ID 3DSLA STANDARD; PRT; 419 AA. DT CONVERTED FROM PDB (SEQRES) 3DSL DE Zinc metalloproteinase-disintegrin bothropasin OS Bothrops jararaca CC EXPDTA X-RAY DIFFRACTION CC RESOLU 2.700 CC R-Factor 0.217 FT #SUB 73 75 ASP A 376 378 GLY B Protein S 1 FT #SUB 76 78 LEU A 376 378 GLY B Protein S 1 FT #SUB 111 113 TYR A 375 377 PRO B Protein S 9 FT #SUB 112 114 ALA A 375 377 PRO B Protein B 2 FT #SUB 113 115 TYR A 375 377 PRO B Protein A 3 FT #SUB 113 115 TYR A 376 378 GLY B Protein S 4 FT #SUB 113 115 TYR A 377 379 GLN B Protein S 1 FT #SUB 122 124 ARG A 377 379 GLN B Protein S 4 FT #SUB 152 154 HIS A 326 328 ALA B Protein S 2 FT #SUB 152 154 HIS A 327 329 ASP B Protein S 6 FT #SUB 326 328 ALA A 152 154 HIS B Protein A 3 FT #SUB 344 346 TYR A 344 346 TYR B Protein S 17 FT #SUB 344 346 TYR A 385 387 TYR B Protein S 2 FT #SUB 374 376 SER A 114 116 ILE B Protein S 2 FT #SUB 375 377 PRO A 73 75 ASP B Protein B 1 FT #SUB 375 377 PRO A 111 113 TYR B Protein A 13 FT #SUB 375 377 PRO A 112 114 ALA B Protein S 2 FT #SUB 375 377 PRO A 113 115 TYR B Protein B 2 FT #SUB 376 378 GLY A 73 75 ASP B Protein B 3 FT #SUB 376 378 GLY A 76 78 LEU B Protein B 2 FT #SUB 376 378 GLY A 77 79 ASN B Protein B 1 FT #SUB 376 378 GLY A 111 113 TYR B Protein B 2 FT #SUB 376 378 GLY A 113 115 TYR B Protein B 5 FT #SUB 377 379 GLN A 122 124 ARG B Protein S 5 FT #SUB 382 384 LYS A 387 389 ASN B Protein S 1 FT #SUB 383 385 MET A 387 389 ASN B Protein A 6 FT #SUB 384 386 PHE A 387 389 ASN B Protein A 4 FT #SUB 385 387 TYR A 385 387 TYR B Protein A 4 FT #SUB 385 387 TYR A 386 388 SER B Protein B 4 FT #SUB 385 387 TYR A 387 389 ASN B Protein B 5 FT #SUB 386 388 SER A 385 387 TYR B Protein B 2 FT #SUB 386 388 SER A 386 388 SER B Protein S 3 FT #SUB 387 389 ASN A 383 385 MET B Protein S 6 FT #SUB 387 389 ASN A 384 386 PHE B Protein S 2 FT #SUB 387 389 ASN A 385 387 TYR B Protein A 5 FT #SUB 388 390 ASP A 384 386 PHE B Protein S 1 FT #HET 10 12 GLU A 2 1 CA A S 3 FT #HET 94 96 ASP A 2 1 CA A S 3 FT #HET 107 109 PRO A 6 504 FLE A A 10 FT #HET 108 110 THR A 6 504 FLE A A 5 FT #HET 109 111 ILE A 6 504 FLE A A 7 FT #HET 109 111 ILE A 7 505 TRP A S 1 FT #HET 110 112 GLY A 6 504 FLE A B 2 FT #HET 110 112 GLY A 7 505 TRP A B 4 FT #HET 130 132 TYR A 6 504 FLE A S 2 FT #HET 143 145 HIS A 5 503 ZN A S 3 FT #HET 143 145 HIS A 