Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T99818 Target Info
Target Name HUMAN sodium pump subunit alpha-1 (ATP1A1)
Synonyms Sodium/potassium-transporting ATPase alpha1; Sodium pump 1; Na+/K+ ATPase 1; ATP1A1
Gene Name ATP1A1
Biochemical Class Acid anhydrides hydrolase
UniProt ID
AT1A1_HUMAN
Ligand General Information  Top
Ligand Name Cholesterol hemisuccinate Ligand Info
Canonical SMILES CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
InChI 1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKey WLNARFZDISHUGS-MIXBDBMTSA-N
PubChem Compound ID 65082
Drug Binding Sites of Target  Top
PDB ID: 7E20      Cryo EM structure of a K+-bound Na+,K+-ATPase in the E2 state
Method Electron microscopy Resolution 2.70 Å Mutation No [1]
PDB Sequence
RDMDELKKEV
39
SMDDHKLSLD
49
ELHRKYGTDL
59
SRGLTSARAA
69
EILARDGPNA
79

LTPPPTTPEW
89
IKFCRQLFGG
99
FSMLLWIGAI
109
LCFLAYSIQA
119
ATEEEPQNDN
129

LYLGVVLSAV
139
VIITGCFSYY
149
QEAKSSKIME
159
SFKNMVPQQA
169
LVIRNGEKMS
179

INAEEVVVGD
189
LVEVKGGDRI
199
PADLRIISAN
209
GCKVDNSSLT
219
GESEPQTRSP
229

DFTNENPLET
239
RNIAFFSTNC
249
VEGTARGIVV
259
YTGDRTVMGR
269
IATLASGLEG
279

GQTPIAAEIE
289
HFIHIITGVA
299
VFLGVSFFIL
309
SLILEYTWLE
319
AVIFLIGIIV
329

ANVPEGLLAT
339
VTVCLTLTAK
349
RMARKNCLVK
359
NLEAVETLGS
369
TSTICSDKTG
379

TLTQNRMTVA
389
HMWFDNQIHE
399
ADTTENQSGV
409
SFDKTSATWL
419
ALSRIAGLCN
429

RAVFQANQEN
439
LPILKRAVAG
449
DASESALLKC
459
IELCCGSVKE
469
MRERYAKIVE
479

IPFNSTNKYQ
489
LSIHKNPNTS
499
EPQHLLVMKG
509
APERILDRCS
519
SILLHGKEQP
529

LDEELKDAFQ
539
NAYLELGGLG
549
ERVLGFCHLF
559
LPDEQFPEGF
569
QFDTDDVNFP
579

IDNLCFVGLI
589
SMIDPPRAAV
599
PDAVGKCRSA
609
GIKVIMVTGD
619
HPITAKAIAK
629

GVGIISEGNE
639
TVEDIAARLN
649
IPVSQVNPRD
659
AKACVVHGSD
669
LKDMTSEQLD
679

DILKYHTEIV
689
FARTSPQQKL
699
IIVEGCQRQG
709
AIVAVTGDGV
719
NDSPALKKAD
729

IGVAMGIAGS
739
DVSKQAADMI
749
LLDDNFASIV
759
TGVEEGRLIF
769
DNLKKSIAYT
779

LTSNIPEITP
789
FLIFIIANIP
799
LPLGTVTILC
809
IDLGTDMVPA
819
ISLAYEQAES
829

DIMKRQPRNP
839
KTDKLVNERL
849
ISMAYGQIGM
859
IQALGGFFTY
869
FVILAENGFL
879

PIHLLGLRVD
889
WDDRWINDVE
899
DSYGQQWTYE
909
QRKIVEFTCH
919
TAFFVSIVVV
929

QWADLVICKT
939
RRNSVFQQGM
949
KNKILIFGLF
959
EETALAAFLS
969
YCPGMGVALR
979

MYPLKPTWWF
989
CAFPYSLLIF
999
VYDEVRKLII
1009
RRRPGGWVEK
1019
ETYY
Residue
Distance (Å)
ILE784
4.850
THR788
3.884
ILE792
3.876
ILE798
4.788
MET859
2.272
ALA862
3.970
LEU863
3.401
PHE866
3.243
PHE867
3.592
PHE870
3.135
VAL871
4.500
GLU875
2.388
PRO880
3.823
ILE881
2.218
LEU884
3.885
TRP931
4.280
ALA932
4.948
VAL935
3.079
VAL944
3.488
PHE945
3.018
GLN946
4.135
GLN947
3.900
GLY948
3.558
MET949
2.748
LYS950
4.639
THR986
3.584
Residue
Distance (Å)
PHE989
3.805
CYS990
3.522
PHE992
3.742
PRO993
3.919
SER995
3.980
LEU996
4.418
PHE999
2.852
ILE784
3.663
ILE787
4.258
THR788
4.207
GLU847
3.318
ILE850
4.953
SER851
4.451
TYR854
4.112
GLY855
3.754
MET859
2.746
LEU863
4.624
ILE881
4.140
LEU884
3.918
TRP931
3.758
THR962
3.534
TYR970
3.920
PRO985
3.326
TRP988
3.641
PHE989
3.619
PHE992
3.292
PDB ID: 7E21      Cryo EM structure of a Na+-bound Na+,K+-ATPase in the E1 state with ATP-gamma-S
Method Electron microscopy Resolution 2.90 Å Mutation No [1]
PDB Sequence
SMDDHKLSLD
49
ELHRKYGTDL
59
SRGLTSARAA
69
EILARDGPNA
79
LTPPPTTPEW
89

