Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: BMS-779788 | Ligand Info | |||||
| Structure Description | Crystal structure of nuclear receptor subfamily 1, group h, member 2 (lxrb) complexed with partial agonist | PDB:4RAK | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [1] |
| PDB Sequence |
VQLTAAQELM
227 IQQLVAAQLQ237 CNKRSFSDQP247 KVTPWPLGAD257 PQSRDARQQR267 FAHFTELAII 277 SVQEIVDFAK287 QVPGFLQLGR297 EDQIALLKAS307 TIEIMLLETA317 RRYNHETECI 327 TFLKDFTYSK337 DDFHRAGLQV347 EFINPIFEFS357 RAMRRLGLDD367 AEYALLIAIN 377 IFSADRPNVQ387 EPGRVEALQQ397 PYVEALLSYT407 RIKRPQDQLR417 FPRMLMKLVS 427 LRTLSSVHSE437 QVFALRKLPP451 LLSEIW
|
|||||
|
|
SER242
4.902
PHE268
3.647
PHE271
3.634
THR272
3.336
LEU274
3.221
ALA275
3.429
ILE277
3.628
SER278
3.583
GLU281
3.371
ILE309
4.786
MET312
3.651
LEU313
3.532
|
|||||
| Ligand Name: BMS-852927 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF LXRbeta (NUCLEAR RECEPTOR SUBFAMILY 1, GROUP H, MEMBER 2) COMPLEXED WITH BMS-852927 | PDB:5JY3 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
QLTAAQELMI
228 QQLVAAQLQC238 NKRPKVTPWP253 RDARQQRFAH270 FTELAIISVQ280 EIVDFAKQVP 290 GFLQLGREDQ300 IALLKASTIE310 IMLLETARRY320 NHETECITFL330 KDFTYSKDDF 340 HRAGLQVEFI350 NPIFEFSRAM360 RRLGLDDAEY370 ALLIAINIFS380 ADRPNVQEPG 390 RVEALQQPYV400 EALLSYTRIK410 RPQDQLRFPR420 MLMKLVSLRT430 LSSVHSEQVF 440 ALRLQDKKLP450 PLLSEIWD
|
|||||
|
|
PHE268
3.926
PHE271
3.262
THR272
3.763
LEU274
2.993
ALA275
3.473
ILE277
3.768
SER278
3.475
GLU281
3.330
ILE309
4.370
ILE311
4.843
MET312
3.505
LEU313
4.214
|
|||||
| Ligand Name: 67S | Ligand Info | |||||
| Structure Description | Discovery of novel, orally efficacious Liver X Receptor (LXR) beta agonists | PDB:5I4V | ||||
| Method | X-ray diffraction | Resolution | 2.61 Å | Mutation | Yes | [3] |
| PDB Sequence |
VQLTAAQELM
227 IQQLVAAQLQ237 CNKRSFSDQP247 KVTPWPLGAD257 PASGSASQQR267 FAHFTELAII 277 SVQEIVDFAK287 QVPGFLQLGR297 EDQIALLKAS307 TIEIMLLETA317 RRYNHETECI 327 TFLKDFTYSK337 DDFHRAGLQV347 EFINPIFEFS357 RAMRRLGLDD367 AEYALLIAIN 377 IFSADRPNVQ387 EPGRVEALQQ397 PYVEALLSYT407 RIKRPQDQLR417 FPRMLMKLVS 427 LRTLSSVHSE437 QVFALRLQDK447 KLPPLLSEIW457 DVHEGSGSGS467 HKILHRLLQD 477
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .67S or .67S2 or .67S3 or :367S;style chemicals stick;color identity;select .A:242 or .A:268 or .A:271 or .A:272 or .A:274 or .A:275 or .A:277 or .A:278 or .A:281 or .A:309 or .A:312 or .A:313 or .A:315 or .A:316 or .A:319 or .A:329 or .A:330 or .A:340 or .A:345 or .A:349 or .A:353 or .A:435 or .A:438 or .A:439 or .A:442 or .A:449 or .A:453 or .A:457; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER242
4.960
PHE268
3.687
PHE271
3.539
THR272
3.328
LEU274
3.386
ALA275
3.787
ILE277
4.189
SER278
3.639
GLU281
3.162
ILE309
4.881
MET312
3.364
LEU313
3.998
GLU315
3.985
THR316
3.437
|
|||||
| Ligand Name: 1,4-Butanediol | Ligand Info | |||||
| Structure Description | Crystal structure of nuclear receptor subfamily 1, group h, member 2 (lxrb) complexed with partial agonist | PDB:4RAK | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [1] |
| PDB Sequence |
VQLTAAQELM
