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 SR12813 Ligand Info
Canonical SMILES CCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC
InChI 1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3
InChIKey YQLJDECYQDRSBI-UHFFFAOYSA-N
PubChem Compound ID 446313
Drug Binding Sites of Target  Top
PDB ID: 1NRL      Crystal Structure of the human PXR-LBD in complex with an SRC-1 coactivator peptide and SR12813
Method X-ray diffraction Resolution 2.00 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
QELFGITG
Residue
Distance (Å)
LEU209
3.840
VAL211
4.678
LEU240
4.283
MET243
3.198
ALA244
3.241
MET246
3.734
SER247
2.875
PHE251
3.428
PHE281
3.770
GLN285
3.186
PHE288
3.836
TRP299
3.686
Residue
Distance (Å)
TYR306
3.479
MET323
3.622
LEU324
4.342
HIS327
4.033
HIS407
3.172
THR408
4.395
ARG410
4.607
LEU411
3.301
PHE420
4.028
MET425
4.117
PHE429
3.238
PDB ID: 1ILH      Crystal Structure of Human Pregnane X Receptor Ligand Binding Domain Bound to SR12813
Method X-ray diffraction Resolution 2.76 Å Mutation No [2]
PDB Sequence
GLTEEQRMMI
151
RELMDAQMKT
161
FDTTFSHFKN
171
FRLPGVKWSQ
201
VRKDLCSLKV
211

SLQLRGEDGS
221
VWNYKPPADS
231
GGKEIFSLLP
241
HMADMSTYMF
251
KGIISFAKVI
261

SYFRDLPIED
271
QISLLKGAAF
281
ELCQLRFNTV
291
FNAETGTWEC
301
GRLSYCLEDT
311

AGGFQQLLLE
321
PMLKFHYMLK
331
KLQLHEEEYV
341
LMQAISLFSP
351
DRPGVLQHRV
361

VDQLQEQFAI
371
TLKSYIECNR
381
PQPAHRFLFL
391
KIMAMLTELR
401
SINAQHTQRL
411

LRIQDIHPFA
421
TPLMQELFGI
431
Residue
Distance (Å)
SER208
3.413
LEU209
4.659
VAL211
3.354
LEU240
4.677
MET243
2.874
MET246
3.625
SER247
3.042
PHE251
3.252
PHE281
2.984
CYS284
2.974
GLN285
3.324
Residue
Distance (Å)
PHE288
3.058
TRP299
2.910
TYR306
4.192
LEU324
4.192
HIS327
4.206
HIS407
4.815
LEU411
3.939
PHE420
4.235
MET425
4.137
PHE429
4.867
References  Top
REF 1 Coactivator binding promotes the specific interaction between ligand and the pregnane X receptor. J Mol Biol. 2003 Aug 22;331(4):815-28.
REF 2 The human nuclear xenobiotic receptor PXR: structural determinants of directed promiscuity. Science. 2001 Jun 22;292(5525):2329-33.

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