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 alpha-Chlordane Ligand Info
Canonical SMILES C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
InChI 1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8-,9+/m0/s1
InChIKey BIWJNBZANLAXMG-KMMBHOGFSA-N
PubChem Compound ID 1550472
Drug Binding Sites of Target  Top
PDB ID: 7AXI      Crystal structure of the hPXR-LBD in complex with estradiol and cis-chlordane
Method X-ray diffraction Resolution 2.15 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

EDFQQLLLEP
322
MLKFHYMLKK
332
LQLHEEEYVL
342
MQAISLFSPD
352
RPGVLQHRVV
362

DQLQEQFAIT
372
LKSYIECNRP
382
QPAHRFLFLK
392
IMAMLTELRS
402
INAQHTQRLL
412

RIQDIHPFAT
422
PLMQELFGIT
432
GS
Residue
Distance (Å)
LEU209
3.721
VAL211
4.318
MET243
3.032
MET246
3.908
SER247
3.745
MET250
4.375
PHE281
4.633
CYS284
3.423
Residue
Distance (Å)
GLN285
2.498
PHE288
3.079
TRP299
3.971
TYR306
3.565
MET323
3.243
HIS327
4.911
HIS407
4.275
PDB ID: 7AX9      Crystal structure of the hPXR-LBD in complex with cis-chlordane
Method X-ray diffraction Resolution 2.25 Å Mutation No [1]
PDB Sequence
GLTEEQRMMI
151
RELMDAQMKT
161
FDTTFSHFKN
171
FRLPGVAAKW
199
SQVRKDLCSL
209

KVSLQLRGED
219
GSVWNYKPPA
229
DSGGKEIFSL
239
LPHMADMSTY
249
MFKGIISFAK
259

VISYFRDLPI
269
EDQISLLKGA
279
AFELCQLRFN
289
TVFNAETGTW
299
ECGRLSYCLE
309

DTGGFQQLLL
320
EPMLKFHYML
330
KKLQLHEEEY
340
VLMQAISLFS
350
PDRPGVLQHR
360

VVDQLQEQFA
370
ITLKSYIECN
380
RPQPAHRFLF
390
LKIMAMLTEL
400
RSINAQHTQR
410

LLRIQDIHPF
420
ATPLMQELFG
430
ITGS
Residue
Distance (Å)
LEU209
3.651
VAL211
4.057
MET243
3.181
MET246
3.424
SER247
3.164
PHE281
4.594
CYS284
4.760
Residue
Distance (Å)
GLN285
3.144
PHE288
3.382
TRP299
3.167
TYR306
4.054
MET323
3.296
HIS327
3.906
References  Top
REF 1 Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures. Proc Natl Acad Sci U S A. 2021 Jan 5;118(1):e2020551118.

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