ID 3VEHA STANDARD; PRT; 451 AA. DT CONVERTED FROM PDB (SEQRES) 3VEH DE Isochorismate synthase/isochorismate-pyruvate lyase mbtI OS Mycobacterium tuberculosis CC EXPDTA X-RAY DIFFRACTION CC RESOLU 2.000 CC R-Factor 0.178 FT #SUB 41 39 GLU A 413 411 GLY B Protein S 4 FT #SUB 41 39 GLU A 414 412 GLY B Protein S 1 FT #SUB 42 40 SER A 245 243 GLY B Protein B 2 FT #SUB 43 41 VAL A 242 240 GLN B Protein B 3 FT #SUB 44 42 ASP A 242 240 GLN B Protein S 1 FT #SUB 44 42 ASP A 247 245 ARG B Protein S 6 FT #SUB 44 42 ASP A 411 409 GLN B Protein S 5 FT #SUB 44 42 ASP A 451 449 ARG B Protein A 8 FT #SUB 78 76 ASP A 38 36 VAL B Protein B 2 FT #SUB 78 76 ASP A 42 40 SER B Protein S 1 FT #SUB 79 77 GLY A 172 170 ARG B Protein B 2 FT #SUB 140 138 ARG A 41 39 GLU B Protein S 10 FT #SUB 140 138 ARG A 42 40 SER B Protein S 1 FT #SUB 156 154 GLY A 44 42 ASP B Protein B 6 FT #SUB 157 155 ILE A 44 42 ASP B Protein B 1 FT #SUB 157 155 ILE A 140 138 ARG B Protein S 1 FT #SUB 158 156 ARG A 44 42 ASP B Protein A 20 FT #SUB 158 156 ARG A 45 43 GLU B Protein S 7 FT #SUB 158 156 ARG A 46 44 ASP B Protein S 7 FT #SUB 158 156 ARG A 242 240 GLN B Protein S 2 FT #SUB 159 157 HIS A 44 42 ASP B Protein A 12 FT #SUB 161 159 GLU A 79 77 GLY B Protein S 1 FT #SUB 119 117 HIS A 191 189 ARG C Protein B 1 FT #SUB 120 118 ARG A 191 189 ARG C Protein B 4 FT #SUB 120 118 ARG A 195 193 VAL C Protein B 1 FT #SUB 121 119 TYR A 195 193 VAL C Protein B 3 FT #SUB 122 120 GLY A 192 190 ARG C Protein B 3 FT #SUB 123 121 LEU A 378 376 ARG C Protein S 1 FT #SUB 124 122 GLN A 186 184 PRO C Protein S 2 FT #SUB 124 122 GLN A 187 185 SER C Protein S 7 FT #SUB 124 122 GLN A 188 186 GLY C Protein S 3 FT #SUB 125 123 GLN A 192 190 ARG C Protein S 1 FT #SUB 125 123 GLN A 378 376 ARG C Protein S 1 FT #SUB 125 123 GLN A 380 378 ASP C Protein S 1 FT #SUB 125 123 GLN A 381 379 GLU C Protein S 1 FT #SUB 126 124 ARG A 377 375 PHE C Protein S 3 FT #SUB 126 124 ARG A 378 376 ARG C Protein S 1 FT #SUB 203 201 GLY A 204 202 ARG C Protein B 4 FT #SUB 204 202 ARG A 123 121 LEU C Protein S 1 FT #SUB 204 202 ARG A 126 124 ARG C Protein S 1 FT #SUB 204 202 ARG A 204 202 ARG C Protein B 1 FT #SUB 204 202 ARG A 374 372 GLU C Protein S 1 FT #SUB 370 368 ALA A 195 193 VAL C Protein S 1 FT #SUB 374 372 GLU A 378 376 ARG C Protein S 4 FT #SUB 378 376 ARG A 126 124 ARG C Protein S 8 FT #HET 106 104 ASP A 3 503 GOL A A 6 FT #HET 107 105 GLN A 3 503 GOL A S 2 FT #HET 158 156 ARG A 7 504 K B S 1 FT #HET 233 231 ASN A 2 502 SCN A A 5 FT #HET 234 232 THR A 2 502 SCN A A 8 FT #HET 235 233 PRO A 2 502 SCN A A 6 FT #HET 251 249 TYR A 2 502 SCN A A 3 FT #HET 252 250 SER A 2 502 SCN A B 2 FT #HET 253 251 PRO A 1 501 0GA A S 2 FT #HET 253 251 PRO A 2 502 SCN A A 3 FT #HET 270 268 LEU A 1 501 0GA A A 4 FT #HET 271 269 ALA A 1 501 0GA A B 1 FT #HET 272 270 GLY A 1 501 0GA A B 1 FT #HET 273 271 THR A 1 501 0GA A S 3 FT #HET 331 329 ARG A 2 502 SCN A A 10 FT #HET 332 330 GLY A 2 502 SCN