Target Binding Site Detail

Content Navigation (  All   None )                                      
Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T02506 Target Info
Target Name HUMAN estrogen receptor (ESR1)
Synonyms Nuclear receptor subfamily 3 group A member 1; NR3A1; Estradiol receptor; ESR; ER-alpha; ER
Gene Name ESR1
Biochemical Class Nuclear hormone receptor
UniProt ID
ESR1_HUMAN
Ligand General Information  Top
Ligand Name (5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol Ligand Info
Canonical SMILES CC1CCN(C1)CCOC2=CC=C(C=C2)C3C(CCC4=C3C=CC(=C4)O)C5=CC=CC=C5
InChI 1S/C29H33NO2/c1-21-15-16-30(20-21)17-18-32-26-11-7-23(8-12-26)29-27(22-5-3-2-4-6-22)13-9-24-19-25(31)10-14-28(24)29/h2-8,10-12,14,19,21,27,29,31H,9,13,15-18,20H2,1H3/t21-,27+,29-/m0/s1
InChIKey JAVIIUAYGNOEAR-PEXXQYNDSA-N
PubChem Compound ID 145865316
Drug Binding Sites of Target  Top
PDB ID: 7UJF      Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Methylated Lasofoxifene Derivative with Selective Estrogen Receptor Degrader Properties
Method X-ray diffraction Resolution 1.70 Å Mutation No [1]
PDB Sequence
ALSLTADQMV
316
SALLDAEPPI
326
LYSEYDPTRP
336
SMMGLLTNLA
350
DRELVHMINW
360

AKRVPGFVDL
370
TLHDQVHLLE
380
SAWLEILMIG
390
LVWRSMEHPG
400
KLLFAPNLLL
410

DRNQGKEGMV
422
EIFDMLLATS
432
SRFRMMNLQG
442
EEFVCLKSII
452
LLNSGVYTFT
465

LKSLEEKDHI
475
HRVLDKITDT
485
LIHLMAKAGL
495
TLQQQHQRLA
505
QLLLILSHIR
515

HMSNKGMEHL
525
YSMKSKNVVP
535
SYDLLLEMLD
545
AHRLH
Residue
Distance (Å)
MET343
3.825
LEU346
3.528
THR347
3.787
LEU349
4.094
ALA350
3.613
ASP351
2.849
GLU353
2.544
LEU354
3.547
TRP383
3.524
LEU384
3.810
LEU387
3.634
MET388
3.801
LEU391
3.796
Residue
Distance (Å)
ARG394
3.061
PHE404
3.834
MET421
4.301
ILE424
3.535
PHE425
4.989
LEU428
4.437
GLY521
3.913
HIS524
3.807
LEU525
3.326
ASN532
3.370
VAL533
3.159
VAL534
4.419
PRO535
3.487
PDB ID: 7UJW      Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with a Methylated Lasofoxifene Derivative that Possesses Selective Estrogen Receptor Degrader Activities
Method X-ray diffraction Resolution 2.60 Å Mutation Yes [1]
PDB Sequence
LALSLTADQM
315
VSALLDAEPP
325
ILYSEASMMG
344
LLTNLADREL
354
VHMINWAKRV
364

PGFVDLTLHD
374
QVHLLESAWL
384
EILMIGLVWR
394
SMEHPGKLLF
404
APNLLLDRNQ
414

GKEGMVEIFD
426
MLLATSSRFR
436
MMNLQGEEFV
446
CLKSIILLNS
456
GVYEEKDHIH
476

RVLDKITDTL
486
IHLMAKAGLT
496
LQQQHQRLAQ
506
LLLILSHIRH
516
MSNKGMEHLY
526

SMLSDLLLEM
543
LD
Residue
Distance (Å)
MET343
4.375
LEU346
3.632
THR347
3.894
LEU349
4.234
ALA350
3.881
ASP351
3.165
GLU353
2.384
LEU354
3.793
TRP383
3.479
LEU384
3.806
LEU387
3.663
Residue
Distance (Å)
MET388
3.820
LEU391
3.935
ARG394
2.967
PHE404
3.762
MET421
3.183
ILE424
4.471
LEU428
4.780
GLY521
3.772
HIS524
3.255
LEU525
3.617
LEU536
3.927
References  Top
REF 1 Stereospecific lasofoxifene derivatives reveal the interplay between estrogen receptor alpha stability and antagonistic activity in ESR1 mutant breast cancer cells. Elife. 2022 May 16;11:e72512.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.