ID 3DS9A STANDARD; PRT; 417 AA. DT CONVERTED FROM PDB (SEQRES) 3DS9 DE Botulinum neurotoxin type A OS Clostridium botulinum CC EXPDTA X-RAY DIFFRACTION CC RESOLU 1.760 CC R-Factor 0.215 FT #SUB 66 66 LYS A 7 203 LEU B Protein S 3 FT #SUB 69 69 PRO A 4 200 THR B Protein B 1 FT #SUB 70 70 VAL A 4 200 THR B Protein B 1 FT #SUB 70 70 VAL A 7 203 LEU B Protein S 2 FT #SUB 70 70 VAL A 8 204 GLY B Protein S 1 FT #SUB 162 162 GLN A 5 201 DAB B Protein S 7 FT #SUB 163 163 PHE A 1 197 01W B Protein B 3 FT #SUB 194 194 PHE A 2 198 ARG B Protein S 15 FT #SUB 223 223 HIS A 1 197 01W B Protein S 6 FT #SUB 224 224 GLU A 1 197 01W B Protein S 4 FT #SUB 227 227 HIS A 1 197 01W B Protein S 2 FT #SUB 245 245 VAL A 3 199 TRP B Protein S 1 FT #SUB 256 256 LEU A 3 199 TRP B Protein S 3 FT #SUB 257 257 GLU A 3 199 TRP B Protein B 1 FT #SUB 257 257 GLU A 6 202 MET B Protein B 2 FT #SUB 258 258 VAL A 1 197 01W B Protein A 4 FT #SUB 259 259 SER A 1 197 01W B Protein A 8 FT #SUB 262 262 GLU A 1 197 01W B Protein S 14 FT #SUB 363 363 ARG A 2 198 ARG B Protein S 3 FT #SUB 366 366 TYR A 1 197 01W B Protein S 6 FT #SUB 366 366 TYR A 2 198 ARG B Protein S 5 FT #SUB 366 366 TYR A 3 199 TRP B Protein A 13 FT #SUB 367 367 LEU A 3 199 TRP B Protein A 8 FT #SUB 368 368 ASN A 3 199 TRP B Protein B 2 FT #SUB 369 369 PHE A 3 199 TRP B Protein S 10 FT #SUB 369 369 PHE A 4 200 THR B Protein A 7 FT #SUB 369 369 PHE A 7 203 LEU B Protein S 4 FT #SUB 370 370 ASP A 2 198 ARG B Protein S 10 FT #SUB 370 370 ASP A 4 200 THR B Protein A 6 FT #HET 223 223 HIS A 1 500 ZN A S 3 FT #HET 227 227 HIS A 1 500 ZN A S 3 FT #HET 262 262 GLU A 1 500 ZN A S 3 FT #HET 269 269 HIS A 2 601 NI A S 3 FT #HET 272 272 LYS A 2 601 NI A S 2 FT DISORDER 1 2 FT DISORDER 28 29 FT DISORDER 199 209 FT DISORDER 250 253 CC SEQUENCE 398 AA (ATOM); CC FVNKQFNYKD PVNGVDIAYI KIPNAMQPVK AFKIHNKIWV IPERDTFTNP EEGDLNPPPE CC AKQVPVSYYD STYLSTDNEK DNYLKGVTKL FERIYSTDLG RMLLTSIVRG IPFWGGSTID CC TELKVIDTNC INVIQPDGSY RSEELNLVII GPSADIIQFE CKSFGHEVLN LTRNGYGSTQ CC YIRFSPDFTF GFEEAGKFAT DPAVTLAHEL IHAGHRLYGI AINPNRVFKV NTNASGLEVS CC FEELRTFGGH DAKFIDSLQE NEFRLYYYNK FKDIASTLNK AKSIVGTTAS LQYMKNVFKE CC KYLLSEDTSG KFSVDKLKFD KLYKMLTEIY TEDNFVKFFK VLNRKTYLNF DKAVFKINIV CC PKVNYTIYDG FNLRNTNLAA NFNGQNTEIN NMNFTKLK CC !---- CC ALIGNMENT OF SEQRES AND ATOMRES CC SEQRES MPFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDT CC ATOM --FVNKQFNYKDPVNGVDIAYIKIPNA--MQPVKAFKIHNKIWVIPERDT CC ************************* ********************* CC SEQRES FTNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYS CC ATOM FTNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYS CC ************************************************** CC SEQRES TDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELN CC ATOM TDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELN CC ************************************************** CC SEQRES LVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESL CC ATOM LVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEE-- CC ************************************************ CC SEQRES EVDTNPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFKVNTNAY CC ATOM ---------AGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFKVNTNA- CC **************************************** CC SEQRES YEMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKA CC ATOM ---SGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKA CC *********************************************** CC SEQRES KSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYT CC ATOM KSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYT CC ************************************************** CC SEQRES EDNFVKFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAAN CC ATOM EDNFVKFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAAN CC ************************************************** CC SEQRES FNGQNTEINNMNFTKLK CC ATOM FNGQNTEINNMNFTKLK CC ***************** SQ SEQUENCE 417 AA; MW; CN; MPFVNKQFNY KDPVNGVDIA YIKIPNAGQM 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 MNFTKLK // ID 3DS9B STANDARD; PRT; 8 AA. DT CONVERTED FROM PDB (SEQRES) 3DS9 DE octapeptide I1 inhibitor OS syntetic CC EXPDTA X-RAY DIFFRACTION CC RESOLU 1.760 CC R-Factor 0.215 FT #SUB 1 197 01W B 163 163 PHE A Protein A 3 FT #SUB 1 197 01W B 223 223 HIS A Protein B 6 FT #SUB 1 197 01W B 224 224 GLU A Protein B 4 FT #SUB 1 197 01W B 227 227 HIS A Protein B 2 FT #SUB 1 197 01W B 258 258 VAL A Protein S 4 FT #SUB 1 197 01W B 259 259 SER A Protein S 8 FT #SUB 1 197 01W B 262 262 GLU A Protein A 14 FT #SUB 1 197 01W B 366 366 TYR A Protein A 6 FT #SUB 2 198 ARG B 194 194 PHE A Protein S 15 FT #SUB 2 198 ARG B 363 363 ARG A Protein S 3 FT #SUB 2 198 ARG B 366 366 TYR A Protein B 5 FT #SUB 2 198 ARG B 370 370 ASP A Protein S 10 FT #SUB 3 199 TRP B 245 245 VAL A Protein S 1 FT #SUB 3 199 TRP B 256 256 LEU A Protein S 3 FT #SUB 3 199 TRP B 257 257 GLU A Protein S 1 FT #SUB 3 199 TRP B 366 366 TYR A Protein A 13 FT #SUB 3 199 TRP B 367 367 LEU A Protein S 8 FT #SUB 3 199 TRP B 368 368 ASN A Protein S 2 FT #SUB 3 199 TRP B 369 369 PHE A Protein A 10 FT #SUB 4 200 THR B 69 69 PRO A Protein S 1 FT #SUB 4 200 THR B 70 70 VAL A Protein S 1 FT #SUB 4 200 THR B 369 369 PHE A Protein A 7 FT #SUB 4 200 THR B 370 370 ASP A Protein S 6 FT #SUB 5 201 DAB B 162 162 GLN A Protein S 7 FT #SUB 6 202 MET B 257 257 GLU A Protein S 2 FT #SUB 7 203 LEU B 66 66 LYS A Protein B 3 FT #SUB 7 203 LEU B 70 70 VAL A Protein A 2 FT #SUB 7 203 LEU B 369 369 PHE A Protein S 4 FT #SUB 8 204 GLY B 70 70 VAL A Protein B 1 FT #HET 1 197 01W B 1 500 ZN A A 5 CC Miss-BB 1 CC SEQUENCE 7 AA (ATOM); CC XRWTXML CC !---- CC ALIGNMENT OF SEQRES AND ATOMRES CC SEQRES XRWTXMLG CC ATOM XRWTXMLG CC ******** SQ SEQUENCE 8 AA; MW; CN; XRWTXMLG //