A B 1 FT #HET 336 334 HIS A 1 501 0GA A S 11 FT #HET 363 361 THR A 1 501 0GA A A 5 FT #HET 387 385 TYR A 1 501 0GA A S 5 FT #HET 395 393 SER A 3 503 GOL A A 5 FT #HET 396 394 ALA A 3 503 GOL A A 4 FT #HET 397 395 ASP A 3 503 GOL A A 11 FT #HET 406 404 LEU A 1 501 0GA A S 8 FT #HET 407 405 ARG A 1 501 0GA A S 1 FT #HET 407 405 ARG A 2 502 SCN A S 4 FT #HET 420 418 ALA A 1 501 0GA A A 3 FT #HET 421 419 GLY A 1 501 0GA A B 8 FT #HET 436 434 GLU A 1 501 0GA A S 1 FT #HET 440 438 LYS A 1 501 0GA A S 19 FT DISORDER 1 16 CC SEQUENCE 435 AA (ATOM); CC SSSIPMPAGV NPADLAAELA AVVTESVDED YLLYECDGQW VLAAGVQAMV ELDSDELRVI CC RDGVTRRQQW SGRPGAALGE AVDRLLLETD QAFGWVAFEF GVHRYGLQQR LAPHTPLARV CC FSPRTRIMVS EKEIRLFDAG IRHREAIDRL LATGVREVPQ SRSVDVSDDP SGFRRRVAVA CC VDEIAAGRYH KVILSRCVEV PFAIDFPLTY RLGRRHNTPV RSFLLQLGGI RALGYSPELV CC TAVRADGVVI TEPLAGTRAL GRGPAIDRLA RDDLESNSKE IVEHAISVRS SLEEITDIAE CC PGSAAVIDFM TVRERGSVQH LGSTIRARLD PSSDRMAALE ALFPAVTASG IPKAAGVEAI CC FRLDECPRGL YSGAVVMLSA DGGLDAALTL RAAYQVGGRT WLRAGAGIIE ESEPEREFEE CC TCEKLSTLTP YLVAR CC !---- CC ALIGNMENT OF SEQRES AND ATOMRES CC SEQRES GSMSELSVATGAVSTASSSIPMPAGVNPADLAAELAAVVTESVDEDYLLY CC ATOM ----------------SSSIPMPAGVNPADLAAELAAVVTESVDEDYLLY CC ********************************** CC SEQRES ECDGQWVLAAGVQAMVELDSDELRVIRDGVTRRQQWSGRPGAALGEAVDR CC ATOM ECDGQWVLAAGVQAMVELDSDELRVIRDGVTRRQQWSGRPGAALGEAVDR CC ************************************************** CC SEQRES LLLETDQAFGWVAFEFGVHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEI CC ATOM LLLETDQAFGWVAFEFGVHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEI CC ************************************************** CC SEQRES RLFDAGIRHREAIDRLLATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEI CC ATOM RLFDAGIRHREAIDRLLATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEI CC ************************************************** CC SEQRES AAGRYHKVILSRCVEVPFAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALG CC ATOM AAGRYHKVILSRCVEVPFAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALG CC ************************************************** CC SEQRES YSPELVTAVRADGVVITEPLAGTRALGRGPAIDRLARDDLESNSKEIVEH CC ATOM YSPELVTAVRADGVVITEPLAGTRALGRGPAIDRLARDDLESNSKEIVEH CC ************************************************** CC SEQRES AISVRSSLEEITDIAEPGSAAVIDFMTVRERGSVQHLGSTIRARLDPSSD CC ATOM AISVRSSLEEITDIAEPGSAAVIDFMTVRERGSVQHLGSTIRARLDPSSD CC ************************************************** CC SEQRES RMAALEALFPAVTASGIPKAAGVEAIFRLDECPRGLYSGAVVMLSADGGL CC ATOM RMAALEALFPAVTASGIPKAAGVEAIFRLDECPRGLYSGAVVMLSADGGL CC ************************************************** CC SEQRES DAALTLRAAYQVGGRTWLRAGAGIIEESEPEREFEETCEKLSTLTPYLVA CC ATOM DAALTLRAAYQVGGRTWLRAGAGIIEESEPEREFEETCEKLSTLTPYLVA CC ************************************************** CC SEQRES R CC ATOM R CC * SQ SEQUENCE 451 AA; MW; CN; GSMSELSVAT GAVSTASSSI PMPAGVNPAD LAAELAAVVT ESVDEDYLLY ECDGQWVLAA GVQAMVELDS DELRVIRDGV