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 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 (14beta,17alpha)-21-(4-Aminophenyl)-19-Norpregna-1(10),2,4-Trien-20-Yne-3,17-Diol Ligand Info
Canonical SMILES CC12CCC3C(C1CCC2(C#CC4=CC=C(C=C4)N)O)CCC5=C3C=CC(=C5)O
InChI 1S/C26H29NO2/c1-25-13-11-22-21-9-7-20(28)16-18(21)4-8-23(22)24(25)12-15-26(25,29)14-10-17-2-5-19(27)6-3-17/h2-3,5-7,9,16,22-24,28-29H,4,8,11-13,15,27H2,1H3/t22-,23-,24+,25+,26+/m1/s1
InChIKey FQPSDHHNLDJLLV-JMTTVTNBSA-N
PubChem Compound ID 15887827
Drug Binding Sites of Target  Top
PDB ID: 5TLU      Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the PEG-linked Dimeric Estrogen, EE2-(eg)6-EE2-amine
Method X-ray diffraction Resolution 2.22 Å Mutation Yes [1]
PDB Sequence
SLALSLTADQ
314
MVSALLDAEP
324
PILYSEYPFS
338
EASMMGLLTN
348
LADRELVHMI
358

NWAKRVPGFV
368
DLTLHDQVHL
378
LECAWLEILM
388
IGLVWRSMEH
398
PGKLLFAPNL
408

LLDRNQGKCV
418
EGMVEIFDML
428
LATSSRFRMM
438
NLQGEEFVCL
448
KSIILLNSGV
458

YTKDHIHRVL
479
DKITDTLIHL
489
MAKAGLTLQQ
499
QHQRLAQLLL
509
ILSHIRHMSN
519

KGMEHLYSMK
529
CKNVVPLSDL
539
LLEMLDAHR
Residue
Distance (Å)
MET343
3.151
LEU346
3.859
THR347
4.663
LEU349
4.256
ALA350
3.900
GLU353
2.631
LEU384
4.084
LEU387
3.704
MET388
3.885
Residue
Distance (Å)
LEU391
3.905
ARG394
2.912
PHE404
4.013
MET421
3.410
ILE424
4.551
LEU428
4.468
GLY521
3.600
HIS524
3.089
LEU525
3.476
PDB ID: 5TLO      Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with a Squaric Acid-linked Dimeric Estrogen
Method X-ray diffraction Resolution 2.28 Å Mutation Yes [1]
PDB Sequence
LALSLTADQM
315
VSALLDAEPP
325
ILYSEYDRPF
337
SEASMMGLLT
347
NLADRELVHM
357

INWAKRVPGF
367
VDLTLHDQVH
377
LLECAWLEIL
387
MIGLVWRSME
397
HPGKLLFAPN
407

LLLDRNEGMV
422
EIFDMLLATS
432
SRFRMMNLQG
442
EEFVCLKSII
452
LLNSGVYTFK
467

SLEEKDHIHR
477
VLDKITDTLI
487
HLMAKAGLTL
497
QQQHQRLAQL
507
LLILSHIRHM
517

SNKGMEHLYS
527
MKNVVPLSDL
539
LLEMLDAHR
Residue
Distance (Å)
MET343
3.300
LEU346
3.704
THR347
4.546
LEU349
3.966
ALA350
3.825
GLU353
2.391
LEU384
4.104
LEU387
3.473
MET388
3.819
LEU391
3.715
Residue
Distance (Å)
ARG394
2.865
PHE404
4.171
MET421
3.361
ILE424
4.033
LEU428
4.229
GLY521
4.058
HIS524
4.429
LEU525
4.454
MET528
3.205
References  Top
REF 1 Systems Structural Biology Analysis of Ligand Effects on ERAlpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol. 2017 Jan 19;24(1):35-45.

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