7 505 TRP A S 29 FT #HET 144 146 GLU A 7 505 TRP A S 6 FT #HET 147 149 HIS A 5 503 ZN A S 3 FT #HET 147 149 HIS A 7 505 TRP A S 3 FT #HET 153 155 HIS A 5 503 ZN A S 3 FT #HET 153 155 HIS A 7 505 TRP A S 2 FT #HET 157 159 PHE A 1 501 NAG A A 6 FT #HET 166 168 ILE A 7 505 TRP A B 2 FT #HET 168 170 GLY A 7 505 TRP A B 3 FT #HET 169 171 PRO A 7 505 TRP A B 3 FT #HET 170 172 THR A 7 505 TRP A B 2 FT #HET 171 173 ILE A 7 505 TRP A A 9 FT #HET 182 184 CYS A 1 501 NAG A S 1 FT #HET 198 200 CYS A 2 1 CA A B 2 FT #HET 201 203 ASN A 2 1 CA A S 3 FT #HET 213 215 VAL A 3 2 CA A B 2 FT #HET 216 218 ASN A 3 2 CA A S 2 FT #HET 218 220 LEU A 3 2 CA A B 3 FT #HET 220 222 GLU A 3 2 CA A S 3 FT #HET 223 225 GLU A 3 2 CA A S 3 FT #HET 226 228 ASP A 3 2 CA A S 3 FT #HET 277 279 ASP A 4 502 CA A S 3 FT #HET 278 280 PRO A 4 502 CA A B 2 FT #HET 280 282 GLU A 4 502 CA A S 3 FT #HET 292 294 ASP A 4 502 CA A S 3 FT #HET 293 295 VAL A 4 502 CA A B 3 FT #MOD 181 183 ASN A 1 501 NAG A S FT DISORDER 417 419 CC SEQUENCE 416 AA (ATOM); CC QKYNPFRYVE LFIVVDQGMV TKNNGDLDKI KARMYELANI VNEILRYLYM HAALVGLEIW CC SNGDKITVKP DVDYTLNSFA EWRKTDLLTR KKHDNAQLLT AIDFNGPTIG YAYIGSMCHP CC KRSVAIVEDY SPINLVVAVI MAHEMGHNLG IHHDTDFCSC GDYPCIMGPT ISNEPSKFFS CC NCSYIQCWDF IMKENPQCIL NEPLGTDIVS PPVCGNELLE VGEECDCGTP ENCQNECCDA CC ATCKLKSGSQ CGHGDCCEQC KFSKSGTECR ASMSECDPAE HCTGQSSECP ADVFHKNGQP CC CLDNYGYCYN GNCPIMYHQC YALFGADVYE AEDSCFKDNQ KGNYYGYCRK ENGKKIPCAP CC EDVKCGRLYC KDNSPGQNNP CKMFYSNDDE HKGMVLPGTK CADGKVCSNG HCVDVA CC !---- CC ALIGNMENT OF SEQRES AND ATOMRES CC SEQRES QKYNPFRYVELFIVVDQGMVTKNNGDLDKIKARMYELANIVNEILRYLYM CC ATOM QKYNPFRYVELFIVVDQGMVTKNNGDLDKIKARMYELANIVNEILRYLYM CC ************************************************** CC SEQRES HAALVGLEIWSNGDKITVKPDVDYTLNSFAEWRKTDLLTRKKHDNAQLLT CC ATOM HAALVGLEIWSNGDKITVKPDVDYTLNSFAEWRKTDLLTRKKHDNAQLLT CC ************************************************** CC SEQRES AIDFNGPTIGYAYIGSMCHPKRSVAIVEDYSPINLVVAVIMAHEMGHNLG CC ATOM AIDFNGPTIGYAYIGSMCHPKRSVAIVEDYSPINLVVAVIMAHEMGHNLG CC ************************************************** CC SEQRES IHHDTDFCSCGDYPCIMGPTISNEPSKFFSNCSYIQCWDFIMKENPQCIL CC ATOM IHHDTDFCSCGDYPCIMGPTISNEPSKFFSNCSYIQCWDFIMKENPQCIL CC ************************************************** CC SEQRES NEPLGTDIVSPPVCGNELLEVGEECDCGTPENCQNECCDAATCKLKSGSQ CC ATOM