TRRQQWSGRP GAALGEAVDR LLLETDQAFG WVAFEFGVHR YGLQQRLAPH TPLARVFSPR TRIMVSEKEI RLFDAGIRHR EAIDRLLATG VREVPQSRSV DVSDDPSGFR RRVAVAVDEI AAGRYHKVIL SRCVEVPFAI DFPLTYRLGR RHNTPVRSFL LQLGGIRALG YSPELVTAVR ADGVVITEPL AGTRALGRGP AIDRLARDDL ESNSKEIVEH AISVRSSLEE ITDIAEPGSA AVIDFMTVRE RGSVQHLGST IRARLDPSSD RMAALEALFP AVTASGIPKA AGVEAIFRLD ECPRGLYSGA VVMLSADGGL DAALTLRAAY QVGGRTWLRA GAGIIEESEP EREFEETCEK LSTLTPYLVA R // ID 3VEHB STANDARD; PRT; 451 AA. DT CONVERTED FROM PDB (SEQRES) 3VEH DE Isochorismate synthase/isochorismate-pyruvate lyase mbtI OS Mycobacterium tuberculosis CC EXPDTA X-RAY DIFFRACTION CC RESOLU 2.000 CC R-Factor 0.178 FT #SUB 38 36 VAL B 78 76 ASP A Protein S 2 FT #SUB 41 39 GLU B 140 138 ARG A Protein A 10 FT #SUB 42 40 SER B 78 76 ASP A Protein S 1 FT #SUB 42 40 SER B 140 138 ARG A Protein B 1 FT #SUB 44 42 ASP B 156 154 GLY A Protein S 6 FT #SUB 44 42 ASP B 157 155 ILE A Protein S 1 FT #SUB 44 42 ASP B 158 156 ARG A Protein A 20 FT #SUB 44 42 ASP B 159 157 HIS A Protein S 12 FT #SUB 45 43 GLU B 158 156 ARG A Protein B 7 FT #SUB 46 44 ASP B 158 156 ARG A Protein A 7 FT #SUB 79 77 GLY B 161 159 GLU A Protein B 1 FT #SUB 140 138 ARG B 157 155 ILE A Protein S 1 FT #SUB 172 170 ARG B 79 77 GLY A Protein S 2 FT #SUB 242 240 GLN B 43 41 VAL A Protein S 3 FT #SUB 242 240 GLN B 44 42 ASP A Protein S 1 FT #SUB 242 240 GLN B 158 156 ARG A Protein S 2 FT #SUB 245 243 GLY B 42 40 SER A Protein B 2 FT #SUB 247 245 ARG B 44 42 ASP A Protein S 6 FT #SUB 411 409 GLN B 44 42 ASP A Protein S 5 FT #SUB 413 411 GLY B 41 39 GLU A Protein B 4 FT #SUB 414 412 GLY B 41 39 GLU A Protein B 1 FT #SUB 451 449 ARG B 44 42 ASP A Protein S 8 FT #SUB 285 283 LEU B 285 283 LEU D Protein S 2 FT #HET 40 38 THR B 7 504 K B S 2 FT #HET 41 39 GLU B 7 504 K B B 1 FT #HET 45 43 GLU B 7 504 K B B 2 FT #HET 47 45 TYR B 7 504 K B S 2 FT #HET 72 70 GLU B 6 503 GOL B S 3 FT #HET 83 81 ARG B 6 503 GOL B A 3 FT #HET 84 82 GLN B 6 503 GOL B B 1 FT #HET 85 83 GLN B 6 503 GOL B A 6 FT #HET 233 231 ASN B 5 502 SCN B A 4 FT #HET 234 232 THR B 5 502 SCN B A 8 FT #HET 235 233 PRO B 5 502 SCN B A 5 FT #HET 242 240 GLN B 7 504 K B S 2 FT #HET 251 249 TYR B 5 502 SCN B A 3 FT #HET 252 250 SER B 5 502 SCN B B 1 FT #HET 253 251 PRO B 4 501 0GA B S 2 FT #HET 253 251 PRO B 5 502 SCN B A 3 FT #HET 254 252 GLU B 4 501 0GA B S 1 FT #HET 270 268 LEU B 4 501 0GA B A 4 FT #HET 271 269 ALA B 4 501 0GA B B 2 FT #HET 272 270 GLY B 4 501 0GA B B 1 FT #HET 273 271 THR B 4 501 0GA B S 4 FT #HET 331 329 ARG B 5 502 SCN B A 9 FT #HET 332 330 GLY B 5 502 SCN B B 2 FT #HET 336 334 HIS B 4 501 0GA B S 9 FT #HET 363 361 THR B 4 501 0GA B A 7 FT #HET 387 385 TYR B 4 501 0GA B S 5 FT #HET 406 404 LEU B 4 501 0GA B S 9 FT #HET 407 405 ARG B 4 501 0GA B A 2 FT #HET 407 405 ARG B 5 502 SCN B S 7 FT #HET 420 418 ALA B 4 501 0GA B A 3 FT #HET 421 419 GLY B 4 501 0GA B B 8 FT #HET 436 434 GLU B 4 501 0GA B S 1 FT #HET 440 438 LYS B 4 501 0GA B S 18 CC SEQUENCE 451 AA (ATOM); CC GSMSELSVAT GAVSTASSSI PMPAGVNPAD LAAELAAVVT ESVDEDYLLY ECDGQWVLAA CC GVQAMVELDS DELRVIRDGV TRRQQWSGRP GAALGEAVDR LLLETDQAFG WVAFEFGVHR CC YGLQQRLAPH TPLARVFSPR TRIMVSEKEI RLFDAGIRHR EAIDRLLATG VREVPQSRSV CC DVSDDPSGFR RRVAVAVDEI AAGRYHKVIL SRCVEVPFAI DFPLTYRLGR RHNTPVRSFL CC LQLGGIRALG YSPELVTAVR ADGVVITEPL AGTRALGRGP AIDRLARDDL ESNSKEIVEH CC AISVRSSLEE ITDIAEPGSA AVIDFMTVRE RGSVQHLGST IRARLDPSSD RMAALEALFP CC AVTASGIPKA AGVEAIFRLD ECPRGLYSGA VVMLSADGGL DAALTLRAAY QVGGRTWLRA CC GAGIIEESEP EREFEETCEK LSTLTPYLVA R CC !---- CC ALIGNMENT OF SEQRES AND ATOMRES CC SEQRES GSMSELSVATGAVSTASSSIPMPAGVNPADLAAELAAVVTESVDEDYLLY CC ATOM GSMSELSVATGAVSTASSSIPMPAGVNPADLAAELAAVVTESVDEDYLLY CC ************************************************** CC SEQRES ECDGQWVLAAGVQAMVELDSDELRVIRDGVTRRQQWSGRPGAALGEAVDR CC ATOM ECDGQWVLAAGVQAMVELDSDELRVIRDGVTRRQQWSGRPGAALGEAVDR CC ************************************************** CC SEQRES LLLETDQAFGWVAFEFGVHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEI CC ATOM LLLETDQAFGWVAFEFGVHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEI CC ************************************************** CC SEQRES RLFDAGIRHREAIDRLLATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEI CC ATOM RLFDAGIRHREAIDRLLATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEI CC ************************************************** CC SEQRES AAGRYHKVILSRCVEVPFAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALG CC ATOM AAGRYHKVILSRCVEVPFAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALG CC ************************************************** CC SEQRES YSPELVTAVRADGVVITEPLAGTRALGRGPAIDRLARDDLESNSKEIVEH CC ATOM YSPELVTAVRADGVVITEPLAGTRALGRGPAIDRLARDDLESNSKEIVEH CC ************************************************** CC SEQRES AISVRSSLEEITDIAEPGSAAVIDFMTVRERGSVQHLGSTIRARLDPSSD CC ATOM AISVRSSLEEITDIAEPGSAAVIDFMTVRERGSVQHLGSTIRARLDPSSD CC ************************************************** CC SEQRES RMAALEALFPAVTASGIPKAAGVEAIFRLDECPRGLYSGAVVMLSADGGL CC ATOM RMAALEALFPAVTASGIPKAAGVEAIFRLDECPRGLYSGAVVMLSADGGL CC ************************************************** CC SEQRES DAALTLRAAYQVGGRTWLRAGAGIIEESEPEREFEETCEKLSTLTPYLVA CC ATOM DAALTLRAAYQVGGRTWLRAGAGIIEESEPEREFEETCEKLSTLTPYLVA CC ************************************************** CC SEQRES R CC ATOM R CC * SQ SEQUENCE 451 AA; MW; CN; GSMSELSVAT GAVSTASSSI PMPAGVNPAD LAAELAAVVT ESVDEDYLLY ECDGQWVLAA GVQAMVELDS DELRVIRDGV TRRQQWSGRP GAALGEAVDR LLLETDQAFG WVAFEFGVHR YGLQQRLAPH TPLARVFSPR TRIMVSEKEI RLFDAGIRHR EAIDRLLATG VREVPQSRSV DVSDDPSGFR RRVAVAVDEI AAGRYHKVIL SRCVEVPFAI DFPLTYRLGR RHNTPVRSFL LQLGGIRALG YSPELVTAVR ADGVVITEPL AGTRALGRGP AIDRLARDDL ESNSKEIVEH AISVRSSLEE ITDIAEPGSA AVIDFMTVRE RGSVQHLGST IRARLDPSSD RMAALEALFP AVTASGIPKA AGVEAIFRLD ECPRGLYSGA VVMLSADGGL DAALTLRAAY QVGGRTWLRA GAGIIEESEP EREFEETCEK LSTLTPYLVA R // ID 3VEHC STANDARD; PRT; 451 AA. DT CONVERTED FROM PDB (SEQRES) 3VEH DE Isochorismate