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 Dabrafenib Ligand Info
Canonical SMILES CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F
InChI 1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
InChIKey BFSMGDJOXZAERB-UHFFFAOYSA-N
PubChem Compound ID 44462760
Drug Binding Sites of Target  Top
PDB ID: 6HJ2      Crystal structure of hPXR in complex with dabrafenib
Method X-ray diffraction Resolution 2.28 Å Mutation No [1]
PDB Sequence
VQGLTEEQRM
149
MIRELMDAQM
159
KTFDTTFSHF
169
KNFRLPGVAA
197
KWSQVRKDLC
207

SLKVSLQLRG
217
EDGSVWNYKP
227
PADSGGKEIF
237
SLLPHMADMS
247
TYMFKGIISF
257

AKVISYFRDL
267
PIEDQISLLK
277
GAAFELCQLR
287
FNTVFNAETG
297
TWECGRLSYC
307

LEDTFQQLLL
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)
LEU206
4.854
LEU209
4.122
VAL211
4.386
MET243
3.527
ALA244
4.968
MET246
4.698
SER247
2.531
PHE251
3.596
PHE281
3.130
CYS284
3.698
GLN285
3.125
PHE288
3.734
Residue
Distance (Å)
TRP299
3.454
TYR306
3.767
MET323
3.882
HIS407
3.187
THR408
4.410
ARG410
4.887
LEU411
3.419
ILE414
4.545
PHE420
3.996
MET425
3.230
PHE429
3.435
PDB ID: 7RIV      human PXR LBD bound to GSK001
Method X-ray diffraction Resolution 2.20 Å Mutation No [2]
PDB Sequence
GLTEEQRMMI
151
RELMDAQMKT
161
FDTTFSHFKN
171
FRLPGAAKWS
200
QVRKDLCSLK
210

VSLQLRGEDG
220
SVWNYKPPAD
230
SKEIFSLLPH
242
MADMSTYMFK
252
GIISFAKVIS
262

YFRDLPIEDQ
272
ISLLKGAAFE
282
LCQLRFNTVF
292
NAETGTWECG
302
RLSYCLEDGG
314

FQQLLLEPML
324
KFHYMLKKLQ
334
LHEEEYVLMQ
344
AISLFSPDRP
354
GVLQHRVVDQ
364

LQEQFAITLK
374
SYIECNRPQP
384
AHRFLFLKIM
394
AMLTELRSIN
404
AQHTQRLLRI
414

QDIHPFATPL
424
MQELFGITGS
434
Residue
Distance (Å)
LEU209
4.728
VAL211
4.514
MET243
3.422
MET246
4.954
SER247
2.481
PHE251
3.775
PHE281
3.313
CYS284
3.432
GLN285
2.756
PHE288
3.657
TRP299
3.370
Residue
Distance (Å)
TYR306
3.761
MET323
3.773
HIS407
2.576
THR408
4.645
ARG410
4.818
LEU411
3.292
ILE414
4.920
PHE420
4.042
MET425
3.135
PHE429
3.434
References  Top
REF 1 Crystal structure of hPXR in complex with dabrafenib
REF 2 Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. ACS Med Chem Lett. 2021 Aug 10;12(9):1396-1404.

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