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 (2S)-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid Ligand Info
Canonical SMILES CCC(CC1=CC(=C(C=C1)OC)C(=O)NCC2=CC(=C(C=C2)OC3=CC=C(C=C3)F)F)C(=O)O
InChI 1S/C26H25F2NO5/c1-3-18(26(31)32)12-16-4-10-23(33-2)21(13-16)25(30)29-15-17-5-11-24(22(28)14-17)34-20-8-6-19(27)7-9-20/h4-11,13-14,18H,3,12,15H2,1-2H3,(H,29,30)(H,31,32)/t18-/m0/s1
InChIKey FKBICARWJMAAKA-SFHVURJKSA-N
PubChem Compound ID 156612865
Drug Binding Sites of Target  Top
PDB ID: 7E5I      HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH APHM6 OBTAINED BY SOAKING
Method X-ray diffraction Resolution 1.58 Å Mutation No [1]
PDB Sequence
TADLKSLAKR
209
IYEAYLKNFN
219
MNKVKARVIL
229
SGNPPFVIHD
243
METLCMAEKT
253

LVAKLVANGI
263
QNKEAEVRIF
273
HCCQCTSVET
283
VTELTEFAKA
293
IPGFANLDLN
303

DQVTLLKYGV
313
YEAIFAMLSS
323
VMNKDGMLVA
333
YGNGFITREF
343
LKSLRKPFCD
353

IMEPKFDFAM
363
KFNALELDDS
373
DISLFVAAII
383
CCGDRPGLLN
393
VGHIEKMQEG
403

IVHVLRLHLQ
413
SNHPDDIFLF
423
PKLLQKMADL
433
RQLVTEHAQL
443
VQIIKKTESD
453

AALHPLLQEI
463
YRDMY
Residue
Distance (Å)
ILE241
3.805
LEU247
3.817
ALA250
3.556
GLU251
3.822
LEU254
4.149
VAL255
3.987
ILE272
3.986
PHE273
3.494
CYS275
3.049
CYS276
3.588
GLN277
3.756
THR279
3.525
SER280
2.642
TYR314
2.615
PHE318
3.749
LEU321
3.643
Residue
Distance (Å)
MET325
3.812
MET330
3.384
LEU331
4.581
VAL332
3.443
ALA333
4.615
ILE339
4.207
LEU344
4.707
ILE354
3.811
MET355
3.711
LYS358
4.022
PHE359
4.300
HIS440
2.750
VAL444
4.158
LEU460
3.771
TYR464
2.831
PDB ID: 7E5H      HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH APHM6 OBTAINED BY COCRYSTALLIZATION
Method X-ray diffraction Resolution 1.66 Å Mutation No [1]
PDB Sequence
TADLKSLAKR
209
IYEAYLKNFN
219
MNKVKARVIL
229
SGPPFVIHDM
244
ETLCMAEKTL
254

VAKLVANGIQ
264
NKEAEVRIFH
274
CCQCTSVETV
284
TELTEFAKAI
294
PGFANLDLND
304

QVTLLKYGVY
314
EAIFAMLSSV
324
MNKDGMLVAY
334
GNGFITREFL
344
KSLRKPFCDI
354

MEPKFDFAMK
364
FNALELDDSD
374
ISLFVAAIIC
384
CGDRPGLLNV
394
GHIEKMQEGI
404

VHVLRLHLQS
414
NHPDDIFLFP
424
KLLQKMADLR
434
QLVTEHAQLV
444
QIIKKTESDA
454

ALHPLLQEIY
464
RDMY
Residue
Distance (Å)
ILE241
3.837
LEU247
3.738
ALA250
3.543
GLU251
3.846
LEU254
4.138
VAL255
3.473
ILE272
4.067
PHE273
3.520
CYS275
3.094
CYS276
3.557
GLN277
3.812
THR279
3.487
SER280
2.604
TYR314
2.564
PHE318
3.735
LEU321
3.677
Residue
Distance (Å)
MET325
3.873
MET330
3.419
LEU331
4.578
VAL332
3.493
ALA333
4.613
ILE339
4.149
LEU344
4.579
ILE354
3.822
MET355
3.700
LYS358
3.978
PHE359
4.247
HIS440
2.704
VAL444
4.169
LEU460
3.868
TYR464
2.729
References  Top
REF 1 Crystal Structures of the Human Peroxisome Proliferator-Activated Receptor (PPAR)Alpha Ligand-Binding Domain in Complexes with a Series of Phenylpropanoic Acid Derivatives Generated by a Ligand-Exchange Soaking Method. Biol Pharm Bull. 2021;44(9):1202-1209.

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