 502 90J B S 3 FT #HET 383 363 ARG B 4 502 90J B S 3 FT #HET 386 366 TYR B 4 502 90J B S 5 FT #HET 389 369 PHE B 4 502 90J B S 4 FT DISORDER 1 10 FT DISORDER 83 89 FT DISORDER 264 276 FT DISORDER 326 326 FT DISORDER 437 444 CC SEQUENCE 405 AA (ATOM); CC SSGLVPRGSH MQFVNKQFNY KDPVNGVDIA YIKIPNVGQM QPVKAFKIHN KIWVIPERDT CC FTNPEEGDLN PPVSYYDSTY LSTDNEKDNY LKGVTKLFER IYSTDLGRML LTSIVRGIPF CC WGGSTIDTEL KVIDTNCINV IQPDGSYRSE ELNLVIIGPS ADIIQFECKS FGHEVLNLTR CC NGYGSTQYIR FSPDFTFGFE ESLEVDTNPL LGAGKFATDP AVTLAHELIH AGHRLYGIAI CC NPNRVFEVSF EELRTFGGHD AKFIDSLQEN EFRLYYYNKF KDIASTLNKA KSIVGTASLQ CC YMKNVFKEKY LLSEDTSGKF SVDKLKFDKL YKMLTEIYTE DNFVKFFKVL NRKTYLNFDK CC AVFKINIVPK VNYTIYDGFN LRNTNLAANF NGQNTEINNM NFTKL CC !---- CC ALIGNMENT OF SEQRES AND ATOMRES CC SEQRES MGSSHHHHHHSSGLVPRGSHMQFVNKQFNYKDPVNGVDIAYIKIPNVGQM CC ATOM ----------SSGLVPRGSHMQFVNKQFNYKDPVNGVDIAYIKIPNVGQM CC **************************************** CC SEQRES QPVKAFKIHNKIWVIPERDTFTNPEEGDLNPPPEAKQVPVSYYDSTYLST CC ATOM QPVKAFKIHNKIWVIPERDTFTNPEEGDLNPP-------VSYYDSTYLST CC ******************************** *********** CC SEQRES DNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVI CC ATOM DNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVI CC ************************************************** CC SEQRES DTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGY CC ATOM DTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGY CC ************************************************** CC SEQRES GSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVTLAHELIHAGH CC ATOM GSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVTLAHELIHAGH CC ************************************************** CC SEQRES RLYGIAINPNRVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQEN CC ATOM RLYGIAINPNRVF-------------EVSFEELRTFGGHDAKFIDSLQEN CC ************* ************************ CC SEQRES EFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEKYLLSEDTSGK CC ATOM EFRLYYYNKFKDIASTLNKAKSIVG-TASLQYMKNVFKEKYLLSEDTSGK CC ************************* ************************ CC SEQRES FSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINIVP CC ATOM FSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINIVP CC ************************************************** CC SEQRES KVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKNFTGLFE CC ATOM KVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKL-------- CC ************************************ SQ SEQUENCE 444 AA; MW; CN; MGSSHHHHHH SSGLVPRGSH MQFVNKQFNY KDPVNGVDIA YIKIPNVGQM QPVKAFKIHN KIWVIPERDT FTNPEEGDLN PPPEAKQVPV SYYDSTYLST DNEKDNYLKG VTKLFERIYS TDLGRMLLTS IVRGIPFWGG STIDTELKVI DTNCINVIQP DGSYRSEELN LVIIGPSADI IQFECKSFGH EVLNLTRNGY GSTQYIRFSP DFTFGFEESL EVDTNPLLGA GKFATDPAVT LAHELIHAGH RLYGIAINPN RVFKVNTNAY YEMSGLEVSF EELRTFGGHD AKFIDSLQEN EFRLYYYNKF KDIASTLNKA KSIVGTTASL QYMKNVFKEK YLLSEDTSGK FSVDKLKFDK LYKMLTEIYT EDNFVKFFKV LNRKTYLNFD KAVFKINIVP KVNYTIYDGF NLRNTNLAAN FNGQNTEINN MNFTKLKNFT GLFE //