synthase/isochorismate-pyruvate lyase mbtI OS Mycobacterium tuberculosis CC EXPDTA X-RAY DIFFRACTION CC RESOLU 2.000 CC R-Factor 0.178 FT #SUB 123 121 LEU C 204 202 ARG A Protein S 1 FT #SUB 126 124 ARG C 204 202 ARG A Protein S 1 FT #SUB 126 124 ARG C 378 376 ARG A Protein S 8 FT #SUB 186 184 PRO C 124 122 GLN A Protein B 2 FT #SUB 187 185 SER C 124 122 GLN A Protein B 7 FT #SUB 188 186 GLY C 124 122 GLN A Protein B 3 FT #SUB 191 189 ARG C 119 117 HIS A Protein S 1 FT #SUB 191 189 ARG C 120 118 ARG A Protein S 4 FT #SUB 192 190 ARG C 122 120 GLY A Protein S 3 FT #SUB 192 190 ARG C 125 123 GLN A Protein S 1 FT #SUB 195 193 VAL C 120 118 ARG A Protein S 1 FT #SUB 195 193 VAL C 121 119 TYR A Protein S 3 FT #SUB 195 193 VAL C 370 368 ALA A Protein S 1 FT #SUB 204 202 ARG C 203 201 GLY A Protein S 4 FT #SUB 204 202 ARG C 204 202 ARG A Protein S 1 FT #SUB 374 372 GLU C 204 202 ARG A Protein S 1 FT #SUB 377 375 PHE C 126 124 ARG A Protein B 3 FT #SUB 378 376 ARG C 123 121 LEU A Protein B 1 FT #SUB 378 376 ARG C 125 123 GLN A Protein B 1 FT #SUB 378 376 ARG C 126 124 ARG A Protein B 1 FT #SUB 378 376 ARG C 374 372 GLU A Protein S 4 FT #SUB 380 378 ASP C 125 123 GLN A Protein B 1 FT #SUB 381 379 GLU C 125 123 GLN A Protein S 1 FT #SUB 41 39 GLU C 245 243 GLY D Protein B 2 FT #SUB 42 40 SER C 245 243 GLY D Protein B 2 FT #SUB 43 41 VAL C 242 240 GLN D Protein B 3 FT #SUB 43 41 VAL C 247 245 ARG D Protein B 1 FT #SUB 44 42 ASP C 247 245 ARG D Protein S 7 FT #SUB 44 42 ASP C 411 409 GLN D Protein S 5 FT #SUB 44 42 ASP C 451 449 ARG D Protein A 5 FT #SUB 46 44 ASP C 451 449 ARG D Protein S 1 FT #SUB 62 60 VAL C 41 39 GLU D Protein B 1 FT #SUB 78 76 ASP C 38 36 VAL D Protein B 1 FT #SUB 79 77 GLY C 172 170 ARG D Protein B 5 FT #SUB 140 138 ARG C 41 39 GLU D Protein S 10 FT #SUB 140 138 ARG C 42 40 SER D Protein S 1 FT #SUB 156 154 GLY C 44 42 ASP D Protein B 4 FT #SUB 157 155 ILE C 44 42 ASP D Protein B 1 FT #SUB 158 156 ARG C 44 42 ASP D Protein A 19 FT #SUB 158 156 ARG C 45 43 GLU D Protein S 10 FT #SUB 158 156 ARG C 46 44 ASP D Protein S 11 FT #SUB 158 156 ARG C 242 240 GLN D Protein S 3 FT #SUB 159 157 HIS C 44 42 ASP D Protein A 9 FT #HET 111 109 TRP C 12 505 PEG C S 1 FT #HET 140 138 ARG C 10 503 PEG C A 7 FT #HET 141 139 THR C 10 503 PEG C S 2 FT #HET 154 152 ASP C 10 503 PEG C B 3 FT #HET 156 154 GLY C 10 503 PEG C B 3 FT #HET 157 155 ILE C 13 506 GOL C S 2 FT #HET 159 157 HIS C 10 503 PEG C S 2 FT #HET 160 158 ARG C 13 506 GOL C S 5 FT #HET 161 159 GLU C 13 506 GOL C S 1 FT #HET 216 214 VAL C 11 504 GOL C B 6 FT #HET 217 215 PRO C 11 504 GOL C B 3 FT #HET 218 216 PHE C 11 504 GOL C B 2 FT #HET 219 217 ALA C 11 504 GOL C B 2 FT #HET 233 231 ASN C 9 502 SCN C A 6 FT #HET 234 232 THR C 9 502 SCN C B 7 FT #HET 235 233 PRO C 9 502 SCN C A 6 FT #HET 246 244 ILE C 12 505 PEG C S 2 FT #HET 251 249 TYR C 9 502 SCN C A 3 FT #HET 252 250 SER C 9 502 SCN C B 2 FT #HET 253 251 PRO C 8 501 0GA C S 1 FT #HET 253 251 PRO