Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T12119 | Target Info | |||
| Target Name | Voltage-gated sodium channel alpha Nav1.7 (SCN9A) | ||||
| Synonyms | hNE-Na; Voltage-gated sodium channel subunit alpha Nav1.7; Sodium channel proteintype IX subunit alpha; Sodium channel proteintype 9 subunit alpha; Sodium channel protein type IX subunit alpha; Sodium channel protein type 9 subunit alpha; Peripheral sodium channel 1; PN1; Neuroendocrine sodium channel; NENA | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | SCN9A | ||||
| Biochemical Class | Voltage-gated ion channel | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (7E,21R,24S)-27-amino-24-hydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaheptacos-7-en-21-yl (9Z,12E)-octadeca-9,12-dienoate | Ligand Info | |||
| Canonical SMILES | CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC | ||||
| InChI | 1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,39H,3-11,16-17,19,21-38,42H2,1-2H3,(H,45,46)/b14-12+,15-13+,20-18-/t39-/m1/s1 | ||||
| InChIKey | SUGLKZVXTGKYMP-HHONJRBQSA-N | ||||
| PubChem Compound ID | 156587308 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6NT3 Cryo-EM structure of a human-cockroach hybrid Nav channel. | ||||||
| Method | Electron microscopy | Resolution | 3.40 Å | Mutation | No | [1] |
| PDB Sequence |
ANKDRDGSAH
61 PDQALEQGSR71 LPARMRNIFP81 AELASNKKTF102 VVVTKASGEK118 SLWMLDPFTP 128 IRRVAISTMV138 QPIFSYFIMI148 TILIHCIFMI158 MPATQTTYIL168 ELVFLSIYTI 178 EVVVKVLARG188 FILHPFAYLR198 DPWNWLDFLV208 TLIGYITLVV218 DLGHLYALRA 228 FRVLRSWRTV238 TIVPGWRTIV248 DALSLSITSL258 KDLVLLLLFS268 LSVFALIGLQ 278 LFMGNLKHKC288 VKHFPADGSW298 GNFTDERWFN308 YTSNSSHWYI318 PDDWIEYPLC 328 GNSSGAGMCP338 PGYTCLQGYG348 GNPNYGYTSF358 DTFGWAFLSV368 FRLVTLDYWE 378 DLYQLALRSA388 GPWHILFFII398 VVFYGTFCFL408 NFILAVVVMS418 YTHMVKRADE 428 EKAAECVPWQ506 KLQGAIGAVV516 LSPFFELFIA526 VIIVLNITFM536 ALDHHDMNIE 546 FERILRTGNY556 IFTSIYIVEA566 VLKIIALSPK576 FYFKDSWNVF586 DFIIVVFAIL 596 ELGLEGVQGL606 SVFRSFRLLR616 VFRLAKFWPT626 LNNFMSVMTK636 SYGAFVNVMY 646 VMFLLLFIFA656 IIGMQLFGMN666 YIDNMERFPD676 GDLPRWNFTD686 FLHSFMIVFR 696 ALCGEWIESM706 WDCMLVGDWS716 CIPFFVAVFF726 VGNLVILNLL736 IALLLNNYGS 837 VQRMWSNIRR847 VCFLLAKNKY857 FQKFVTAVLV867 ITSVLLALED877 IYLPQRPVLV 887 NITLYVDYVL897 TAFFVIEMII907 MLFAVGFKKY917 FTSKWYWLDF927 IVVVAYLLNF 937 VLMCAGIEAL947 QTLRLLRVFR957 LFRPLSKVNG967 MQVVTSTLVE977 AVPHIFNVIL 987 VGIFFWLVFA997 IMGVQLFAGK1007 FYKCVDENST1017 VLSHEITMDR1027 NDCLHENYTW 1037 ENSPMNFDHV1047 