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 T36557 Target Info
Target Name Peroxisome proliferator-activated receptor delta (PPARD)
Synonyms Peroxisomeproliferator-activated receptor beta; Peroxisomeproliferator activated receptor beta/delta; Peroxisome proliferator-activated receptor beta; PPARdelta; PPARB; PPAR-delta; PPAR-beta; Nuclear receptor subfamily 1 group C member 2; Nuclear hormone receptor 1; NUCI; NUC1; NR1C2
Target Type Clinical trial Target
Gene Name PPARD
Biochemical Class Nuclear hormone receptor
UniProt ID
PPARD_HUMAN
Ligand General Information  Top
Ligand Name (2s)-2-{4-Butoxy-3-[({[2-Fluoro-4-(Trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic Acid Ligand Info
Canonical SMILES CCCCOC1=C(C=C(C=C1)CC(CC)C(=O)O)CNC(=O)C2=C(C=C(C=C2)C(F)(F)F)F
InChI 1S/C24H27F4NO4/c1-3-5-10-33-21-9-6-15(11-16(4-2)23(31)32)12-17(21)14-29-22(30)19-8-7-18(13-20(19)25)24(26,27)28/h6-9,12-13,16H,3-5,10-11,14H2,1-2H3,(H,29,30)(H,31,32)/t16-/m0/s1
InChIKey AJSFKATVCYWKJN-INIZCTEOSA-N
PubChem Compound ID 16220190
Drug Binding Sites of Target  Top
PDB ID: 7VWF      Human peroxisome proliferator-activated receptor (PPAR) delta ligand binding domain in complex with a synthetic agonist TIPP204
Method X-ray diffraction Resolution 1.90 Å Mutation No [1]
PDB Sequence
DLKAFSKHIY
219
NAYLKNFNMT
229
KKKARSILTG
239
KAPFVIHDIE
253
TLWQAEKGLV
263

WLPPYKEISV
279
HVFYRCQCTT
289
VETVRELTEF
299
AKSIPSFSSL
309
FLNDQVTLLK
319

YGVHEAIFAM
329
LASIVNKDGL
339
LVANGSGFVT
349
REFLRSLRKP
359
FSDIIEPKFE
369

FAVKFNALEL
379
DDSDLALFIA
389
AIILCGDRPG
399
LMNVPRVEAI
409
QDTILRALEF
419

HLQANHPDAQ
429
YLFPKLLQKM
439
ADLRQLVTEH
449
AQMMQRIKKT
459
ETETSLHPLL
469

QEIYKDMY
Residue
Distance (Å)
ILE249
4.028
LEU255
4.253
TRP264
3.166
VAL281
3.781
PHE282
3.917
ARG284
3.466
CYS285
3.332
GLN286
3.601
THR288
2.912
THR289
2.662
HIS323
2.789
PHE327
3.662
LEU330
3.838
VAL334
3.866
Residue
Distance (Å)
LEU339
3.434
VAL341
3.744
VAL348
3.503
PHE352
4.706
LEU353
4.056
ILE363
3.904
ILE364
3.924
LYS367
3.672
PHE368
3.481
HIS449
2.725
MET453
3.624
LEU469
3.668
TYR473
2.605
PDB ID: 2ZNP      Human PPAR delta ligand binding domain in complex with a synthetic agonist TIPP204
Method X-ray diffraction Resolution 3.00 Å Mutation No [2]
PDB Sequence
LKAFSKHIYN
220
AYLKNFNMTK
230
KKARSILTGK
240
ASHTAPFVIH
250
DIETLWQAEK
260

GLVLPPYKEI
277
SVHVFYRCQC
287
TTVETVRELT
297
EFAKSIPSFS
307
SLFLNDQVTL
317

LKYGVHEAIF
327
AMLASIVNKD
337
GLLVANGSGF
347
VTREFLRSLR
357
KPFSDIIEPK
367

FEFAVKFNAL
377
ELDDSDLALF
387
IAAIILCGDR
397
PGLMNVPRVE
407
AIQDTILRAL
417

EFHLQANHPD
427
AQYLFPKLLQ
437
KMADLRQLVT
447
EHAQMMQRIK
457
KTETETSLHP
467

LLQEIYKDM
Residue
Distance (Å)
ILE249
4.337
LEU255
3.919
VAL281
3.913
PHE282
3.790
ARG284
3.158
CYS285
3.148
GLN286
4.047
THR288
3.139
THR289
2.743
HIS323
2.718
ILE326
4.963
PHE327
4.144
LEU330
3.660
ILE333
4.887
Residue
Distance (Å)
VAL334
3.844
LEU339
3.432
VAL341
3.784
VAL348
3.096
PHE352
4.163
LEU353
4.381
ILE363
3.737
ILE364
4.076
LYS367
3.997
PHE368
3.892
HIS449
2.498
MET453
3.573
LEU469
3.776
TYR473
2.611
References  Top
REF 1 Crystal structures of the ligand-binding domain of human peroxisome proliferator-activated receptor delta in complexes with phenylpropanoic acid derivatives and a pyridine carboxylic acid derivative.. doi:10.1107/S2053230X22000449.
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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