Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T13902 | Target Info | |||
| Target Name | Liver receptor homolog-1 (NR5A2) | ||||
| Synonyms | LRH1; CYP7A promoterbinding factor; B1binding factor; Alpha1fetoprotein transcription factor | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | NR5A2 | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-hexadeca-9,12-dienoyl]oxypropyl] (8E,12Z,16E)-octadeca-8,12,16-trienoate | Ligand Info | |||
| Canonical SMILES | CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCCC=CCCC=CC)COP(=O)(O)OCCN | ||||
| InChI | 1S/C39H68NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h3,5,8,10-11,13-14,16,18,20,37H,4,6-7,9,12,15,17,19,21-36,40H2,1-2H3,(H,43,44)/b5-3+,10-8+,13-11-,16-14+,20-18+/t37-/m1/s1 | ||||
| InChIKey | MABRTXOVHMDVAT-AZOHZYRMSA-N | ||||
| PubChem Compound ID | 6323300 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1YUC Human Nuclear Receptor Liver Receptor Homologue-1, LRH-1, Bound to Phospholipid and a Fragment of Human SHP | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
ASIPHLILEL
308 LKCEPDEPQV318 QAKIMAYLQQ328 EQANRSKHEK338 LSTFGLMCKM348 ADQTLFSIVE 358 WARSSIFFRE368 LKVDDQMKLL378 QNCWSELLIL388 DHIYRQVVHG398 KEGSIFLVTG 408 QQVDYSIIAS418 QAGATLNNLM428 SHAQELVAKL438 RSLQFDQREF448 VCLKFLVLFS 458 LDVKNLENFQ468 LVEGVQEQVN478 AALLDYTMCN488 YPQQTEKFGQ498 LLLRLPEIRA 508 ISMQAEEYLY518 YKHLNGDVPY528 NNLLIEMLHA538
|
|||||
|
|
THR341
4.049
PHE342
3.385
MET345
3.481
CYS346
3.812
ALA349
4.172
TRP382
3.926
SER383
3.501
LEU386
3.622
ILE387
4.039
HIS390
3.475
ILE403
4.792
LEU405
3.777
VAL411
4.571
ILE415
4.259
ILE416
3.161
|
|||||
| PDB ID: 4ONI Structure of Human Orphan Receptor LRH1 bound to two bacterial phospholipids | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
ASIPHLILEL
308 LKCEPDEPQV318 QAKIMAYLQQ328 EQANRSKHEK338 LSTFGLMCKM348 ADQTLFSIVE 358 WARSSIFFRE368 LKVDDQMKLL378 QNCWSELLIL388 DHIYRQVVHG398 KEGSIFLVTG 408 QQVDYSIIAS418 QAGATLNNLM428 SHAQELVAKL438 RSLQFDQREF448 VCLKFLVLFS 458 LDVKNLENFQ468 LVEGVQEQVN478 AALLDYTMCN488 YPQQTEKFGQ498 LLLRLPEIRA 508 ISMQAEEYLY518 YKHLNGDVPY528 NNLLIEMLHA538 K
|
|||||
|
|
THR341
4.015
PHE342
3.430
MET345
3.568
CYS346
4.116
MET348
4.373
ALA349
3.782
TRP382
4.400
SER383
4.277
LEU386
3.736
ILE387
3.793
HIS390
3.464
ILE403
3.997
LEU405
3.927
VAL411
4.097
ILE415
3.963
|
|||||
| PDB ID: 4PLE Human Nuclear Receptor Liver Receptor Homologue-1, LRH-1, Bound to an E. Coli Phospholipid and a Fragment of TIF-2 | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [3] |
| PDB Sequence |
AASIPHLILE
307 LLKCEPDEPQ317 VQAKIMAYLQ327 QEQANRSKHE337 KLSTFGLMCK347 MADQTLFSIV 357 EWARSSIFFR367 ELKVDDQMKL377 LQNCWSELLI387 LDHIYRQVVH397 GKEGSIFLVT 407 GQQVDYSIIA417 SQAGATLNNL427 MSHAQELVAK437 LRSLQFDQRE447 FVCLKFLVLF 457 SLDVKNLENF467 QLVEGVQEQV477 NAALLDYTMC487 NYPQQTEKFG497 QLLLRLPEIR 507 AISMQAEEYL517 YYKHLNGDVP527 YNNLLIEMLH537 A
|
|||||
|
|
THR341
3.405
PHE342
3.279
MET345
3.606
CYS346
3.930
MET348
4.524
ALA349
3.707
TRP382
4.113
SER383
3.746
LEU386
3.636
ILE387
3.806
HIS390
3.317
LEU405
4.167
VAL411
4.238
ILE415
3.610
ILE416
3.164
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Modulation of human nuclear receptor LRH-1 activity by phospholipids and SHP. Nat Struct Mol Biol. 2005 Apr;12(4):357-63. | ||||
| REF 2 | Human nuclear receptor LRH1 bound to phosopholipids and SHP peptide | ||||
| REF 3 | Unexpected Allosteric Network Contributes to LRH-1 Co-regulator Selectivity. J Biol Chem. 2016 Jan 15;291(3):1411-26. | ||||
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