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 T13714 Target Info
Target Name Oxysterols receptor LXR-beta (NR1H2)
Synonyms Ubiquitously-expressed nuclear receptor; Nuclear receptor subfamily 1 group H member 2; Nuclear receptor NER; Nuclear orphan receptor LXR-beta; NER; Liver X receptor beta; LXRbeta; LXRB
Target Type Clinical trial Target
Gene Name NR1H2
Biochemical Class Nuclear hormone receptor
UniProt ID
NR1H2_HUMAN
Ligand General Information  Top
Ligand Name GW-3965 Ligand Info
Canonical SMILES C1=CC=C(C=C1)C(CN(CCCOC2=CC=CC(=C2)CC(=O)O)CC3=C(C(=CC=C3)C(F)(F)F)Cl)C4=CC=CC=C4
InChI 1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
InChIKey NAXSRXHZFIBFMI-UHFFFAOYSA-N
PubChem Compound ID 447905
Drug Binding Sites of Target  Top
PDB ID: 4NQA      Crystal structure of liganded hRXR-alpha/hLXR-beta heterodimer on DNA
Method X-ray diffraction Resolution 3.10 Å Mutation No [1]
PDB Sequence
KKGPAPKMLG
83
HELCRVCGDK
93
ASGFHYNVLS
103
CEGCKGFFRR
113
SVVRGGARRY
123

ACRGGGTCQM
133
DAFMRRKCQQ
143
CRLRKCKEAG
153
MREQCVLSEE
163
QIRKKKIRKQ
173

QQQESQSQSQ
183
SPVGPQGSSS
209
QGSGEGEGVQ
219
LTAAQELMIQ
229
QLVAAQLQCN
239

KRSFSDQPKV
249
TPWPLGADPQ
259
SRDARQQRFA
269
HFTELAIISV
279
QEIVDFAKQV
289

PGFLQLGRED
299
QIALLKASTI
309
EIMLLETARR
319
YNHETECITF
329
LKDFTYSKDD
339

FHRAGLQVEF
349
INPIFEFSRA
359
MRRLGLDDAE
369
YALLIAINIF
379
SADRPNVQEP
389

GRVEALQQPY
399
VEALLSYTRI
409
KRPQDQLRFP
419
RMLMKLVSLR
429
TLSSVHSEQV
439

FALRLQDKKL
449
PPLLSEIWD
Residue
Distance (Å)
ASN239
4.228
SER242
4.908
PHE268
4.201
PHE271
3.303
THR272
4.391
LEU274
3.118
ALA275
3.612
ILE277
3.828
SER278
3.093
GLU281
3.747
ILE309
3.489
MET312
3.469
LEU313
3.589
GLU315
4.369
THR316
3.114
ARG319
2.833
Residue
Distance (Å)
ILE327
3.984
PHE329
3.244
LEU330
2.590
PHE340
3.348
LEU345
3.747
PHE349
3.911
ILE350
3.923
ILE353
3.869
PHE354
3.660
HIS435
2.991
GLN438
3.974
VAL439
3.891
LEU442
3.737
LEU449
4.619
TRP457
3.396
PDB ID: 1PQ6      HUMAN LXR BETA HORMONE RECEPTOR / GW3965 COMPLEX
Method X-ray diffraction Resolution 2.40 Å Mutation No [2]
PDB Sequence
LTAAQELMIQ
229
QLVAAQLQCN
239
KRSPKVTPWP
253
QSRDARQQRF
268
AHFTELAIIS
278

VQEIVDFAKQ
288
VPGFLQLGRE
298
DQIALLKAST
308
IEIMLLETAR
318
RYNHETECIT
328

FLKDFTYSKD
338
DFHRAGLQVE
348
FINPIFEFSR
358
AMRRLGLDDA
368
EYALLIAINI
378

FSADRPNVQE
388
PGRVEALQQP
398
YVEALLSYTR
408
IKRPQDQLRF
418
PRMLMKLVSL
428

RTLSSVHSEQ
438
VFALRLQDKK
448
LPPLLSEIWD
458
VH
Residue
Distance (Å)
ASN239
4.298
PHE268
3.689
PHE271
3.405
THR272
4.540
LEU274
3.196
ALA275
3.541
ILE277
4.508
SER278
3.308
GLU281
3.077
ILE309
3.915
MET312
3.618
LEU313
3.431
GLU315
4.004
THR316
3.157
ARG319
3.197
ILE327
4.035
Residue
Distance (Å)
THR328
4.545
PHE329
2.963
LEU330
2.834
PHE340
3.533
LEU345
3.871
PHE349
3.597
ILE350
3.538
ILE353
3.519
PHE354
3.687
HIS435
3.278
GLN438
3.799
VAL439
3.821
LEU442
3.805
LEU449
3.359
LEU453
4.997
TRP457
3.569
References  Top
REF 1 Structure of the retinoid X receptor Alpha-liver X receptor beta (RXRAlpha-LXRbeta) heterodimer on DNA. Nat Struct Mol Biol. 2014 Mar;21(3):277-81.
REF 2 The three-dimensional structure of the liver X receptor beta reveals a flexible ligand-binding pocket that can accommodate fundamentally different ligands. J Biol Chem. 2003 Oct 3;278(40):38821-8.

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