Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T55654 | Target Info | |||
| Target Name | cAMP-dependent chloride channel (CFTR) | ||||
| Synonyms | cAMPdependent chloride channel; Cystic fibrosis transmembrane conductance regulator; Channel conductancecontrolling ATPase; ATPbinding cassette subfamily C member 7; ATP-binding cassette sub-family C member 7; ABCC7 | ||||
| Target Type | Successful Target | ||||
| Gene Name | CFTR | ||||
| Biochemical Class | ABC transporter | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | VX-661 | Ligand Info | |||
| Canonical SMILES | CC(C)(CO)C1=CC2=CC(=C(C=C2N1CC(CO)O)F)NC(=O)C3(CC3)C4=CC5=C(C=C4)OC(O5)(F)F | ||||
| InChI | 1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1 | ||||
| InChIKey | MJUVRTYWUMPBTR-MRXNPFEDSA-N | ||||
| PubChem Compound ID | 46199646 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7SV7 The complex of phosphorylated human cystic fibrosis transmembrane conductance regulator (CFTR) with ATP/Mg and Tezacaftor (VX-661) | ||||||
| Method | Electron microscopy | Resolution | 3.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
MQRSPLEKAS
10 VVSKLFFSWT20 RPILRKGYRQ30 RLELSDIYQI40 PSVDSADNLS50 EKLEREWDRE 60 LASKKNPKLI70 NALRRCFFWR80 FMFYGIFLYL90 GEVTKAVQPL100 LLGRIIASYD 110 PDNKEERSIA120 IYLGIGLCLL130 FIVRTLLLHP140 AIFGLHHIGM150 QMRIAMFSLI 160 YKKTLKLSSR170 VLDKISIGQL180 VSLLSNNLNK190 FDEGLALAHF200 VWIAPLQVAL 210 LMGLIWELLQ220 ASAFCGLGFL230 IVLALFQAGL240 GRMMMKYRDQ250 RAGKISERLV 260 ITSEMIENIQ270 SVKAYCWEEA280 MEKMIENLRQ290 TELKLTRKAA300 YVRYFNSSAF 310 FFSGFFVVFL320 SVLPYALIKG330 IILRKIFTTI340 SFCIVLRMAV350 TRQFPWAVQT 360 WYDSLGAINK370 IQDFLQKQEY380 KTLEYNLTTT390 EVVMENVTAF400 WEEGFGELFG 437 TPVLKDINFK447 IERGQLLAVA457 GSTGAGKTSL467 LMVIMGELEP477 SEGKIKHSGR 487 ISFCSQFSWI497 MPGTIKENII507 FGVSYDEYRY517 RSVIKACQLE527 EDISKFAEKD 537 NIVLGEGGIT547 LSGGQRARIS557 LARAVYKDAD567 LYLLDSPFGY577 LDVLTEKEIF 587 ESCVCKLMAN597 KTRILVTSKM607 EHLKKADKIL617 ILHEGSSYFY627 GTFSELQNLW 846 NTYLRYITVH856 KSLIFVLIWC866 LVIFLAEVAA876 SLVVLWLLGN886 TPSYAVIITS 909 TSSYYVFYIY919 VGVADTLLAM929 GFFRGLPLVH939 TLITVSKILH949 HKMLHSVLQA 959 PMSTLNTLKA969 GGILNRFSKD979 IAILDDLLPL989 TIFDFIQLLL999 IVIGAIAVVA 1009 VLQPYIFVAT1019 VPVIVAFIML1029 RAYFLQTSQQ1039 LKQLESEGRS1049 PIFTHLVTSL 1059 KGLWTLRAFG1069 RQPYFETLFH1079 KALNLHTANW1089 FLYLSTLRWF1099 QMRIEMIFVI 1109 FFIAVTFISI1119 LTTGEGEGRV1129 GIILTLAMNI1139 MSTLQWAVNS1149 SIDVDSLMRS 1159 VSRVFKFIDM1169 PTEGIWPSGG1208 QMTVKDLTAK1218 YTEGGNAILE1228 NISFSISPGQ 1238 RVGLLGRTGS1248 GKSTLLSAFL1258 RLLNTEGEIQ1268 IDGVSWDSIT1278 LQQWRKAFGV 1288 IPQKVFIFSG1298 TFRKNLDPYE1308 QWSDQEIWKV1318 ADEVGLRSVI1328 EQFPGKLDFV 1338 LVDGGCVLSH1348 GHKQLMCLAR1358 SVLSKAKILL1368 LDQPSAHLDP1378 VTYQIIRRTL 1388 KQAFADCTVI1398 LCEHRIEAML1408 ECQQFLVIEE1418 NKVRQYDSIQ1428 KLLNERSLFR 1438 QAISPSDRVK1448 LFP
