ID 5V8PA STANDARD; PRT; 444 AA. DT CONVERTED FROM PDB (SEQRES) 5V8P DE Botulinum neurotoxin type A OS Clostridium botulinum CC EXPDTA X-RAY DIFFRACTION CC RESOLU 2.500 CC R-Factor 0.205 FT #SUB 15 -5 VAL A 360 340 LYS B Protein B 1 FT #SUB 17 -3 ARG A 122 102 ASP B Protein S 1 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 3 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 6 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 19 -1 SER A 369 349 TYR B Protein B 1 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 3 FT #SUB 21 1 MET A 129 109 THR B Protein B 1 FT #SUB 21 1 MET A 133 113 ARG B Protein A 6 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 5 FT #SUB 22 2 GLN A 126 106 MET B Protein S 2 FT #SUB 24 4 VAL A 133 113 ARG B Protein B 4 FT #SUB 25 5 ASN A 133 113 ARG B Protein B 9 FT #SUB 25 5 ASN A 339 319 GLU B Protein B 2 FT #SUB 26 6 LYS A 332 312 TYR B Protein S 3 FT #SUB 26 6 LYS A 335 315 ASN B Protein S 2 FT #SUB 26 6 LYS A 336 316 VAL B Protein S 2 FT #SUB 26 6 LYS A 339 319 GLU B Protein A 5 FT #SUB 27 7 GLN A 339 319 GLU B Protein B 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 1 FT #SUB 33 13 PRO A 335 315 ASN B Protein S 1 FT #SUB 35 15 ASN A 332 312 TYR B Protein S 4 FT #SUB 37 17 VAL A 332 312 TYR B Protein S 4 FT #SUB 38 18 ASP A 332 312 TYR B Protein S 2 FT #SUB 60 40 ASN A 60 40 ASN B Protein S 2 FT #SUB 119 99 TYR A 119 99 TYR B Protein S 5 FT #SUB 125 105 ARG A 22 2 GLN B Protein A 6 FT #SUB 125 105 ARG A 125 105 ARG B Protein S 16 FT #SUB 126 106 MET A 17 -3 ARG B Protein S 3 FT #SUB 126 106 MET A 18 -2 GLY B Protein S 4 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 1 FT #SUB 129 109 THR A 22 2 GLN B Protein S 1 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 8 FT #SUB 133 113 ARG A 21 1 MET B Protein S 4 FT #SUB 133 113 ARG A 24 4 VAL B Protein S 3 FT #SUB 133 113 ARG A 25 5 ASN B Protein S 5 FT #SUB 253 233 TYR A 20 0 HIS B Protein S 1 FT #SUB 331 311 GLN A 33 13 PRO B Protein S 6 FT #SUB 332 312 TYR A 26 6 LYS B Protein S 3 FT #SUB 332 312 TYR A 35 15 ASN B Protein S 4 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 5 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 3 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 1 FT #SUB 342 322 LEU A 20 0 HIS 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 5 FT #HET 90 70 VAL A 2 502 90G A S 3 FT #HET 181 161 ILE A 2 502 90G A A 5 FT #HET 182 162 GLN A 2 502 90G A A 9 FT #HET 183 163 PHE A 2 502 90G A B 10 FT #HET 214 194 PHE A 2 502 90G A S 17 FT #HET 243 223 HIS A 1 501 ZN A S 3 FT #HET 243 223 HIS A 2 502 90G A S 2 FT #HET 244 224 GLU A 2 502 90G A S 3 FT #HET 247 227 HIS A 1 501 ZN