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 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
NR5A2_HUMAN
Ligand General Information  Top
Ligand Name (2S)-3-{[{[(2S)-2,3-Dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-[(6E)-hexadec-6-enoyloxy]propyl (8E)-octadec-8-enoate Ligand Info
Canonical SMILES CCCCCCCCCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCC=CCCCCCCCCC
InChI 1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h18,20,22,24,37-38,41-42H,3-17,19,21,23,25-36H2,1-2H3,(H,45,46)/b20-18+,24-22-/t37-,38+/m1/s1
InChIKey WLVNRDXLPAAELE-GDRYEXQRSA-N
PubChem Compound ID 5289101
Drug Binding Sites of Target  Top
PDB ID: 3TX7      Crystal structure of LRH-1/beta-catenin complex
Method X-ray diffraction Resolution 2.76 Å Mutation No [1]
PDB Sequence
ASIPHLILEL
308
LKCEPDEPQV
318
QAKIMAYLQQ
328
EQAKLSTFGL
344
MCKMADQTLF
354

SIVEWARSSQ
374
MKLLQNCWSE
384
LLILDHIYRQ
394
VVHGKEGSIF
404
LVTGQQVDYS
414

IIASQAGATL
424
NNLMSHAQEL
434
VAKLRSLQFD
444
QREFVCLKFL
454
VLFSLDVQLV
470

EGVQEQVNAA
480
LLDYTMCNYP
490
QQTEKFGQLL
500
LRLPEIRAIS
510
MQAEEYLYYK
520

HLNGDVPYNN
530
LLIEMLHA
Residue
Distance (Å)
THR341
3.498
PHE342
3.196
MET345
2.938
CYS346
3.834
ALA349
3.923
TRP382
3.682
SER383
3.605
LEU386
3.477
ILE387
3.634
HIS390
3.135
ILE403
4.845
LEU405
3.753
VAL411
3.853
ILE415
3.970
ILE416
3.549
GLN419
3.531
Residue
Distance (Å)
ALA420
3.388
GLY421
2.821
ALA422
4.007
THR423
3.066
LEU424
2.985
LEU427
4.061
MET428
3.405
ALA431
3.841
ILE509
4.802
SER510
4.917
ALA513
3.393
GLU514
4.436
TYR516
2.782
LEU517
3.269
LYS520
2.649
LEU532
3.930
PDB ID: 1YOK      crystal structure of human LRH-1 bound with TIF-2 peptide and phosphatidylglycerol
Method X-ray diffraction Resolution 2.50 Å Mutation No [2]
PDB Sequence
SIPHLILELL
309
KCEPDEPQVQ
319
AKIMAYLQQE
329
QANRSKLSTF
342
GLMCKMADQT
352

LFSIVEWARS
362
SIFFRELKVD
372
DQMKLLQNCW
382
SELLILDHIY
392
RQVVHGKEGS
402

IFLVTGQQVD
412
YSIIASQAGA
422
TLNNLMSHAQ
432
ELVAKLRSLQ
442
FDQREFVCLK
452

FLVLFSLDVK
462
NLENFQLVEG
472
VQEQVNAALL
482
DYTMCNYPQQ
492
TEKFGQLLLR
502

LPEIRAISMQ
512
AEEYLYYKHL
522
NGDVPYNNLL
532
IEMLHA
Residue
Distance (Å)
THR341
3.453
PHE342
2.923
MET345
3.183
CYS346
4.538
ALA349
4.074
TRP382
4.335
SER383
4.251
LEU386
4.117
ILE387
3.714
HIS390
3.467
ILE403
4.107
LEU405
4.181
ILE415
3.923
ILE416
3.026
ALA417
4.986
GLN419
3.062
Residue
Distance (Å)
ALA420
3.741
GLY421
2.982
ALA422
3.777
THR423
2.992
LEU424
2.959
LEU427
3.259
MET428
4.151
ALA431
3.926
ALA513
3.555
GLU514
4.712
TYR516
2.682
LEU517
4.059
TYR519
3.483
LYS520
2.889
LEU532
3.789
References  Top
REF 1 Structural basis of coactivation of liver receptor homolog-1 by beta-catenin. Proc Natl Acad Sci U S A. 2012 Jan 3;109(1):143-8.
REF 2 Structural analyses reveal phosphatidyl inositols as ligands for the NR5 orphan receptors SF-1 and LRH-1. Cell. 2005 Feb 11;120(3):343-55.

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