227 IQQLVAAQLQ237 CNKRSFSDQP247 KVTPWPLGAD257 PQSRDARQQR267 FAHFTELAII 277 SVQEIVDFAK287 QVPGFLQLGR297 EDQIALLKAS307 TIEIMLLETA317 RRYNHETECI 327 TFLKDFTYSK337 DDFHRAGLQV347 EFINPIFEFS357 RAMRRLGLDD367 AEYALLIAIN 377 IFSADRPNVQ387 EPGRVEALQQ397 PYVEALLSYT407 RIKRPQDQLR417 FPRMLMKLVS 427 LRTLSSVHSE437 QVFALRKLPP451 LLSEIW
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BU1 or .BU12 or .BU13 or :3BU1;style chemicals stick;color identity;select .A:235 or .A:238 or .A:239 or .A:278 or .A:281 or .A:282 or .A:285 or .A:311 or .A:315 or .A:318 or .A:371 or .A:374 or .A:393 or .A:396 or .A:397 or .A:400; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: T0901317 | Ligand Info | |||||
| Structure Description | Crystal structure of the human Liver X receptor beta ligand binding domain in complex with a synthetic agonist | PDB:1UPV | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [4] |
| PDB Sequence |
QLTAAQELMI
228 QQLVAAQLQV249 TPWPLGADPQ259 SRDARQQRFA269 HFTELAIISV279 QEIVDFAKQV 289 PGFLQLGRED299 QIALLKASTI309 EIMLLETARR319 YNHETECITF329 LKDFTYSKDD 339 FHRAGLQVEF349 INPIFEFSRA359 MRRLGLDDAE369 YALLIAINIF379 SADRPNVQEP 389 GRVEALQQPY399 VEALLSYTRI409 KRPQDQLRFP419 RMLMKLVSLR429 TLSSVHSEQV 439 FALRLQDKKL449 PPLLSEIWDV459 HE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .444 or .4442 or .4443 or :3444;style chemicals stick;color identity;select .A:268 or .A:271 or .A:272 or .A:274 or .A:275 or .A:309 or .A:312 or .A:313 or .A:316 or .A:327 or .A:329 or .A:335 or .A:340 or .A:345 or .A:349 or .A:353 or .A:435 or .A:438 or .A:439 or .A:442 or .A:449 or .A:453 or .A:457; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE268
3.591
PHE271
3.221
THR272
3.888
LEU274
3.001
ALA275
3.482
ILE309
3.688
MET312
2.832
LEU313
2.959
THR316
2.441
ILE327
3.308
PHE329
4.450
TYR335
4.325
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: GW-3965 | Ligand Info | |||||
| Structure Description | HUMAN LXR BETA HORMONE RECEPTOR / GW3965 COMPLEX | PDB:1PQ6 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [5] |
| PDB Sequence |
LTAAQELMIQ
229 QLVAAQLQCN239 KRSPKVTPWP253 QSRDARQQRF268 AHFTELAIIS278 VQEIVDFAKQ 288 VPGFLQLGRE298 DQIALLKAST308 IEIMLLETAR318 RYNHETECIT328 FLKDFTYSKD 338 DFHRAGLQVE348 FINPIFEFSR358 AMRRLGLDDA368 EYALLIAINI378 FSADRPNVQE 388 PGRVEALQQP398 YVEALLSYTR408 IKRPQDQLRF418 PRMLMKLVSL428 RTLSSVHSEQ 438 VFALRLQDKK448 LPPLLSEIWD458 VH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .965 or .9652 or .9653 or :3965;style chemicals stick;color identity;select .A:239 or .A:268 or .A:271 or .A:272 or .A:274 or .A:275 or .A:277 or .A:278 or .A:281 or .A:309 or .A:312 or .A:313 or .A:315 or .A:316 or .A:319 or .A:327 or .A:328 or .A:329 or .A:330 or .A:340 or .A:345 or .A:349 or .A:350 or .A:353 or .A:354 or .A:435 or .A:438 or .A:439 or .A:442 or .A:449 or .A:453 or .A:457; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 24(S), 25-epoxycholesterol | Ligand Info | |||||
| Structure Description | X-Ray Crystal Structure of LXR Ligand Binding Domain with 24(S),25-epoxycholesterol | PDB:1P8D | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [6] |
| PDB Sequence |
VQLTAAQELM