NEPLGTDIVSPPVCGNELLEVGEECDCGTPENCQNECCDAATCKLKSGSQ CC ************************************************** CC SEQRES CGHGDCCEQCKFSKSGTECRASMSECDPAEHCTGQSSECPADVFHKNGQP CC ATOM CGHGDCCEQCKFSKSGTECRASMSECDPAEHCTGQSSECPADVFHKNGQP CC ************************************************** CC SEQRES CLDNYGYCYNGNCPIMYHQCYALFGADVYEAEDSCFKDNQKGNYYGYCRK CC ATOM CLDNYGYCYNGNCPIMYHQCYALFGADVYEAEDSCFKDNQKGNYYGYCRK CC ************************************************** CC SEQRES ENGKKIPCAPEDVKCGRLYCKDNSPGQNNPCKMFYSNDDEHKGMVLPGTK CC ATOM ENGKKIPCAPEDVKCGRLYCKDNSPGQNNPCKMFYSNDDEHKGMVLPGTK CC ************************************************** CC SEQRES CADGKVCSNGHCVDVATAY CC ATOM CADGKVCSNGHCVDVA--- CC **************** SQ SEQUENCE 419 AA; MW; CN; QKYNPFRYVE LFIVVDQGMV TKNNGDLDKI KARMYELANI VNEILRYLYM HAALVGLEIW SNGDKITVKP DVDYTLNSFA EWRKTDLLTR KKHDNAQLLT AIDFNGPTIG YAYIGSMCHP KRSVAIVEDY SPINLVVAVI MAHEMGHNLG IHHDTDFCSC GDYPCIMGPT ISNEPSKFFS NCSYIQCWDF IMKENPQCIL NEPLGTDIVS PPVCGNELLE VGEECDCGTP ENCQNECCDA ATCKLKSGSQ CGHGDCCEQC KFSKSGTECR ASMSECDPAE HCTGQSSECP ADVFHKNGQP CLDNYGYCYN GNCPIMYHQC YALFGADVYE AEDSCFKDNQ KGNYYGYCRK ENGKKIPCAP EDVKCGRLYC KDNSPGQNNP CKMFYSNDDE HKGMVLPGTK CADGKVCSNG HCVDVATAY // ID 3DSLB STANDARD; PRT; 419 AA. DT CONVERTED FROM PDB (SEQRES) 3DSL DE Zinc metalloproteinase-disintegrin bothropasin OS Bothrops jararaca CC EXPDTA X-RAY DIFFRACTION CC RESOLU 2.700 CC R-Factor 0.217 FT #SUB 73 75 ASP B 375 377 PRO A Protein S 1 FT #SUB 73 75 ASP B 376 378 GLY A Protein S 3 FT #SUB 76 78 LEU B 376 378 GLY A Protein S 2 FT #SUB 77 79 ASN B 376 378 GLY A Protein S 1 FT #SUB 111 113 TYR B 375 377 PRO A Protein S 13 FT #SUB 111 113 TYR B 376 378 GLY A Protein S 2 FT #SUB 112 114 ALA B 375 377 PRO A Protein B 2 FT #SUB 113 115 TYR B 375 377 PRO A Protein S 2 FT #SUB 113 115 TYR B 376 378 GLY A Protein S 5 FT #SUB 114 116 ILE B 374 376 SER A Protein S 2 FT #SUB 122 124 ARG B 377 379 GLN A Protein S 5 FT #SUB 152 154 HIS B 326 328 ALA A Protein S 3 FT #SUB 326 328 ALA B 152 154 HIS A Protein B 2 FT #SUB 327 329 ASP B 152 154 HIS A Protein S 6 FT #SUB 344 346 TYR B 344 346 TYR A Protein S 17 FT #SUB 375 377 PRO B 111 113 TYR A Protein A 9 FT #SUB 375 377 PRO B 112 114 ALA A Protein S 2 FT #SUB 375 377 PRO B 113 115 TYR A Protein B 3 FT #SUB 376 378 GLY B 73 75 ASP A Protein B 1 FT #SUB 376 378 