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 T86591 Target Info
Target Name Peroxisome proliferator-activated receptor alpha (PPARA)
Synonyms Peroxisome proliferater-activated receptor alpha; PPARalpha; PPAR-alpha; PPAR; Nuclear receptor subfamily 1 group C member 1; NR1C1
Target Type Successful Target
Gene Name PPARA
Biochemical Class Nuclear hormone receptor
UniProt ID
PPARA_HUMAN
Ligand General Information  Top
Ligand Name Saroglitazar Ligand Info
Canonical SMILES CCOC(CC1=CC=C(C=C1)OCCN2C(=CC=C2C3=CC=C(C=C3)SC)C)C(=O)O
InChI 1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1
InChIKey MRWFZSLZNUJVQW-DEOSSOPVSA-N
PubChem Compound ID 60151560
Drug Binding Sites of Target  Top
PDB ID: 6LXC      X-ray structure of human PPARalpha ligand binding domain-saroglitazar co-crystals obtained by delipidation and cross-seeding
Method X-ray diffraction Resolution 2.03 Å Mutation No [1]
PDB Sequence
MTADLKSLAK
208
RIYEAYLKNF
218
NMNKVKARVI
228
LSGPPFVIHD
243
METLCMAEKT
253

LVANKEAEVR
271
IFHCCQCTSV
281
ETVTELTEFA
291
KAIPGFANLD
301
LNDQVTLLKY
311

GVYEAIFAML
321
SSVMNKDGML
331
VAYGNGFITR
341
EFLKSLRKPF
351
CDIMEPKFDF
361

AMKFNALELD
371
DSDISLFVAA
381
IICCGDRPGL
391
LNVGHIEKMQ
401
EGIVHVLRLH
411

LQSNHPDDIF
421
LFPKLLQKMA
431
DLRQLVTEHA
441
QLVQIIKKTE
451
SDAALHPLLQ
461

EIYRDMY
Residue
Distance (Å)
ILE272
3.014
PHE273
2.905
CYS275
3.329
CYS276
2.990
GLN277
3.658
CYS278
3.661
THR279
2.543
SER280
2.392
GLU282
4.460
TYR314
2.606
ILE317
4.315
PHE318
3.235
LEU321
4.245
MET330
2.721
Residue
Distance (Å)
LEU331
4.340
VAL332
2.916
ALA333
3.666
TYR334
3.020
ILE339
3.836
LEU344
3.384
ILE354
3.311
MET355
2.494
LYS358
4.530
HIS440
2.755
VAL444
3.650
LEU460
3.484
TYR464
2.627
PDB ID: 6LXB      X-ray structure of human PPARalpha ligand binding domain-saroglitazar co-crystals obtained by soaking
Method X-ray diffraction Resolution 2.36 Å Mutation No [1]
PDB Sequence
TADLKSLAKR
209
IYEAYLKNFN
219
MNKVKARVIL
229
SGPPFVIHDM
244
ETLCMAEKTL
254

VAKKEAEVRI
272
FHCCQCTSVE
282
TVTELTEFAK
292
AIPGFANLDL
302
NDQVTLLKYG
312

VYEAIFAMLS
322
SVMNKDGMLV
332
AYGNGFITRE
342
FLKSLRKPFC
352
DIMEPKFDFA
362

MKFNALELDD
372
SDISLFVAAI
382
ICCGDRPGLL
392
NVGHIEKMQE
402
GIVHVLRLHL
412

QSNHPDDIFL
422
FPKLLQKMAD
432
LRQLVTEHAQ
442
LVQIIKKTES
452
DAALHPLLQE
462

IYRDMY
Residue
Distance (Å)
ILE272
2.970
PHE273
2.920
CYS275
3.433
CYS276
2.778
GLN277
3.528
CYS278
3.574
THR279
2.427
SER280
2.279
GLU282
4.160
TYR314
2.946
ILE317
4.177
PHE318
3.325
LEU321
3.662
MET330
2.904
Residue
Distance (Å)
LEU331
4.476
VAL332
2.923
ALA333
3.633
TYR334
2.944
ILE339
3.574
LEU344
3.281
ILE354
3.127
MET355
2.586
LYS358
4.758
HIS440
2.737
VAL444
3.924
ILE447
4.948
LEU460
3.887
TYR464
2.819
References  Top
REF 1 PPARAlpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. iScience. 2020 Oct 23;23(11):101727.

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