IKFCRQLFGG
99
FSMLLWIGAI
109
LCFLAYSIQA
119
ATEEEPQNDN
129
LYLGVVLSAV
139

VIITGCFSYY
149
QEAKSSKIME
159
SFKNMVPQQA
169
LVIRNGEKMS
179
INAEEVVVGD
189

LVEVKGGDRI
199
PADLRIISAN
209
GCKVDNSSLT
219
GESEPQTRSP
229
DFTNENPLET
239

RNIAFFSTNC
249
VEGTARGIVV
259
YTGDRTVMGR
269
IAGQTPIAAE
287
IEHFIHIITG
297

VAVFLGVSFF
307
ILSLILEYTW
317
LEAVIFLIGI
327
IVANVPEGLL
337
ATVTVCLTLT
347

AKRMARKNCL
357
VKNLEAVETL
367
GSTSTICSDK
377
TGTLTQNRMT
387
VAHMWFDNQI
397

HEADTTENQS
407
GVSFDKTSAT
417
WLALSRIAGL
427
CNRAVFQANQ
437
ENLPILKRAV
447

AGDASESALL
457
KCIELCCGSV
467
KEMRERYAKI
477
VEIPFNSTNK
487
YQLSIHKNPN
497

TSEPQHLLVM
507
KGAPERILDR
517
CSSILLHGKE
527
QPLDEELKDA
537
FQNAYLELGG
547

LGERVLGFCH
557
LFLPDEQFPE
567
GFQFDTDDVN
577
FPIDNLCFVG
587
LISMIDPPRA
597

AVPDAVGKCR
607
SAGIKVIMVT
617
GDHPITAKAI
627
AKGVGIISEG
637
NETVEDIAAR
647

LNIPVSQVNP
657
RDAKACVVHG
667
SDLKDMTSEQ
677
LDDILKYHTE
687
IVFARTSPQQ
697

KLIIVEGCQR
707
QGAIVAVTGD
717
GVNDSPALKK
727
ADIGVAMGIA
737
GSDVSKQAAD
747

MILLDDNFAS
757
IVTGVEEGRL
767
IFDNLKKSIA
777
YTLTSNIPEI
787
TPFLIFIIAN
797

IPLPLGTVTI
807
LCIDLGTDMV
817
PAISLAYEQA
827
ESDIMKRQPR
837
NPKTDKLVNE
847

RLISMAYGQI
857
GMIQALGGFF
867
TYFVILAENG
877
FLPIHLLGLR
887
VDWDDRWIND
897

VEDSYGQQWT
907
YEQRKIVEFT
917
CHTAFFVSIV
927
VVQWADLVIC
937
KTRRNSVFQQ
947

GMKNKILIFG
957
LFEETALAAF
967
LSYCPGMGVA
977
LRMYPLKPTW
987
WFCAFPYSLL
997

IFVYDEVRKL
1007
IIRRRPGGWV
1017
EKETYY
Residue
Distance (Å)
THR788
4.537
ILE792
3.327
ILE795
3.745
ALA796
3.480
ILE798
4.584
MET859
4.324
ALA862
3.923
LEU863
3.742
PHE866
3.134
PHE867
4.135
PHE870
2.584
VAL871
3.950
GLU875
2.230
PRO880
3.444
ILE881
2.773
LEU884
3.192
GLY885
3.877
ALA932
4.076
VAL935
3.793
VAL944
2.504
PHE945
3.456
GLN946
4.774
GLN947
3.945
GLY948
3.437
MET949
3.885
Residue
Distance (Å)
LYS950
2.637
THR986
3.000
TRP987
4.912
PHE989
3.236
CYS990
3.376
PHE992
4.779
PRO993
3.723
SER995
3.769
LEU996
3.562
PHE999
2.423
LEU863
4.719
ILE881
3.940
LEU884
4.689
TRP931
2.480
LEU958
4.827
PHE959
4.427
THR962
3.293
TYR970
3.509
LEU983
4.765
LYS984
4.601
PRO985
3.294
TRP988
3.473
PHE989
4.315
PHE992
4.585
PDB ID: 7E1Z      Cryo EM structure of a Na+-bound Na+,K+-ATPase in the E1 state
Method Electron microscopy Resolution 3.20 Å Mutation No [1]
PDB Sequence
SMDDHKLSLD
49
ELHRKYGTDL
59
SRGLTSARAA
69
EILARDGPNA
79
LTPPPTTPEW
89