227 IQQLVAAQLQ237 CNKRSFSDQP247 KVTPWPLQSR261 DARQQRFAHF271 TELAIISVQE 281 IVDFAKQVPG291 FLQLGREDQI301 ALLKASTIEI311 MLLETARRYN321 HETECITFLK 331 DFTYSKDDFH341 RAGLQVEFIN351 PIFEFSRAMR361 RLGLDDAEYA371 LLIAINIFSA 381 DRPNVQEPGR391 VEALQQPYVE401 ALLSYTRIKR411 PQDQLRFPRM421 LMKLVSLRTL 431 SSVHSEQVFA441 LRLQDKKLPP451 LLSEIWDVHE461
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CO1 or .CO12 or .CO13 or :3CO1;style chemicals stick;color identity;select .A:239 or .A:243 or .A:268 or .A:271 or .A:272 or .A:274 or .A:275 or .A:278 or .A:281 or .A:309 or .A:312 or .A:313 or .A:315 or .A:316 or .A:319 or .A:329 or .A:340 or .A:345 or .A:349 or .A:435 or .A:438 or .A:439 or .A:442 or .A:449 or .A:453 or .A:457; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN239
3.294
PHE243
3.234
PHE268
4.462
PHE271
3.592
THR272
3.934
LEU274
3.842
ALA275
4.150
SER278
3.555
GLU281
3.131
ILE309
4.435
MET312
3.833
LEU313
4.531
GLU315
3.381
|
|||||
| Ligand Name: [2-[(6~{r})-2-(3-Methylsulfonylphenyl)-6-Propan-2-Yl-4,6-Dihydropyrrolo[3,4-C]pyrazol-5-Yl]-4-(Trifluoromethyl)pyrimidin-5-Yl]methanol | Ligand Info | |||||
| Structure Description | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core | PDB:5KYA | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [7] |
| PDB Sequence |
VQLTAAQELM
227 IQQLVAAQLQ237 CNKRSFSDQP247 KVTPWPLGSA263 SQQRFAHFTE273 LAIISVQEIV 283 DFAKQVPGFL293 QLGREDQIAL303 LKASTIEIML313 LETARRYNHE323 TECITFLKDF 333 TYSKDDFHRA343 GLQVEFINPI353 FEFSRAMRRL363 GLDDAEYALL373 IAINIFSADR 383 PNVQEPGRVE393 ALQQPYVEAL403 LSYTRIKRPQ413 DQLRFPRMLM423 KLVSLRTLSS 433 VHSEQVFALR443 LQDKKLPPLL453 SEIWDKILHR473 LLQD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6Y4 or .6Y42 or .6Y43 or :36Y4;style chemicals stick;color identity;select .A:242 or .A:268 or .A:271 or .A:272 or .A:274 or .A:275 or .A:277 or .A:278 or .A:281 or .A:309 or .A:312 or .A:313 or .A:315 or .A:316 or .A:319 or .A:328 or .A:329 or .A:330 or .A:340 or .A:345 or .A:349 or .A:353 or .A:435 or .A:438 or .A:439 or .A:442 or .A:449 or .A:453 or .A:457; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER242
4.619
PHE268
3.637
PHE271
3.646
THR272
3.496
LEU274
3.434
ALA275
3.834
ILE277
4.078
SER278
3.784
GLU281
3.984
ILE309
3.982
MET312
3.268
LEU313
4.359
GLU315
3.865
THR316
3.571
ARG319
3.610
|
|||||
| Ligand Name: (6~{r})-5-(5-Fluoranyl-2-Methoxy-Pyrimidin-4-Yl)-2-(3-Methylsulfonylphenyl)-6-Propan-2-Yl-4,6-Dihydropyrrolo[3,4-C]pyrazole | Ligand Info | |||||
| Structure Description | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core | PDB:5KYJ | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [7] |
| PDB Sequence |
VQLTAAQELM
227 IQQLVAAQLQ237 CNKRSFSDQP247 KVTPWPLGAD257 PASGSASQQR267 FAHFTELAII 277 SVQEIVDFAK287 QVPGFLQLGR297 EDQIALLKAS307 TIEIMLLETA317 RRYNHETECI 327 TFLKDFTYSK337 DDFHRAGLQV347 EFINPIFEFS357 RAMRRLGLDD367 AEYALLIAIN 377 IFSADRPNVQ387 EPGRVEALQQ397 PYVEALLSYT407 RIKRPQDQLR417 FPRMLMKLVS 427 LRTLSSVHSE437 QVFALRLQDK447 KLPPLLSEIW457 DVKILHRLLQ476 D |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6Y8 or .6Y82 or .6Y83 or :36Y8;style chemicals stick;color identity;select .A:242 or .A:268 or .A:271 or .A:272 or .A:274 or .A:275 or .A:277 or .A:278 or .A:281 or .A:309 or .A:312 or .A:313 or .A:315 or .A:316 or .A:319 or .A:328 or .A:329 or .A:330 or .A:340 or .A:345 or .A:349 or .A:353 or .A:435 or .A:438 or .A:439 or .A:442 or .A:449 or .A:457; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER242