A S 3 FT #HET 247 227 HIS A 2 502 90G A S 2 FT #HET 282 262 GLU A 1 501 ZN A S 3 FT #HET 282 262 GLU A 2 502 90G A S 5 FT #HET 386 366 TYR A 2 502 90G A S 4 FT #HET 389 369 PHE A 2 502 90G A S 1 FT #HET 390 370 ASP A 2 502 90G A B 1 FT #HET 391 371 LYS A 2 502 90G A S 1 FT DISORDER 1 10 FT DISORDER 46 48 FT DISORDER 83 89 FT DISORDER 218 230 FT DISORDER 264 276 FT DISORDER 325 326 FT DISORDER 437 444 CC SEQUENCE 388 AA (ATOM); CC SSGLVPRGSH MQFVNKQFNY KDPVNGVDIA YIKIPQMQPV KAFKIHNKIW VIPERDTFTN CC PEEGDLNPPV SYYDSTYLST DNEKDNYLKG VTKLFERIYS TDLGRMLLTS IVRGIPFWGG CC STIDTELKVI DTNCINVIQP DGSYRSEELN LVIIGPSADI IQFECKSFGH EVLNLTRNGY CC GSTQYIRFSP DFTFGFEGKF ATDPAVTLAH ELIHAGHRLY GIAINPNRVF EVSFEELRTF CC GGHDAKFIDS LQENEFRLYY YNKFKDIAST LNKAKSIVTA SLQYMKNVFK EKYLLSEDTS CC GKFSVDKLKF DKLYKMLTEI YTEDNFVKFF KVLNRKTYLN FDKAVFKINI VPKVNYTIYD CC GFNLRNTNLA ANFNGQNTEI NNMNFTKL CC !---- CC ALIGNMENT OF SEQRES AND ATOMRES CC SEQRES MGSSHHHHHHSSGLVPRGSHMQFVNKQFNYKDPVNGVDIAYIKIPNVGQM CC ATOM ----------SSGLVPRGSHMQFVNKQFNYKDPVNGVDIAYIKIP---QM 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 GSTQYIRFSPDFTFGFE-------------GKFATDPAVTLAHELIHAGH CC ***************** ******************** CC SEQRES RLYGIAINPNRVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQEN CC ATOM RLYGIAINPNRVF-------------EVSFEELRTFGGHDAKFIDSLQEN CC ************* ************************ CC SEQRES EFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEKYLLSEDTSGK CC ATOM EFRLYYYNKFKDIASTLNKAKSIV--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 // ID 5V8PB STANDARD; PRT; 444 AA. DT CONVERTED FROM PDB (SEQRES) 5V8P DE Botulinum neurotoxin type A OS Clostridium botulinum CC EXPDTA X-RAY DIFFRACTION CC RESOLU 2.500 CC R-Factor 0.205 FT #SUB 17 -3 ARG B 126 106 MET A Protein S 3 FT #SUB 18 -2 GLY B 126 106 MET A Protein B 4 FT #SUB 18 -2 GLY B 364 344 MET A Protein B 5 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 1 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 8 FT #SUB 20 0 HIS B 253 233 TYR A Protein S 1 FT #SUB 20 0 HIS B 339 319 GLU A Protein S 5 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 1 FT #SUB 21 1 MET B 133 113 ARG A Protein B 4 FT #SUB 22 2 GLN B 125 105 ARG A Protein S 6 FT #SUB 22 2 GLN B 126 106 MET A Protein S 3 FT #SUB 22 2 GLN B 129 109 THR A Protein S 1 FT #SUB 24 4 VAL B 133 113 ARG A Protein B 3 FT #SUB 25 5 ASN B 133 113 ARG A Protein B 5 FT #SUB 25 5 ASN B 339 319 GLU A Protein B 1 FT #SUB 26 6 LYS B 332 312 TYR A Protein S 3 FT #SUB 26 6 LYS B 336 316 VAL A Protein S 1 FT #SUB 26 6 LYS B 339 319 GLU A Protein A 3 FT #SUB 27 7 GLN B 339 319 GLU A Protein B 1 FT #SUB 33 13 PRO B 331 311 GLN A Protein S 6 FT #SUB 35 15 ASN B 332 312 TYR A Protein S 4 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 60 40 ASN B 60 40 ASN A Protein S 2 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 1 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 5 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 3 FT #SUB 126 106 MET B 22 2 GLN A Protein A 2 FT #SUB 129 109 THR B 21 1 MET 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 6 FT #SUB 133 113 ARG B 24 4 VAL A Protein S 4 FT #SUB 133 113 ARG B 25 5 ASN A Protein S 9 FT #SUB 253 233 TYR B 20 0 HIS A Protein S 1 FT #SUB 331 311 GLN B 33 13 PRO A Protein S 1 FT #SUB 332 312 TYR B 26 6 LYS A Protein A 3 FT #SUB 332 312 TYR B 35 15 ASN A Protein S 4 FT #SUB 332 312 TYR B 37 17 VAL A Protein S 4 FT #SUB 332 312 TYR B 38 18 ASP A Protein S 2 FT #SUB 335 315 ASN B 26 6 LYS A Protein A 2 FT #SUB 335 315 ASN B 33 13 PRO A Protein S 1 FT #SUB 336 316 VAL B 26 6 LYS A Protein A 2 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 2 FT #SUB 339 319 GLU B 26 6 LYS A Protein S 5 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 3 FT #SUB 360 340 LYS B 15 -5 VAL A Protein S 1 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 6 FT #SUB 369 349 TYR B 19 -1 SER A Protein S 1 FT #HET 90 70 VAL B 3 501 90G B S 4 FT #HET 181 161 ILE B 3 501 90G B A 6 FT #HET 182 162 GLN B 3 501 90G B B 3 FT #HET 183 163 PHE B 3 501 90G B A 12 FT #HET 214 194 PHE B 3 501 90G B S 16 FT #HET 243 223 HIS B 3 501 90G B S 2 FT #HET 243 223 HIS B 4 502 ZN B S 3 FT #HET 244 224 GLU B 3 501 90G B S 3 FT #HET 247 227 HIS B 3 501 90G B S 2 FT #HET 247 227 HIS B 4 502 ZN B S 3 FT #HET 282 262 GLU B 3 501 90G B S 7 FT #HET 282 262 GLU B 4 502 ZN B S 3 FT #HET 386 366 TYR B 3 501 90G B S 5 FT #HET 389 369 PHE B 3 501 90G B S 6 FT #HET 390 370 ASP B 3 501 90G B B 1 FT #HET 391 371 LYS B 3 501 90G B B 1 FT DISORDER 1 10 FT DISORDER 46 48 FT DISORDER 83 89 FT DISORDER 264 276 FT DISORDER 326 326 FT DISORDER 437 444 CC SEQUENCE 402 AA (ATOM); CC SSGLVPRGSH MQFVNKQFNY KDPVNGVDIA YIKIPQMQPV KAFKIHNKIW VIPERDTFTN CC PEEGDLNPPV SYYDSTYLST DNEKDNYLKG VTKLFERIYS TDLGRMLLTS IVRGIPFWGG CC STIDTELKVI DTNCINVIQP DGSYRSEELN LVIIGPSADI IQFECKSFGH EVLNLTRNGY CC GSTQYIRFSP DFTFGFEESL EVDTNPLLGA GKFATDPAVT LAHELIHAGH RLYGIAINPN CC RVFEVSFEEL RTFGGHDAKF IDSLQENEFR LYYYNKFKDI ASTLNKAKSI VGTASLQYMK CC NVFKEKYLLS EDTSGKFSVD KLKFDKLYKM LTEIYTEDNF VKFFKVLNRK TYLNFDKAVF CC KINIVPKVNY TIYDGFNLRN TNLAANFNGQ NTEINNMNFT KL CC !---- CC ALIGNMENT OF SEQRES AND ATOMRES CC SEQRES MGSSHHHHHHSSGLVPRGSHMQFVNKQFNYKDPVNGVDIAYIKIPNVGQM CC ATOM ----------SSGLVPRGSHMQFVNKQFNYKDPVNGVDIAYIKIP---QM 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 //