IKFCRQLFGG
99
FSMLLWIGAI
109
LCFLAYSIQA
119
ATEEEPQNDN
129
LYLGVVLSAV
139

VIITGCFSYY
149
QEAKSSKIME
159
SFKNMVPQQA
169
LVIRNGEKMS
179
INAEEVVVGD
189

LVEVKGGDRI
199
PADLRIISAN
209
GCKVDNSSLT
219
GESEPQTRSP
229
DFTNENPLET
239

RNIAFFSTNC
249
VEGTARGIVV
259
YTGDRTVMGR
269
IAGQTPIAAE
287
IEHFIHIITG
297

VAVFLGVSFF
307
ILSLILEYTW
317
LEAVIFLIGI
327
IVANVPEGLL
337
ATVTVCLTLT
347

AKRMARKNCL
357
VKNLEAVETL
367
GSTSTICSDK
377
TGTLTQNRMT
387
VAHMWFDNQI
397

HEADTTENQS
407
GVSFDKTSAT
417
WLALSRIAGL
427
CNRAVFQANQ
437
ENLPILKRAV
447

AGDASESALL
457
KCIELCCGSV
467
KEMRERYAKI
477
VEIPFNSTNK
487
YQLSIHKNPN
497

TSEPQHLLVM
507
KGAPERILDR
517
CSSILLHGKE
527
QPLDEELKDA
537
FQNAYLELGG
547

LGERVLGFCH
557
LFLPDEQFPE
567
GFQFDTDDVN
577
FPIDNLCFVG
587
LISMIDPPRA
597

AVPDAVGKCR
607
SAGIKVIMVT
617
GDHPITAKAI
627
AKGVGIISEG
637
NETVEDIAAR
647

LNIPVSQVNP
657
RDAKACVVHG
667
SDLKDMTSEQ
677
LDDILKYHTE
687
IVFARTSPQQ
697

KLIIVEGCQR
707
QGAIVAVTGD
717
GVNDSPALKK
727
ADIGVAMGIA
737
GSDVSKQAAD
747

MILLDDNFAS
757
IVTGVEEGRL
767
IFDNLKKSIA
777
YTLTSNIPEI
787
TPFLIFIIAN
797

IPLPLGTVTI
807
LCIDLGTDMV
817
PAISLAYEQA
827
ESDIMKRQPR
837
NPKTDKLVNE
847

RLISMAYGQI
857
GMIQALGGFF
867
TYFVILAENG
877
FLPIHLLGLR
887
VDWDDRWIND
897

VEDSYGQQWT
907
YEQRKIVEFT
917
CHTAFFVSIV
927
VVQWADLVIC
937
KTRRNSVFQQ
947

GMKNKILIFG
957
LFEETALAAF
967
LSYCPGMGVA
977
LRMYPLKPTW
987
WFCAFPYSLL
997

IFVYDEVRKL
1007
IIRRRPGGWV
1017
EKETYY
Residue
Distance (Å)
ALA138
4.405
ILE141
3.764
ILE142
3.160
CYS145
3.110
PHE146
3.223
TYR149
3.599
GLN150
3.474
LYS153
4.614
THR788
4.129
ILE792
2.852
ALA796
4.796
MET816
4.384
VAL817
4.497
TYR824
4.378
MET859
4.850
ALA862
4.738
LEU863
2.669
PHE866
4.155
PHE870
2.298
PRO880
3.613
ILE881
2.741
LEU884
3.821
VAL928
4.306
TRP931
3.457
ALA932
4.056
VAL935
4.079
SER943
3.834
VAL944
3.192
PHE945
3.394
GLN946
3.229
Residue
Distance (Å)
GLN947
4.062
GLY948
3.748
MET949
2.885
ILE953
4.315
PHE956
3.982
PHE992
4.951
SER995
2.890
LEU996
4.260
PHE999
3.544
VAL1000
4.139
GLU1003
2.995
VAL1004
3.978
LEU1007
3.683
ARG1010
2.833
ARG1011
3.814
LEU863
4.230
ILE881
4.471
LEU884
3.975
TRP931
2.623
VAL935
4.140
MET949
4.755
LEU958
4.118
PHE959
3.207
THR962
3.442
TYR970
3.783
PRO985
3.786
TRP988
3.785
PHE989
4.607
PHE992
4.700
References  Top
REF 1 Cryo-EM structures of recombinant human sodium-potassium pump determined in three different states. Nat Commun. 2022 Jul 8;13(1):3957.

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