4.708
PHE268
4.529
PHE271
3.216
THR272
3.551
LEU274
3.720
ALA275
3.522
ILE277
3.830
SER278
3.824
GLU281
3.410
ILE309
4.175
MET312
3.392
LEU313
4.301
GLU315
3.796
THR316
3.541
|
|||||
| Ligand Name: tert-butyl (2'S,3S)-2-oxo-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate | Ligand Info | |||||
| Structure Description | Human LXR-beta in complex with an agonist | PDB:6K9H | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [8] |
| PDB Sequence |
VQLTAAQELM
227 IQQLVAAQLQ237 CKRSSQQRFA269 HFTELAIISV279 QEIVDFAKQV289 PGFLQLGRED 299 QIALLKASTI309 EIMLLETARR319 YNHETECITF329 DFTYSKDDFH341 RAGLQVEFIN 351 PIFEFSRAMR361 RLGLDDAEYA371 LLIAINIFSA381 DRPNVQEPGR391 VEALQQPYVE 401 ALLSYTRIKR411 PQDQLRFPRM421 LMKLVSLRTL431 SSVHSEQVFA441 LRLQDKKLPP 451 LLSEIWDVSH468 KILHRLL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D40 or .D402 or .D403 or :3D40;style chemicals stick;color identity;select .A:268 or .A:271 or .A:272 or .A:274 or .A:275 or .A:309 or .A:312 or .A:313 or .A:316 or .A:327 or .A:329 or .A:340 or .A:345 or .A:349 or .A:350 or .A:353 or .A:435 or .A:453 or .A:457; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate | Ligand Info | |||||
| Structure Description | Human LXR-beta in complex with a ligand | PDB:6JIO | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [9] |
| PDB Sequence |
VQLTAAQELM
227 IQQLVAAQLQ237 CNKRSFSDQP247 KVTPWPSASQ265 QRFAHFTELA275 IISVQEIVDF 285 AKQVPGFLQL295 GREDQIALLK305 ASTIEIMLLE315 TARRYNHETE325 CITFLKDFTY 335 SKDDFHRAGL345 QVEFINPIFE355 FSRAMRRLGL365 DDAEYALLIA375 INIFSADRPN 385 VQEPGRVEAL395 QQPYVEALLS405 YTRIKRPQDQ415 LRFPRMLMKL425 VSLRTLSSVH 435 SEQVFALRLQ445 DKKLPPLLSE455 IWDVHKILHR473 LLQD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BQ3 or .BQ32 or .BQ33 or :3BQ3;style chemicals stick;color identity;select .A:268 or .A:271 or .A:272 or .A:274 or .A:275 or .A:278 or .A:309 or .A:312 or .A:313 or .A:316 or .A:329 or .A:330 or .A:345 or .A:349 or .A:435 or .A:439 or .A:442 or .A:449 or .A:457; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: tert-butyl (2'R,3R)-2'-[3-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate | Ligand Info | |||||
| Structure Description | Human LXR-beta in complex with an agonist | PDB:6K9G | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [8] |
| PDB Sequence |
LTAAQELMIQ
229 QLVAAQLQCN239 KRSFSDQPKV249 TPWPLGADPA259 SGSASQQRFA269 HFTELAIISV 279 QEIVDFAKQV289 PGFLQLGRED299 QIALLKASTI309 EIMLLETARR319 YNHETECITF 329 LKDFTYSKDD339 FHRAGLQVEF349 INPIFEFSRA359 MRRLGLDDAE369 YALLIAINIF 379 SADRPNVQEP389 GRVEALQQPY399 VEALLSYTRI409 KRPQDQLRFP419 RMLMKLVSLR 429 TLSSVHSEQV439 FALRLQDKKL449 PPLLSEIWDH468 KILHRLLQD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D3R or .D3R2 or .D3R3 or :3D3R;style chemicals stick;color identity;select .A:242 or .A:268 or .A:271 or .A:272 or .A:274 or .A:275 or .A:277 or .A:278 or .A:281 or .A:309 or .A:312 or .A:313 or .A:315 or .A:316 or .A:319 or .A:327 or .A:329 or .A:330 or .A:340 or .A:345 or .A:350 or .A:353 or .A:354 or .A:435 or .A:438 or .A:439 or .A:442 or .A:449 or .A:453 or .A:457; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER242
