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 T82702 Target Info
Target Name Pregnane X receptor (NR1I2)
Synonyms Steroid and xenobiotic receptor; SXR; PXR; Orphan nuclear receptor PXR; Orphan nuclear receptor PAR1; Nuclear receptor subfamily 1 group I member 2
Target Type Literature-reported Target
Gene Name NR1I2
Biochemical Class Nuclear hormone receptor
UniProt ID
NR1I2_HUMAN
Ligand General Information  Top
Ligand Name Ethinyl estradiol Ligand Info
Canonical SMILES CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O
InChI 1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
InChIKey BFPYWIDHMRZLRN-SLHNCBLASA-N
PubChem Compound ID 5991
Drug Binding Sites of Target  Top
PDB ID: 4X1F      Crystal structure of the hPXR-LBD in complex with the synthetic estrogen 17alpha-ethinylestradiol
Method X-ray diffraction Resolution 2.00 Å Mutation No [1]
PDB Sequence
GLTEEQRMMI
151
RELMDAQMKT
161
FDTTFSHFKN
171
FRLPGVEAAK
198
WSQVRKDLCS
208

LKVSLQLRGE
218
DGSVWNYKPP
228
ADSGGKEIFS
238
LLPHMADMST
248
YMFKGIISFA
258

KVISYFRDLP
268
IEDQISLLKG
278
AAFELCQLRF
288
NTVFNAETGT
298
WECGRLSYCL
308

EDQQLLLEPM
323
LKFHYMLKKL
333
QLHEEEYVLM
343
QAISLFSPDR
353
PGVLQHRVVD
363

QLQEQFAITL
373
KSYIECNRPQ
383
PAHRFLFLKI
393
MAMLTELRSI
403
NAQHTQRLLR
413

IQDIHPFATP
423
LMQELFGITG
433
S
Residue
Distance (Å)
VAL202
4.926
ASP205
3.024
LEU206
3.549
SER208
3.830
LEU209
4.267
LEU240
3.640
MET243
3.525
ALA244
4.769
SER247
3.157
Residue
Distance (Å)
PHE251
3.381
PHE281
4.107
HIS407
3.636
ARG410
2.886
LEU411
3.934
ILE414
3.339
PHE420
4.179
MET425
3.686
PHE429
3.912
PDB ID: 4X1G      Crystal structure of the hPXR-LBD in complex with the synthetic estrogen 17alpha-ethinylestradiol and the pesticide trans-nonachlor
Method X-ray diffraction Resolution 2.25 Å Mutation No [1]
PDB Sequence
GLTEEQRMMI
151
RELMDAQMKT
161
FDTTFSHFKN
171
FRLPGVSREE
195
AAKWSQVRKD
205

LCSLKVSLQL
215
RGEDGSVWNY
225
KPPADSGGKE
235
IFSLLPHMAD
245
MSTYMFKGII
255

SFAKVISYFR
265
DLPIEDQISL
275
LKGAAFELCQ
285
LRFNTVFNAE
295
TGTWECGRLS
305

YCLEDTAGGF
315
QQLLLEPMLK
325
FHYMLKKLQL
335
HEEEYVLMQA
345
ISLFSPDRPG
355

VLQHRVVDQL
365
QEQFAITLKS
375
YIECNRPQPA
385
HRFLFLKIMA
395
MLTELRSINA
405

QHTQRLLRIQ
415
DIHPFATPLM
425
QELFGITGS
Residue
Distance (Å)
VAL202
4.691
ASP205
3.154
LEU206
3.527
SER208
3.926
LEU209
4.302
LEU240
3.524
MET243
3.746
ALA244
4.650
SER247
3.091
Residue
Distance (Å)
PHE251
3.549
PHE281
4.352
HIS407
3.514
ARG410
2.598
LEU411
3.914
ILE414
3.272
PHE420
4.393
MET425
3.590
PHE429
4.059
References  Top
REF 1 Synergistic activation of human pregnane X receptor by binary cocktails of pharmaceutical and environmental compounds. Nat Commun. 2015 Sep 3;6:8089.

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