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| PDB ID: 8EIQ The complex of phosphorylated human delta F508 cystic fibrosis transmembrane conductance regulator (CFTR) with Trikafta [elexacaftor (VX-445), tezacaftor (VX-661), ivacaftor (VX-770)] and ATP/Mg | ||||||
| Method | Electron microscopy | Resolution | 3.00 Å | Mutation | Yes | [2] |
| PDB Sequence |
MQRSPLEKAS
10 VVSKLFFSWT20 RPILRKGYRQ30 RLELSDIYQI40 PSVDSADNLS50 EKLEREWDRE 60 LASKKNPKLI70 NALRRCFFWR80 FMFYGIFLYL90 GEVTKAVQPL100 LLGRIIASYD 110 PDNKEERSIA120 IYLGIGLCLL130 FIVRTLLLHP140 AIFGLHHIGM150 QMRIAMFSLI 160 YKKTLKLSSR170 VLDKISIGQL180 VSLLSNNLNK190 FDEGLALAHF200 VWIAPLQVAL 210 LMGLIWELLQ220 ASAFCGLGFL230 IVLALFQAGL240 GRMMMKYRDQ250 RAGKISERLV 260 ITSEMIENIQ270 SVKAYCWEEA280 MEKMIENLRQ290 TELKLTRKAA300 YVRYFNSSAF 310 FFSGFFVVFL320 SVLPYALIKG330 IILRKIFTTI340 SFCIVLRMAV350 TRQFPWAVQT 360 WYDSLGAINK370 IQDFLQKQEY380 KTLEYNLTTT390 EVVMENVTAF400 WEGTPVLKDI 444 NFKIERGQLL454 AVAGSTGAGK464 TSLLMVIMGE474 LEPSEGKIKH484 SGRISFCSQF 494 SWIMPGTIKE504 NIIGVSYDEY515 RYRSVIKACQ525 LEEDISKFAE535 KDNIVLGEGG 545 ITLSGGQRAR555 ISLARAVYKD565 ADLYLLDSPF575 GYLDVLTEKE585 IFESCVCKLM 595 ANKTRILVTS605 KMEHLKKADK615 ILILHEGSSY625 FYGTFSELQN635 LWNTYLRYIT 854 VHKSLIFVLI864 WCLVIFLAEV874 AASLVVLWLL884 GSYAVIITST910 SSYYVFYIYV 920 GVADTLLAMG930 FFRGLPLVHT940 LITVSKILHH950 KMLHSVLQAP960 MSTLNTLKAG 970 GILNRFSKDI980 AILDDLLPLT990 IFDFIQLLLI1000 VIGAIAVVAV1010 LQPYIFVATV 1020 PVIVAFIMLR1030 AYFLQTSQQL1040 KQLESEGRSP1050 IFTHLVTSLK1060 GLWTLRAFGR 1070 QPYFETLFHK1080 ALNLHTANWF1090 LYLSTLRWFQ1100 MRIEMIFVIF1110 FIAVTFISIL 1120 TTGEGEGRVG1130 IILTLAMNIM1140 STLQWAVNSS1150 IDVDSLMRSV1160 SRVFKFIDMP 1170 TEGIWPSGGQ1209 MTVKDLTAKY1219 TEGGNAILEN1229 ISFSISPGQR1239 VGLLGRTGSG 1249 KSTLLSAFLR1259 LLNTEGEIQI1269 DGVSWDSITL1279 QQWRKAFGVI1289 PQKVFIFSGT 1299 FRKNLDPYEQ1309 WSDQEIWKVA1319 DEVGLRSVIE1329 QFPGKLDFVL1339 VDGGCVLSHG 1349 HKQLMCLARS1359 VLSKAKILLL1369 DQPSAHLDPV1379 TYQIIRRTLK1389 QAFADCTVIL 1399 CEHRIEAMLE1409 CQQFLVIEEN1419 KVRQYDSIQK1429 LLNERSLFRQ1439 AISPSDRVKL 1449 FP
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Mechanism of CFTR correction by type I folding correctors. Cell. 2022 Jan 6;185(1):158-168.e11. | ||||
| REF 2 | Molecular structures reveal synergistic rescue of Delta508 CFTR by Trikafta modulators. Science. 2022 Oct 21;378(6617):284-290. | ||||
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