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 Tetradecylthioacetic acid Ligand Info
Canonical SMILES CCCCCCCCCCCCCCSCC(=O)O
InChI 1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2-15H2,1H3,(H,17,18)
InChIKey IPBCWPPBAWQYOO-UHFFFAOYSA-N
PubChem Compound ID 114924
Drug Binding Sites of Target  Top
PDB ID: 6KB1      X-ray structure of human PPARalpha ligand binding domain-tetradecylthioacetic acid (TTA) co-crystals obtained by soaking
Method X-ray diffraction Resolution 1.25 Å Mutation No [1]
PDB Sequence
MTADLKSLAK
208
RIYEAYLKNF
218
NMNKVKARVI
228
LSGKSNNPPF
239
VIHDMETLCM
249

AEKTLVAKLV
259
ANGIQNKEAE
269
VRIFHCCQCT
279
SVETVTELTE
289
FAKAIPGFAN
299

LDLNDQVTLL
309
KYGVYEAIFA
319
MLSSVMNKDG
329
MLVAYGNGFI
339
TREFLKSLRK
349

PFCDIMEPKF
359
DFAMKFNALE
369
LDDSDISLFV
379
AAIICCGDRP
389
GLLNVGHIEK
399

MQEGIVHVLR
409
LHLQSNHPDD
419
IFLFPKLLQK
429
MADLRQLVTE
439
HAQLVQIIKK
449

TESDAALHPL
459
LQEIYRDMY
Residue
Distance (Å)
ILE241
3.510
LEU247
3.599
ALA250
4.159
GLU251
3.678
LEU254
4.267
VAL255
3.443
ILE272
3.456
PHE273
2.738
CYS275
3.352
CYS276
2.731
GLN277
2.988
THR279
2.986
SER280
2.707
TYR314
2.610
ILE317
4.063
Residue
Distance (Å)
PHE318
3.335
LEU321
3.279
MET330
2.740
LEU331
4.970
VAL332
2.775
ALA333
4.451
ILE339
3.679
LEU344
4.660
ILE354
3.980
MET355
2.832
LYS358
4.589
HIS440
2.837
VAL444
3.861
LEU460
3.589
TYR464
2.702
PDB ID: 6KB6      X-ray structure of human PPARalpha ligand binding domain-tetradecylthioacetic acid (TTA) co-crystals obtained by delipidation and cross-seeding
Method X-ray diffraction Resolution 1.43 Å Mutation No [1]
PDB Sequence
MTADLKSLAK
208
RIYEAYLKNF
218
NMNKVKARVI
228
LSGSNNPPFV
240
IHDMETLCMA
250

EKTLVAKLVA
260
NGIQNKEAEV
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
3.484
LEU247
3.583
ALA250
4.077
GLU251
3.498
LEU254
4.158
VAL255
3.465
ILE272
3.230
PHE273
2.962
CYS275
3.233
CYS276
2.848
GLN277
3.020
THR279
2.991
SER280
2.701
TYR314
2.574
ILE317
4.023
Residue
Distance (Å)
PHE318
3.454
LEU321
3.303
MET330
3.245
LEU331
4.809
VAL332
3.016
ALA333
4.409
ILE339
3.387
LEU344
4.347
ILE354
4.049
MET355
3.181
LYS358
4.530
HIS440
2.845
VAL444
3.886
LEU460
3.572
TYR464
2.662
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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