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 T89534 Target Info
Target Name Estrogen receptor (ESR)
Synonyms Nuclear receptor subfamily 3 group A member 1; NR3A1; Estradiol receptor; ESR; ER-alpha; ER
Target Type Successful Target
Gene Name ESR1
Biochemical Class Nuclear hormone receptor
UniProt ID
ESR1_HUMAN
Ligand General Information  Top
Ligand Name Lasofoxifene Ligand Info
Canonical SMILES C1CCN(C1)CCOC2=CC=C(C=C2)C3C(CCC4=C3C=CC(=C4)O)C5=CC=CC=C5
InChI 1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1
InChIKey GXESHMAMLJKROZ-IAPPQJPRSA-N
PubChem Compound ID 216416
Drug Binding Sites of Target  Top
PDB ID: 6VGH      Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant In Complex with Lasofoxifene
Method X-ray diffraction Resolution 2.10 Å Mutation Yes [1]
PDB Sequence
ALSLTADQMV
316
SALLDAEPPI
326
LYSEYDPTRS
341
MMGLLTNLAD
351
RELVHMINWA
361

KRVPGFVDLT
371
LHDQVHLLES
381
AWLEILMIGL
391
VWRSMEHPGK
401
LLFAPNLLLD
411

RNQGKSGMVE
423
IFDMLLATSS
433
RFRMMNLQGE
443
EFVCLKSIIL
453
LNSGVYTFTL
466

KSLEEKDHIH
476
RVLDKITDTL
486
IHLMAKAGLT
496
LQQQHQRLAQ
506
LLLILSHIRH
516

MSNKGMEHLY
526
NVVPLSDLLL
541
EMLDAHRLH
Residue
Distance (Å)
MET343
3.615
LEU346
3.468
THR347
3.790
LEU349
4.019
ALA350
3.650
ASP351
2.705
GLU353
2.741
LEU354
3.896
TRP383
3.507
LEU384
3.806
LEU387
3.675
Residue
Distance (Å)
MET388
4.105
LEU391
3.656
ARG394
3.098
PHE404
3.819
MET421
3.252
ILE424
3.707
LEU428
4.301
GLY521
3.822
HIS524
4.532
LEU525
3.372
LEU536
3.760
PDB ID: 2OUZ      Crystal Structure of Estrogen Receptor alpha-lasofoxifene complex
Method X-ray diffraction Resolution 2.00 Å Mutation No [2]
PDB Sequence
LALSLTADQM
315
VSALLDAEPP
325
ILYSEYDPTR
335
PFSEASMMGL
345
LTNLADRELV
355

HMINWAKRVP
365
GFVDLTLHDQ
375
VHLLECAWLE
385
ILMIGLVWRS
395
MEHPGKLLFA
405

PNLLLDRNQG
415
KCVEGMVEIF
425
DMLLATSSRF
435
RMMNLQGEEF
445
VCLKSIILLN
455

SGVYTFLSST
465
LKSLEEKDHI
475
HRVLDKITDT
485
LIHLMAKAGL
495
TLQQQHQRLA
505

QLLLILSHIR
515
HMSNKGMEHL
525
YSMKCKNVVP
535
LYDLLLEMLD
545
AHRLHA
Residue
Distance (Å)
MET343
3.745
LEU346
3.640
THR347
3.774
LEU349
4.168
ALA350
3.471
ASP351
2.686
GLU353
2.469
LEU354
3.749
TRP383
3.362
LEU384
3.830
LEU387
3.739
MET388
3.945
Residue
Distance (Å)
LEU391
3.693
ARG394
2.979
PHE404
3.976
MET421
3.268
ILE424
3.951
LEU428
4.569
GLY521
3.847
HIS524
3.849
LEU525
3.665
MET528
4.954
LEU536
4.200
LEU539
4.739
PDB ID: 6VJD      Estrogen Receptor Alpha Ligand Binding Domain in Complex with Lasofoxifene
Method X-ray diffraction Resolution 1.80 Å Mutation Yes [3]
PDB Sequence
ALSLTADQMV
316
SALLDAEPPI
326
LYSEYDPTRS
341
MMGLLTNLAD
351
RELVHMINWA
361

KRVPGFVDLT
371
LHDQVHLLES
381
AWLEILMIGL
391
VWRSMEHPGK
401
LLFAPNLLLD
411

RNQGKSVMVE
423
IFDMLLATSS
433
RFRMMNLQGE
443
EFVCLKSIIL
453
LNSGVYTFLS
463

STLKSLEEKD
473
HIHRVLDKIT
483
DTLIHLMAKA
493
GLTLQQQHQR
503
LAQLLLILSH
513

IRHMSNKGME
523
HLYSMKSKNV
533
VPSYDLLLEM
543
LDAHR
Residue
Distance (Å)
MET343
3.635
LEU346
3.560
THR347
3.760
LEU349
4.027
ALA350
3.565
ASP351
2.681
GLU353
2.504
LEU354
4.041
TRP383
3.542
LEU384
3.784
LEU387
3.683
MET388
3.901
LEU391
3.841
Residue
Distance (Å)
ARG394
3.089
PHE404
3.916
MET421
4.237
ILE424
3.770
LEU428
4.498
GLY521
3.857
HIS524
3.682
LEU525
3.516
ASN532
3.488
VAL533
3.029
VAL534
4.567
PRO535
3.848
References  Top
REF 1 Ligand Binding Domain
REF 2 The 2.0 A crystal structure of the ERalpha ligand-binding domain complexed with lasofoxifene. Protein Sci. 2007 May;16(5):897-905.
REF 3 Estrogen Receptor Alpha

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