GLY B 76 78 LEU A Protein B 1 FT #SUB 376 378 GLY B 113 115 TYR A Protein B 4 FT #SUB 377 379 GLN B 113 115 TYR A Protein S 1 FT #SUB 377 379 GLN B 122 124 ARG A Protein S 4 FT #SUB 383 385 MET B 387 389 ASN A Protein A 6 FT #SUB 384 386 PHE B 387 389 ASN A Protein B 2 FT #SUB 384 386 PHE B 388 390 ASP A Protein S 1 FT #SUB 385 387 TYR B 344 346 TYR A Protein S 2 FT #SUB 385 387 TYR B 385 387 TYR A Protein A 4 FT #SUB 385 387 TYR B 386 388 SER A Protein B 2 FT #SUB 385 387 TYR B 387 389 ASN A Protein B 5 FT #SUB 386 388 SER B 385 387 TYR A Protein A 4 FT #SUB 386 388 SER B 386 388 SER A Protein A 3 FT #SUB 387 389 ASN B 382 384 LYS A Protein S 1 FT #SUB 387 389 ASN B 383 385 MET A Protein S 6 FT #SUB 387 389 ASN B 384 386 PHE A Protein S 4 FT #SUB 387 389 ASN B 385 387 TYR A Protein A 5 FT #HET 10 12 GLU B 10 422 CA B S 3 FT #HET 94 96 ASP B 10 422 CA B S 3 FT #HET 106 108 GLY B 8 506 FLE A B 1 FT #HET 107 109 PRO B 8 506 FLE A B 9 FT #HET 108 110 THR B 8 506 FLE A S 2 FT #HET 109 111 ILE B 8 506 FLE A S 8 FT #HET 110 112 GLY B 8 506 FLE A B 1 FT #HET 130 132 TYR B 8 506 FLE A S 1 FT #HET 143 145 HIS B 9 507 TRP A S 34 FT #HET 143 145 HIS B 13 1 ZN B S 3 FT #HET 144 146 GLU B 9 507 TRP A S 6 FT #HET 147 149 HIS B 9 507 TRP A S 2 FT #HET 147 149 HIS B 13 1 ZN B S 3 FT #HET 153 155 HIS B 9 507 TRP A S 2 FT #HET 153 155 HIS B 13 1 ZN B S 3 FT #HET 166 168 ILE B 9 507 TRP A B 4 FT #HET 168 170 GLY B 9 507 TRP A B 7 FT #HET 169 171 PRO B 9 507 TRP A B 3 FT #HET 170 172 THR B 9 507 TRP A B 4 FT #HET 171 173 ILE B 9 507 TRP A A 12 FT #HET 198 200 CYS B 10 422 CA B B 2 FT #HET 201 203 ASN B 10 422 CA B S 3 FT #HET 213 215 VAL B 11 423 CA B B 2 FT #HET 216 218 ASN B 11 423 CA B S 3 FT #HET 218 220 LEU B 11 423 CA B B 3 FT #HET 220 222 GLU B 11 423 CA B S 4 FT #HET 223 225 GLU B 11 423 CA B S 3 FT #HET 226 228 ASP B 11 423 CA B S 4 FT #HET 277 279 ASP B 12 424 CA B A 4 FT #HET 278 280 PRO B 12 424 CA B A 5 FT #HET 279 281 ALA B 12 424 CA B B 4 FT #HET 280 282 GLU B 12 424 CA B S 3 FT #HET 292 294 ASP B 12 424 CA B S 1 FT #HET 293 295 VAL B 12 424 CA B B 2 FT DISORDER 1 1 FT DISORDER 414 419 CC SEQUENCE 412 AA (ATOM); CC KYNPFRYVEL FIVVDQGMVT KNNGDLDKIK ARMYELANIV NEILRYLYMH AALVGLEIWS CC NGDKITVKPD VDYTLNSFAE WRKTDLLTRK KHDNAQLLTA IDFNGPTIGY AYIGSMCHPK CC RSVAIVEDYS PINLVVAVIM AHEMGHNLGI HHDTDFCSCG DYPCIMGPTI SNEPSKFFSN CC CSYIQCWDFI MKENPQCILN EPLGTDIVSP PVCGNELLEV GEECDCGTPE NCQNECCDAA CC TCKLKSGSQC GHGDCCEQCK FSKSGTECRA SMSECDPAEH CTGQSSECPA DVFHKNGQPC CC LDNYGYCYNG NCPIMYHQCY ALFGADVYEA EDSCFKDNQK GNYYGYCRKE NGKKIPCAPE CC DVKCGRLYCK DNSPGQNNPC KMFYSNDDEH KGMVLPGTKC ADGKVCSNGH CV CC !