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 N-{(2r)-1-[(4s)-4-(4-Chlorophenyl)-4-Hydroxy-3,3-Dimethylpiperidin-1-Yl]-3-Methyl-1-Oxobutan-2-Yl}-2-Cyclopropylacetamide Ligand Info
Canonical SMILES CC(C)C(C(=O)N1CCC(C(C1)(C)C)(C2=CC=C(C=C2)Cl)O)NC(=O)CC3CC3
InChI 1S/C23H33ClN2O3/c1-15(2)20(25-19(27)13-16-5-6-16)21(28)26-12-11-23(29,22(3,4)14-26)17-7-9-18(24)10-8-17/h7-10,15-16,20,29H,5-6,11-14H2,1-4H3,(H,25,27)/t20-,23+/m1/s1
InChIKey CZEQXLMAKRKHJC-OFNKIYASSA-N
PubChem Compound ID 57889327
Drug Binding Sites of Target  Top
PDB ID: 4XHD      STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN WITH COMPOUND-1
Method X-ray diffraction Resolution 2.40 Å Mutation No [1]
PDB Sequence
GLTEEQRMMI
151
RELMDAQMKT
161
FDTTFSHFKN
171
FRLPGVLAKW
199
SQVRKDLCSL
209

KVSLQLRGED
219
GSVWNYKPPA
229
DSGGKEIFSL
239
LPHMADMSTY
249
MFKGIISFAK
259

VISYFRDLPI
269
EDQISLLKGA
279
AFELCQLRFN
289
TVFNAETGTW
299
ECGRLSYCLE
309

GFQQLLLEPM
323
LKFHYMLKKL
333
QLHEEEYVLM
343
QAISLFSPDR
353
PGVLQHRVVD
363

QLQEQFAITL
373
KSYIECNRPQ
383
PAHRFLFLKI
393
MAMLTELRSI
403
NAQHTQRLLR
413

IQDIHPFATP
423
LMQELFGI
Residue
Distance (Å)
LEU206
3.858
LEU209
3.821
VAL211
3.499
LEU240
3.735
MET243
3.458
ALA244
3.943
MET246
4.851
SER247
4.067
PHE281
4.319
GLN285
3.138
PHE288
3.480
TRP299
3.613
Residue
Distance (Å)
CYS301
3.913
TYR306
3.538
LEU308
4.578
MET323
3.285
LEU324
4.006
HIS327
4.267
HIS407
2.871
LEU411
3.720
ILE414
4.189
PHE420
3.306
ALA421
4.464
MET425
3.954
PDB ID: 4S0T      STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND WITH ADNECTIN-1 AND COMPOUND-1
Method X-ray diffraction Resolution 3.14 Å Mutation No [1]
PDB Sequence
LTEEQRMMIR
152
ELMDAQMKTF
162
DTTFSHFKNF
172
RLPGVESLQA
190
PSREEAAKWS
200

QVRKDLCSLK
210
VSLQLRGEDG
220
SVWNYKPPAD
230
SGGKEIFSLL
240
PHMADMSTYM
250

FKGIISFAKV
260
ISYFRDLPIE
270
DQISLLKGAA
280
FELCQLRFNT
290
VFNAETGTWE
300

CGRLSYCLED
310
TAGGFQQLLL
320
EPMLKFHYML
330
KKLQLHEEEY
340
VLMQAISLFS
350

PDRPGVLQHR
360
VVDQLQEQFA
370
ITLKSYIECN
380
RPQPAHRFLF
390
LKIMAMLTEL
400

RSINAQHTQR
410
LLRIQDIHPF
420
ATPLMQELF
Residue
Distance (Å)
LEU206
3.794
LEU209
3.730
VAL211
3.294
LEU240
3.799
MET243
3.493
ALA244
3.870
MET246
4.426
SER247
4.196
PHE281
4.364
GLN285
3.066
PHE288
3.591
TRP299
3.501
Residue
Distance (Å)
CYS301
4.505
TYR306
3.540
LEU308
4.288
MET323
3.520
LEU324
3.993
HIS327
3.718
HIS407
2.942
LEU411
4.208
ILE414
4.500
PHE420
3.535
ALA421
4.044
MET425
3.623
References  Top
REF 1 Developing Adnectins that target SRC co-activator binding to PXR: a structural approach toward understanding promiscuity of PXR. J Mol Biol. 2015 Feb 27;427(4):924-942.

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