GNAYLSLLQV1057 ATFKGWLQIM1067 NDAIDSREVH1077 KQPIRETNIY 1087 MYLYFIFFIV1097 FGSFFILKLF1107 VCILIDIFRQ1117 QRRKAEGLSA1127 TDSRTQLIYR 1137 RAVMRTMSAK1147 PVKRIPKPGN1157 KIQGCIFDLV1167 TNQAFDISIM1177 VLICLNMVTM 1187 MVEKEGQSQH1197 MTEVLYWINV1207 VFIILFTGEC1217 VLKLISLRHY1227 YFTVGWNIFD 1237 FVVVIISIVG1247 MFLADLIETY1257 FVSPTLFRVI1267 RLARIGRILR1277 LVKGAKGIRL 1287 LLLALRKALR1297 TLFNVSFLLF1307 VIMFVYAVFG1317 MEFFMHIRDA1327 GAIDDVYNFK 1337 TFGQSIILLF1347 QLATSAGWDG1357 VYFAIANEED1367 CRAPDHELGY1377 PGNCGSRALG 1387 IAYLVSYLII1397 TCLVVINMYA1407 AVILDYVLEV1417 YEDSKEGLTD1427 DDYDMFFEVW 1437 QQFDPEATQY1447 IRYDQLSELL1457 EALQPPLQVQ1467 KPNKYKILSM1477 NIPICKDDHI 1487 FYKDVLEALV1497 KDVFSRRG
|
|||||
|
|
LEU265
4.338
LEU266
4.288
LEU269
4.804
ILE275
4.822
LEU279
3.929
SER331
4.087
SER332
4.902
THR360
3.934
GLY362
4.294
TRP363
3.231
PHE365
3.777
LEU366
4.214
PHE369
4.250
TRP391
4.127
HIS392
4.013
LEU394
4.092
PHE395
4.603
ILE398
4.526
ASP714
4.215
TRP715
3.676
ILE718
3.881
PRO719
4.200
VAL722
4.118
ALA723
4.573
PHE726
4.862
LYS921
3.241
TRP922
3.523
LEU925
4.036
ILE928
4.919
PHE956
3.557
PHE959
3.588
SER963
3.913
GLN969
4.228
THR972
4.042
LEU975
4.185
VAL976
3.834
VAL979
4.004
ILE982
3.972
ILE986
4.145
GLY989
4.953
ILE990
3.681
TRP993
4.495
HIS1046
2.999
GLY1048
4.423
ASN1049
4.586
TYR1051
4.368
LEU1052
4.771
LEU1055
4.582
LEU1104
3.986
PHE1107
4.981
LYS1191
4.941
SER1260
3.627
THR1262
2.287
LEU1263
4.608
VAL1266
4.552
LEU1269
4.635
LEU1305
4.924
ILE1309
4.830
ARG1384
2.311
ALA1385
4.037
ILE1388
4.769
ALA1389
4.059
VAL1392
4.262
ILE1396
4.264
ILE1397
3.916
VAL1401
4.656
|
|||||
| PDB ID: 6NT4 Cryo-EM structure of a human-cockroach hybrid Nav channel bound to alpha-scorpion toxin AaH2. | ||||||
| Method | Electron microscopy | Resolution | 3.50 Å | Mutation | Yes | [2] |
| PDB Sequence |
ANKDRDGSAH
61 PDQALEQGSR71 LPARMRNIFP81 AELASKKTFV103 VVTKAGDFSG116 EKSLWMLDPF 126 TPIRRVAIST136 MVQPIFSYFI146 MITILIHCIF156 MIMPATQTTY166 ILELVFLSIY 176 TIEVVVKVLA186 RGFILHPFAY196 LRDPWNWLDF206 LVTLIGYITL216 VVDLGHLYAL 226 RAFRVLRSWR236 TVTIVPGWRT246 IVDALSLSIT256 SLKDLVLLLL266 FSLSVFALIG 276 LQLFMGNLKH286 KCVKHFPADG296 SWGNFTDERW306 FNYTSNSSHW316 YIPDDWIEYP 326 LCGNSSGAGM336 CPPGYTCLQG346 YGGNPNYGYT356 SFDTFGWAFL366 SVFRLVTLDY 376 WEDLYQLALR386 SAGPWHILFF396 IIVVFYGTFC406 FLNFILAVVV416 MSYTHMVKRA 426 DEEKAAECVP504 WQKLQGAIGA514 VVLSPFFELF524 IAVIIVLNIT534 FMALDHHDMN 544 IEFERILRTG554 NYIFTSIYIV564 EAVLKIIALS574 PKFYFKDSWN584 VFDFIIVVFA 594 ILELGLEGVQ604 SVFRSFRLLR616 