C 9 502 SCN C A 3 FT #HET 254 252 GLU C 8 501 0GA C S 1 FT #HET 270 268 LEU C 8 501 0GA C S 2 FT #HET 271 269 ALA C 8 501 0GA C B 1 FT #HET 272 270 GLY C 8 501 0GA C B 1 FT #HET 273 271 THR C 8 501 0GA C S 4 FT #HET 331 329 ARG C 9 502 SCN C A 11 FT #HET 332 330 GLY C 9 502 SCN C B 1 FT #HET 336 334 HIS C 8 501 0GA C S 11 FT #HET 363 361 THR C 8 501 0GA C A 6 FT #HET 384 382 ARG C 12 505 PEG C B 3 FT #HET 385 383 GLY C 12 505 PEG C B 2 FT #HET 386 384 LEU C 12 505 PEG C A 5 FT #HET 387 385 TYR C 8 501 0GA C S 5 FT #HET 387 385 TYR C 12 505 PEG C A 2 FT #HET 406 404 LEU C 8 501 0GA C S 8 FT #HET 407 405 ARG C 9 502 SCN C S 7 FT #HET 410 408 TYR C 12 505 PEG C S 3 FT #HET 411 409 GLN C 11 504 GOL C S 1 FT #HET 412 410 VAL C 12 505 PEG C S 1 FT #HET 414 412 GLY C 11 504 GOL C B 4 FT #HET 415 413 ARG C 11 504 GOL C B 4 FT #HET 416 414 THR C 11 504 GOL C A 11 FT #HET 417 415 TRP C 12 505 PEG C S 4 FT #HET 420 418 ALA C 8 501 0GA C A 3 FT #HET 421 419 GLY C 8 501 0GA C B 8 FT #HET 436 434 GLU C 8 501 0GA C S 1 FT #HET 440 438 LYS C 8 501 0GA C S 21 FT DISORDER 1 16 CC Miss-BB 1 CC Miss-SC 1 CC SEQUENCE 435 AA (ATOM); CC SSSIPMPAGV NPADLAAELA AVVTESVDED YLLYECDGQW VLAAGVQAMV ELDSDELRVI CC RDGVTRRQQW SGRPGAALGE AVDRLLLETD QAFGWVAFEF GVHRYGLQQR LAPHTPLARV CC FSPRTRIMVS EKEIRLFDAG IRHREAIDRL LATGVREVPQ SRSVDVSDDP SGFRRRVAVA CC VDEIAAGRYH KVILSRCVEV PFAIDFPLTY RLGRRHNTPV RSFLLQLGGI RALGYSPELV CC TAVRADGVVI TEPLAGTRAL GRGPAIDRLA RDDLESNSKE IVEHAISVRS SLEEITDIAE CC PGSAAVIDFM TVRERGSVQH LGSTIRARLD PSSDRMAALE ALFPAVTASG IPKAAGVEAI CC FRLDECPRGL YSGAVVMLSA DGGLDAALTL RAAYQVGGRT WLRAGAGIIE ESEPEREFEE CC TCEKLSTLTP YLVAR CC !---- CC ALIGNMENT OF SEQRES AND ATOMRES CC SEQRES GSMSELSVATGAVSTASSSIPMPAGVNPADLAAELAAVVTESVDEDYLLY CC ATOM ----------------SSSIPMPAGVNPADLAAELAAVVTESVDEDYLLY CC ********************************** CC SEQRES ECDGQWVLAAGVQAMVELDSDELRVIRDGVTRRQQWSGRPGAALGEAVDR CC ATOM ECDGQWVLAAGVQAMVELDSDELRVIRDGVTRRQQWSGRPGAALGEAVDR CC ************************************************** CC SEQRES LLLETDQAFGWVAFEFGVHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEI CC ATOM LLLETDQAFGWVAFEFGVHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEI CC ************************************************** CC SEQRES RLFDAGIRHREAIDRLLATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEI CC ATOM RLFDAGIRHREAIDRLLATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEI CC ************************************************** CC SEQRES AAGRYHKVILSRCVEVPFAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALG CC ATOM AAGRYHKVILSRCVEVPFAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALG CC ************************************************** CC SEQRES YSPELVTAVRADGVVITEPLAGTRALGRGPAIDRLARDDLESNSKEIVEH CC ATOM YSPELVTAVRADGVVITEPLAGTRALGRGPAIDRLARDDLESNSKEIVEH CC ************************************************** CC SEQRES AISVRSSLEEITDIAEPGSAAVIDFMTVRERGSVQHLGSTIRARLDPSSD CC ATOM