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-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic Acid Ligand Info
Canonical SMILES CCCOC1=C(C=C(C=C1)CC(CC)C(=O)O)CNC(=O)C2=CC=C(C=C2)C34CC5CC(C3)CC(C5)C4
InChI 1S/C32H41NO4/c1-3-11-37-29-10-5-21(15-25(4-2)31(35)36)16-27(29)20-33-30(34)26-6-8-28(9-7-26)32-17-22-12-23(18-32)14-24(13-22)19-32/h5-10,16,22-25H,3-4,11-15,17-20H2,1-2H3,(H,33,34)(H,35,36)/t22?,23?,24?,25-,32?/m0/s1
InChIKey GUFHDBFHNDUDJA-GXJYFLSQSA-N
PubChem Compound ID 25243830
Drug Binding Sites of Target  Top
PDB ID: 7E5F      HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH TIPP703 OBTAINED BY SOAKING
Method X-ray diffraction Resolution 1.79 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
3.715
LEU247
3.616
ALA250
4.139
GLU251
3.706
LEU254
3.910
VAL255
3.831
ILE272
4.697
PHE273
3.476
CYS275
3.957
CYS276
3.571
GLN277
3.664
THR279
3.255
SER280
2.663
TYR314
2.617
PHE318
3.904
LEU321
3.842
Residue
Distance (Å)
MET325
3.531
MET330
3.440
VAL332
3.437
ALA333
3.988
ILE339
4.697
LEU344
4.117
ILE354
3.882
MET355
3.233
GLU356
4.889
LYS358
4.042
PHE359
3.302
HIS440
2.838
VAL444
4.278
LEU460
3.754
TYR464
2.640
PDB ID: 2ZNN      Human PPAR alpha ligand binding domain in complex with a synthetic agonist TIPP703
Method X-ray diffraction Resolution 2.01 Å Mutation No [2]
PDB Sequence
DLKSLAKRIY
211
EAYLKNFNMN
221
KVKARVILSP
238
FVIHDMETLC
248
MAEKTLVAKL
258

VANGNKEAEV
270
RIFHCCQCTS
280
VETVTELTEF
290
AKAIPGFANL
300
DLNDQVTLLK
310

YGVYEAIFAM
320
LSSVMNKDGM
330
LVAYGNGFIT
340
REFLKSLRKP
350
FCDIMEPKFD
360

FAMKFNALEL
370
DDSDISLFVA
380
AIICCGDRPG
390
LLNVGHIEKM
400
QEGIVHVLRL
410

HLQSNHPDDI
420
FLFPKLLQKM
430
ADLRQLVTEH
440
AQLVQIIKKT
450
ESDAALHPLL
460

QEIYRDMY
Residue
Distance (Å)
ILE241
4.023
LEU247
3.493
ALA250
3.966
GLU251
3.780
LEU254
3.905
VAL255
3.712
ILE272
4.656
PHE273
3.505
CYS275
3.827
CYS276
3.555
GLN277
3.590
THR279
3.224
SER280
2.546
TYR314
2.735
PHE318
3.954
LEU321
3.589
Residue
Distance (Å)
MET325
4.674
MET330
3.414
VAL332
3.467
ALA333
4.185
ILE339
4.842
LEU344
4.145
ILE354
3.610
MET355
3.262
GLU356
4.728
LYS358
3.801
PHE359
3.358
HIS440
2.807
VAL444
4.060
LEU460
3.511
TYR464
2.712
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.
REF 2 Adaptability and selectivity of human peroxisome proliferator-activated receptor (PPAR) pan agonists revealed from crystal structures. Acta Crystallogr D Biol Crystallogr. 2009 Aug;65(Pt 8):786-95.

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