4.990
PHE268
3.799
PHE271
3.588
THR272
3.895
LEU274
3.149
ALA275
3.933
ILE277
4.430
SER278
2.581
GLU281
3.025
ILE309
3.766
MET312
3.813
LEU313
3.759
GLU315
3.774
THR316
3.403
ARG319
3.467
|
|||||
| Ligand Name: tert-butyl (2'S,3S)-2-oxo-2'-propan-2-ylspiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate | Ligand Info | |||||
| Structure Description | Human LXR-beta in complex with an agonist | PDB:6K9M | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [10] |
| PDB Sequence |
QLTAAQELMI
228 QQLVAAQLQC238 NKRSFSDPKV249 TPWPSASQQR267 FAHFTELAII277 SVQEIVDFAK 287 QVPGFLQLGR297 EDQIALLKAS307 TIEIMLLETA317 RRYNHETECI327 TFLKDFTYSK 337 DDFHRAGLQV347 EFINPIFEFS357 RAMRRLGLDD367 AEYALLIAIN377 IFSADRPNVQ 387 EPGRVEALQQ397 PYVEALLSYT407 RIKRPQDQLR417 FPRMLMKLVS427 LRTLSSVHSE 437 QVFALRLQDK447 KLPPLLSEIW457 DVHKILHRLL475 QD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D43 or .D432 or .D433 or :3D43;style chemicals stick;color identity;select .A:268 or .A:271 or .A:272 or .A:274 or .A:275 or .A:309 or .A:312 or .A:313 or .A:327 or .A:329 or .A:335 or .A:340 or .A:345 or .A:349 or .A:353 or .A:435 or .A:438 or .A:439 or .A:442 or .A:449 or .A:457; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE268
4.455
PHE271
3.059
THR272
4.499
LEU274
3.965
ALA275
3.177
ILE309
4.075
MET312
3.691
LEU313
4.974
ILE327
3.908
PHE329
3.211
TYR335
3.305
|
|||||
| Ligand Name: 2-Chloro-4-{1'-[(2r)-2-Hydroxy-3-Methyl-2-(Trifluoromethyl)butanoyl]-4,4'-Bipiperidin-1-Yl}-N,N-Dimethylbenzamide | Ligand Info | |||||
| Structure Description | Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease | PDB:5HJP | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [11] |
| PDB Sequence |
GVQLTAAQEL
226 MIQQLVAAQL236 QCNKRSFSDQ246 PKVTPWPADP258 ASGSASQQRF268 AHFTELAIIS 278 VQEIVDFAKQ288 VPGFLQLGRE298 DQIALLKAST308 IEIMLLETAR318 RYNHETECIT 328 FLKDFTYSKD338 DFHRAGLQVE348 FINPIFEFSR358 AMRRLGLDDA368 EYALLIAINI 378 FSADRPNVQE388 PGRVEALQQP398 YVEALLSYTR408 IKRPQDQLRF418 PRMLMKLVSL 428 RTLSSVHSEQ438 VFALRLQDKK448 LPPLLSEIWD458 VHEGSGSGSH468 KILHRLLQD |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .668 or .6682 or .6683 or :3668;style chemicals stick;color identity;select .B:239 or .B:242 or .B:243 or .B:268 or .B:271 or .B:272 or .B:274 or .B:275 or .B:277 or .B:278 or .B:281 or .B:309 or .B:312 or .B:313 or .B:315 or .B:316 or .B:319 or .B:328 or .B:329 or .B:330 or .B:345 or .B:349 or .B:435 or .B:438 or .B:442 or .B:449 or .B:453 or .B:457; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN239
3.535
SER242
3.384
PHE243
4.094
PHE268
3.882
PHE271
3.764
THR272
3.491
LEU274
3.498
ALA275
3.484
ILE277
3.690
SER278
3.780
GLU281
3.292
ILE309
3.890
MET312
3.595
LEU313
4.925
|
|||||
| Ligand Name: 1,1,1,3,3,3-Hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-OL | Ligand Info | |||||