AISVRSSLEEITDIAEPGSAAVIDFMTVRERGSVQHLGSTIRARLDPSSD CC ************************************************** CC SEQRES RMAALEALFPAVTASGIPKAAGVEAIFRLDECPRGLYSGAVVMLSADGGL CC ATOM RMAALEALFPAVTASGIPKAAGVEAIFRLDECPRGLYSGAVVMLSADGGL CC ************************************************** CC SEQRES DAALTLRAAYQVGGRTWLRAGAGIIEESEPEREFEETCEKLSTLTPYLVA CC ATOM DAALTLRAAYQVGGRTWLRAGAGIIEESEPEREFEETCEKLSTLTPYLVA CC ************************************************** CC SEQRES R CC ATOM R CC * SQ SEQUENCE 451 AA; MW; CN; GSMSELSVAT GAVSTASSSI PMPAGVNPAD LAAELAAVVT ESVDEDYLLY ECDGQWVLAA GVQAMVELDS DELRVIRDGV TRRQQWSGRP GAALGEAVDR LLLETDQAFG WVAFEFGVHR YGLQQRLAPH TPLARVFSPR TRIMVSEKEI RLFDAGIRHR EAIDRLLATG VREVPQSRSV DVSDDPSGFR RRVAVAVDEI AAGRYHKVIL SRCVEVPFAI DFPLTYRLGR RHNTPVRSFL LQLGGIRALG YSPELVTAVR ADGVVITEPL AGTRALGRGP AIDRLARDDL ESNSKEIVEH AISVRSSLEE ITDIAEPGSA AVIDFMTVRE RGSVQHLGST IRARLDPSSD RMAALEALFP AVTASGIPKA AGVEAIFRLD ECPRGLYSGA VVMLSADGGL DAALTLRAAY QVGGRTWLRA GAGIIEESEP EREFEETCEK LSTLTPYLVA R // ID 3VEHD STANDARD; PRT; 451 AA. DT CONVERTED FROM PDB (SEQRES) 3VEH DE Isochorismate synthase/isochorismate-pyruvate lyase mbtI OS Mycobacterium tuberculosis CC EXPDTA X-RAY DIFFRACTION CC RESOLU 2.000 CC R-Factor 0.178 FT #SUB 285 283 LEU D 285 283 LEU B Protein S 2 FT #SUB 38 36 VAL D 78 76 ASP C Protein S 1 FT #SUB 41 39 GLU D 62 60 VAL C Protein S 1 FT #SUB 41 39 GLU D 140 138 ARG C Protein A 10 FT #SUB 42 40 SER D 140 138 ARG C Protein B 1 FT #SUB 44 42 ASP D 156 154 GLY C Protein S 4 FT #SUB 44 42 ASP D 157 155 ILE C Protein S 1 FT #SUB 44 42 ASP D 158 156 ARG C Protein A 19 FT #SUB 44 42 ASP D 159 157 HIS C Protein S 9 FT #SUB 45 43 GLU D 158 156 ARG C Protein B 10 FT #SUB 46 44 ASP D 158 156 ARG C Protein A 11 FT #SUB 172 170 ARG D 79 77 GLY C Protein S 5 FT #SUB 242 240 GLN D 43 41 VAL C Protein S 3 FT #SUB 242 240 GLN D 158 156 ARG C Protein S 3 FT #SUB 245 243 GLY D 41 39 GLU C Protein B 2 FT #SUB 245 243 GLY D 42 40 SER C Protein B 2 FT #SUB 247 245 ARG D 43 41 VAL C Protein S 1 FT #SUB 247 245 ARG D 44 42 ASP C Protein S 7 FT #SUB 411 409 GLN D 44 42 ASP C Protein S 5 FT #SUB 451 449 ARG D 44 42 ASP C Protein S 5 FT #SUB 451 449 ARG D 46 44 ASP C Protein S 1 FT #HET 36 34 ALA D 15 502 K D B 1 FT #HET 37 35 ALA D 15 502 K D B 1 FT #HET 40 38 THR D 15 502 K D S 1 FT #HET 41 39 GLU D 10 503 PEG C B 2 FT #HET 41 39 GLU D 15 502 K D A 3 FT #HET 42 40 SER D 10 503 PEG C B 2 FT #HET 43 41 VAL D 10 503 PEG C B 1 FT #HET 44 42 ASP D 10 503 PEG C S 6 FT #HET 47 45 TYR D 15 502 K D S 1 FT #HET 158 156 ARG D 10 503 PEG C S 3 FT #HET 242 240 GLN D 15 502 K D S 1 FT #HET 253 251 PRO D 14 501 0GA D S 2 FT #HET 254 252 GLU D 14 501 0GA D S 1 FT #HET 271 269 ALA D 14 501 0GA D B 1 FT #HET 273 271 THR D 14 501 0GA D S 3 FT #HET 336 334 HIS D 14 501 0GA D S 6 FT #HET 363 361 THR D 14 501 0GA D A 6 FT #HET 387 385 TYR D 14 501 0GA D S 5 FT #HET 406 404 LEU D 14 501 0GA D S 7 FT #HET 420 418 ALA D 14 501 0GA D A 3 FT #HET 