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 (8~{r},9~{s},13~{s},14~{s},17~{s})-13-Methyl-17-Phenylazanyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[a]phenanthren-3-Ol Ligand Info
Canonical SMILES CC12CCC3C(C1CCC2NC4=CC=CC=C4)CCC5=C3C=CC(=C5)O
InChI 1S/C24H29NO/c1-24-14-13-20-19-10-8-18(26)15-16(19)7-9-21(20)22(24)11-12-23(24)25-17-5-3-2-4-6-17/h2-6,8,10,15,20-23,25-26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,24+/m1/s1
InChIKey KXSGDIXLRIAMPQ-DJCPXJLLSA-N
PubChem Compound ID 123133765
Drug Binding Sites of Target  Top
PDB ID: 5U2B      Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the phenylamino-substituted estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(phenylamino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol, without a coactivator peptide
Method X-ray diffraction Resolution 2.22 Å Mutation Yes [1]
PDB Sequence
KRSKKNSLAL
308
SLTADQMVSA
318
LLDAEPPILY
328
SEYDPPFSEA
340
SMMGLLTNLA
350

DRELVHMINW
360
AKRVPGFVDL
370
TLHDQVHLLE
380
CAWLEILMIG
390
LVWRSMEHPG
400

KLLFAPNLLL
410
DRNQGKCVEG
420
MVEIFDMLLA
430
TSSRFRMMNL
440
QGEEFVCLKS
450

IILLNSGVYT
460
FSSTLKSLEE
471
KDHIHRVLDK
481
ITDTLIHLMA
491
KAGLTLQQQH
501

QRLAQLLLIL
511
SHIRHMSNKG
521
MEHLYSMKCL
536
SDLLLEMLDA
546
HR
Residue
Distance (Å)
MET342
4.989
MET343
3.530
LEU346
3.857
THR347
3.740
LEU349
4.145
ALA350
3.735
GLU353
2.181
LEU384
4.358
LEU387
3.232
MET388
3.746
LEU391
3.665
Residue
Distance (Å)
ARG394
3.151
PHE404
4.063
VAL418
4.615
MET421
3.560
ILE424
4.042
LEU428
4.018
GLY521
4.369
HIS524
3.545
LEU525
3.441
MET528
3.508
PDB ID: 5TLD      Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the phenylamino-substituted estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(phenylamino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol
Method X-ray diffraction Resolution 2.38 Å Mutation Yes [2]
PDB Sequence
SLALSLTADQ
314
MVSALLDAEP
324
PILYSEYRPF
337
SEASMMGLLT
347
NLADRELVHM
357

INWAKRVPGF
367
VDLTLHDQVH
377
LLECAWLEIL
387
MIGLVWRSME
397
HPGKLLFAPN
407

LLLDRNQGKC
417
VEGMVEIFDM
427
LLATSSRFRM
437
MNLQGEEFVC
447
LKSIILLNSG
457

VYTKDHIHRV
478
LDKITDTLIH
488
LMAKAGLTLQ
498
QQHQRLAQLL
508
LILSHIRHMS
518

NKGMEHLYSM
528
KCKNVVPLSD
538
LLLEMLDAHR
548
Residue
Distance (Å)
MET343
3.503
LEU346
3.786
LEU349
4.094
ALA350
3.744
GLU353
2.373
LEU384
4.019
LEU387
3.493
MET388
3.781
LEU391
3.770
ARG394
3.192
PHE404
3.953
Residue
Distance (Å)
VAL418
4.194
GLU419
3.350
GLY420
4.211
MET421
3.636
ILE424
3.973
LEU428
4.331
GLY521
4.067
HIS524
3.217
LEU525
3.758
MET528
3.715
References  Top
REF 1 Structural and Molecular Mechanisms of Cytokine-Mediated Endocrine Resistance in Human Breast Cancer Cells. Mol Cell. 2017 Mar 16;65(6):1122-1135.e5.
REF 2 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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