---- CC ALIGNMENT OF SEQRES AND ATOMRES CC SEQRES QKYNPFRYVELFIVVDQGMVTKNNGDLDKIKARMYELANIVNEILRYLYM CC ATOM -KYNPFRYVELFIVVDQGMVTKNNGDLDKIKARMYELANIVNEILRYLYM CC ************************************************* CC SEQRES HAALVGLEIWSNGDKITVKPDVDYTLNSFAEWRKTDLLTRKKHDNAQLLT CC ATOM HAALVGLEIWSNGDKITVKPDVDYTLNSFAEWRKTDLLTRKKHDNAQLLT CC ************************************************** CC SEQRES AIDFNGPTIGYAYIGSMCHPKRSVAIVEDYSPINLVVAVIMAHEMGHNLG CC ATOM AIDFNGPTIGYAYIGSMCHPKRSVAIVEDYSPINLVVAVIMAHEMGHNLG CC ************************************************** CC SEQRES IHHDTDFCSCGDYPCIMGPTISNEPSKFFSNCSYIQCWDFIMKENPQCIL CC ATOM IHHDTDFCSCGDYPCIMGPTISNEPSKFFSNCSYIQCWDFIMKENPQCIL CC ************************************************** CC SEQRES NEPLGTDIVSPPVCGNELLEVGEECDCGTPENCQNECCDAATCKLKSGSQ CC ATOM NEPLGTDIVSPPVCGNELLEVGEECDCGTPENCQNECCDAATCKLKSGSQ CC ************************************************** CC SEQRES CGHGDCCEQCKFSKSGTECRASMSECDPAEHCTGQSSECPADVFHKNGQP CC ATOM CGHGDCCEQCKFSKSGTECRASMSECDPAEHCTGQSSECPADVFHKNGQP CC ************************************************** CC SEQRES CLDNYGYCYNGNCPIMYHQCYALFGADVYEAEDSCFKDNQKGNYYGYCRK CC ATOM CLDNYGYCYNGNCPIMYHQCYALFGADVYEAEDSCFKDNQKGNYYGYCRK CC ************************************************** CC SEQRES ENGKKIPCAPEDVKCGRLYCKDNSPGQNNPCKMFYSNDDEHKGMVLPGTK CC ATOM ENGKKIPCAPEDVKCGRLYCKDNSPGQNNPCKMFYSNDDEHKGMVLPGTK CC ************************************************** CC SEQRES CADGKVCSNGHCVDVATAY CC ATOM CADGKVCSNGHCV------ CC ************* SQ SEQUENCE 419 AA; MW; CN; QKYNPFRYVE LFIVVDQGMV TKNNGDLDKI KARMYELANI VNEILRYLYM HAALVGLEIW SNGDKITVKP DVDYTLNSFA EWRKTDLLTR KKHDNAQLLT AIDFNGPTIG YAYIGSMCHP KRSVAIVEDY SPINLVVAVI MAHEMGHNLG IHHDTDFCSC GDYPCIMGPT ISNEPSKFFS NCSYIQCWDF IMKENPQCIL NEPLGTDIVS PPVCGNELLE VGEECDCGTP ENCQNECCDA ATCKLKSGSQ CGHGDCCEQC KFSKSGTECR ASMSECDPAE HCTGQSSECP ADVFHKNGQP CLDNYGYCYN GNCPIMYHQC YALFGADVYE AEDSCFKDNQ KGNYYGYCRK ENGKKIPCAP EDVKCGRLYC KDNSPGQNNP CKMFYSNDDE HKGMVLPGTK CADGKVCSNG HCVDVATAY //