421 419 GLY D 14 501 0GA D B 8 FT #HET 440 438 LYS D 14 501 0GA D S 18 FT DISORDER 1 11 FT DISORDER 282 282 CC SEQUENCE 439 AA (ATOM); CC AVSTASSSIP MPAGVNPADL AAELAAVVTE SVDEDYLLYE CDGQWVLAAG VQAMVELDSD CC ELRVIRDGVT RRQQWSGRPG AALGEAVDRL LLETDQAFGW VAFEFGVHRY GLQQRLAPHT CC PLARVFSPRT RIMVSEKEIR LFDAGIRHRE AIDRLLATGV REVPQSRSVD VSDDPSGFRR CC RVAVAVDEIA AGRYHKVILS RCVEVPFAID FPLTYRLGRR HNTPVRSFLL QLGGIRALGY CC SPELVTAVRA DGVVITEPLA GTRALGRGPA DRLARDDLES NSKEIVEHAI SVRSSLEEIT CC DIAEPGSAAV IDFMTVRERG SVQHLGSTIR ARLDPSSDRM AALEALFPAV TASGIPKAAG CC VEAIFRLDEC PRGLYSGAVV MLSADGGLDA ALTLRAAYQV GGRTWLRAGA GIIEESEPER CC EFEETCEKLS TLTPYLVAR CC !---- CC ALIGNMENT OF SEQRES AND ATOMRES CC SEQRES GSMSELSVATGAVSTASSSIPMPAGVNPADLAAELAAVVTESVDEDYLLY CC ATOM -----------AVSTASSSIPMPAGVNPADLAAELAAVVTESVDEDYLLY CC *************************************** CC SEQRES ECDGQWVLAAGVQAMVELDSDELRVIRDGVTRRQQWSGRPGAALGEAVDR CC ATOM ECDGQWVLAAGVQAMVELDSDELRVIRDGVTRRQQWSGRPGAALGEAVDR CC ************************************************** CC SEQRES LLLETDQAFGWVAFEFGVHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEI CC ATOM LLLETDQAFGWVAFEFGVHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEI CC ************************************************** CC SEQRES RLFDAGIRHREAIDRLLATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEI CC ATOM RLFDAGIRHREAIDRLLATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEI CC ************************************************** CC SEQRES AAGRYHKVILSRCVEVPFAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALG CC ATOM AAGRYHKVILSRCVEVPFAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALG CC ************************************************** CC SEQRES YSPELVTAVRADGVVITEPLAGTRALGRGPAIDRLARDDLESNSKEIVEH CC ATOM YSPELVTAVRADGVVITEPLAGTRALGRGPA-DRLARDDLESNSKEIVEH CC ******************************* ****************** CC SEQRES AISVRSSLEEITDIAEPGSAAVIDFMTVRERGSVQHLGSTIRARLDPSSD CC ATOM AISVRSSLEEITDIAEPGSAAVIDFMTVRERGSVQHLGSTIRARLDPSSD CC ************************************************** CC SEQRES RMAALEALFPAVTASGIPKAAGVEAIFRLDECPRGLYSGAVVMLSADGGL CC ATOM RMAALEALFPAVTASGIPKAAGVEAIFRLDECPRGLYSGAVVMLSADGGL CC ************************************************** CC SEQRES DAALTLRAAYQVGGRTWLRAGAGIIEESEPEREFEETCEKLSTLTPYLVA CC ATOM DAALTLRAAYQVGGRTWLRAGAGIIEESEPEREFEETCEKLSTLTPYLVA CC ************************************************** CC SEQRES R CC ATOM R CC * SQ SEQUENCE 451 AA; MW; CN; GSMSELSVAT GAVSTASSSI PMPAGVNPAD LAAELAAVVT ESVDEDYLLY ECDGQWVLAA GVQAMVELDS DELRVIRDGV TRRQQWSGRP GAALGEAVDR LLLETDQAFG WVAFEFGVHR YGLQQRLAPH TPLARVFSPR TRIMVSEKEI RLFDAGIRHR EAIDRLLATG VREVPQSRSV DVSDDPSGFR RRVAVAVDEI AAGRYHKVIL SRCVEVPFAI DFPLTYRLGR RHNTPVRSFL LQLGGIRALG YSPELVTAVR ADGVVITEPL AGTRALGRGP AIDRLARDDL ESNSKEIVEH AISVRSSLEE ITDIAEPGSA AVIDFMTVRE RGSVQHLGST IRARLDPSSD RMAALEALFP AVTASGIPKA AGVEAIFRLD ECPRGLYSGA VVMLSADGGL DAALTLRAAY QVGGRTWLRA GAGIIEESEP EREFEETCEK LSTLTPYLVA R //