VFRLAKFWPT626 LNNFMSVMTK636 SYGAFVNVMY 646 VMFLLLFIFA656 IIGMQLFGMN666 YIDNMERFPD676 GDLPRWNFTD686 FLHSFMIVFR 696 ALCGEWIESM706 WDCMLVGDWS716 CIPFFVAVFF726 VGNLVILNLL736 IALLLNNYGS 837 VQRMWSNIRR847 VCFLLAKNKY857 FQKFVTAVLV867 ITSVLLALED877 IYLPQRPVLV 887 NITLYVDYVL897 TAFFVIEMII907 MLFAVGFKKY917 FTSKWYWLDF927 IVVVAYLLNF 937 VLMCAGIEAL947 QTLRLLRVFR957 LFRPLSKVNG967 MQVVTSTLVE977 AVPHIFNVIL 987 VGIFFWLVFA997 IMGVQLFAGK1007 FYKCVDENST1017 VLSHEITMDR1027 NDCLHENYTW 1037 ENSPMNFDHV1047 GNAYLSLLQV1057 ATFKGWLQIM1067 NDAIDSREVH1077 KQPIRETNIY 1087 MYLYFIFFIV1097 FGSFFILKLF1107 VCILIDIFRQ1117 QRRKAEGLSA1127 TDSRTQLIYR 1137 RAVMRTMSAK1147 PVKRIPKPGN1157 KIQGCIFDLV1167 TNQAFDISIM1177 VLICLNMVTM 1187 MVEKEGQSQH1197 MTEVLYWINV1207 VFIILFTGEC1217 VLKLISLRHY1227 YFTVGWNIFD 1237 FVVVIISIVG1247 MFLADLIETY1257 FVSPTLFRVI1267 RLARIGRILR1277 LVKGAKGIRL 1287 LLLALRKALR1297 TLFNVSFLLF1307 VIMFVYAVFG1317 MEFFMHIRDA1327 GAIDDVYNFK 1337 TFGQSIILLF1347 QLATSAGWDG1357 VYFAIANEED1367 CRAPDHELGY1377 PGNCGSRALG 1387 IAYLVSYLII1397 TCLVVINMYA1407 AVILDYVLEV1417 YEDSKEGLTD1427 DDYDMFFEVW 1437 QQFDPEATQY1447 IRYDQLSELL1457 EALQPPLQVQ1467 KPNKYKILSM1477 NIPICKDDHI 1487 FYKDVLEALV1497 KDVFSRRG
|
|||||
|
|
VAL262
4.715
LEU265
4.920
LEU266
4.978
ILE275
4.945
LEU279
4.137
SER331
2.951
SER332
4.340
GLY354
4.809
TYR355
4.899
GLY362
3.879
TRP363
3.163
PHE365
3.432
LEU366
4.070
PHE369
3.844
TRP391
3.743
HIS392
3.568
LEU394
4.570
PHE395
4.654
ILE398
3.884
SER582
2.804
TRP583
3.251
PHE586
4.270
LYS622
4.669
ASN628
3.982
MET631
3.571
SER632
4.482
THR635
3.640
TRP715
3.270
ILE718
3.891
PRO719
3.869
VAL722
4.217
ALA723
4.754
PHE726
4.911
LYS921
3.526
TRP922
3.086
LEU925
4.920
PHE956
3.856
PHE959
3.727
ARG960
4.763
SER963
4.323
LYS964
4.906
THR972
2.899
SER973
4.737
LEU975
4.011
VAL976
3.086
VAL979
3.902
ILE982
4.064
PHE983
3.905
ILE986
3.491
ILE990
3.926
TRP993
3.966
HIS1046
2.742
GLY1048
4.081
ASN1049
3.484
TYR1051
4.343
LEU1052
4.604
LEU1055
4.739
PHE1107
4.965
THR1256
4.974
TYR1257
2.971
PHE1258
4.513
VAL1259
4.652
LEU1305
4.554
ILE1309
4.725
ARG1384
2.920
ALA1385
4.032
ILE1388
4.314
ALA1389
4.694
VAL1392
4.589
ILE1396
4.596
ILE1397
3.592
VAL1401
4.104
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Cryo-EM structures of a human-cockroach hybrid Nav channel in the presence and absence of the alpha-scorpion toxin AaH2. | ||||
| REF 2 | Structural basis of Alpha-scorpion toxin action on Na(v) channels. Science. 2019 Mar 22;363(6433):eaav8573. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.