| Structure Description | HUMAN LXR BETA HORMONE RECEPTOR COMPLEXED WITH T0901317 COMPLEX | PDB:1PQ9 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [5] |
| PDB Sequence |
LTAAQELMIQ
229 QLVAAQLQCN239 KRSFSDQPKV249 TPWPRDARQQ266 RFAHFTELAI276 ISVQEIVDFA 286 KQVPGFLQLG296 REDQIALLKA306 STIEIMLLET316 ARRYNHETEC326 ITFLKDFTYS 336 KDDFHRAGLQ346 VEFINPIFEF356 SRAMRRLGLD366 DAEYALLIAI376 NIFSADRPNV 386 QEPGRVEALQ396 QPYVEALLSY406 TRIKRPQDQL416 RFPRMLMKLV426 SLRTLSSVHS 436 EQVFALRLQD446 KKLPPLLSEI456 WD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .44B or .44B2 or .44B3 or :344B;style chemicals stick;color identity;select .A:268 or .A:271 or .A:272 or .A:275 or .A:309 or .A:312 or .A:313 or .A:316 or .A:340 or .A:345 or .A:349 or .A:353 or .A:435 or .A:438 or .A:439 or .A:442 or .A:449 or .A:453 or .A:457; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Benzenesulfonic Acid | Ligand Info | |||||
| Structure Description | HUMAN LXR BETA HORMONE RECEPTOR COMPLEXED WITH T0901317 COMPLEX | PDB:1PQ9 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [5] |
| PDB Sequence |
LTAAQELMIQ
229 QLVAAQLQCN239 KRSFSDQPKV249 TPWPRDARQQ266 RFAHFTELAI276 ISVQEIVDFA 286 KQVPGFLQLG296 REDQIALLKA306 STIEIMLLET316 ARRYNHETEC326 ITFLKDFTYS 336 KDDFHRAGLQ346 VEFINPIFEF356 SRAMRRLGLD366 DAEYALLIAI376 NIFSADRPNV 386 QEPGRVEALQ396 QPYVEALLSY406 TRIKRPQDQL416 RFPRMLMKLV426 SLRTLSSVHS 436 EQVFALRLQD446 KKLPPLLSEI456 WD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BNS or .BNS2 or .BNS3 or :3BNS;style chemicals stick;color identity;select .A:271 or .A:274 or .A:275 or .A:278 or .A:312 or .A:316 or .A:319 or .A:327 or .A:329 or .A:335 or .A:340; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(2-Chloro-6-Fluorobenzyl)-1-Methyl-N-{[3'-(Methylsulfonyl)biphenyl-4-Yl]methyl}-1h-Imidazole-4-Sulfonamide | Ligand Info | |||||
| Structure Description | X-ray crystal structure of a Potent Liver X Receptor Modulator | PDB:3L0E | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [12] |
| PDB Sequence |
QLTAAQELMI
228 QQLVAAQLQS238 NKRSFSDQPK248 VTPWPLGADP258 QSRDARQQRF268 AHFTELAIIS 278 VQEIVDFAKQ288 VPGFLQLGRE298 DQIALLKAST308 IEIMLLETAR318 RYNHETESIT 328 FLKDFTYSKD338 DFHRAGLQVE348 FINPIFEFSR358 AMSSLGLDDA368 EYALLIAINI 378 FSADRPNVQE388 PGRVEALQQP398 YVEALLSYTR408 IKRPQDQLRF418 PRMLMKLVSL 428 RTLSSVHSEQ438 VFALRLADAA448 LPPLLSEIWD458 VHE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G58 or .G582 or .G583 or :3G58;style chemicals stick;color identity;select .A:268 or .A:271 or .A:272 or .A:274 or .A:275 or .A:277 or .A:278 or .A:281 or .A:309 or .A:312 or .A:313 or .A:315 or .A:316 or .A:319 or .A:328 or .A:329 or .A:330 or .A:340 or .A:343 or .A:344 or .A:345 or .A:349 or .A:353 or .A:435 or .A:438 or .A:442 or .A:449 or .A:453 or .A:457; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE268
3.238
PHE271
3.526
THR272
3.634
LEU274
3.411
ALA275
3.289
ILE277
3.941
SER278
3.533
GLU281
4.242
ILE309
3.099
MET312
3.673
LEU313
4.029
GLU315
3.721
THR316
3.262
ARG319
2.986
THR328
4.917
|
|||||
| Ligand Name: 4-{3-[3-(Methylsulfonyl)phenoxy]phenyl}-8-(Trifluoromethyl)quinoline | Ligand Info | |||||
| Structure Description | Complex Structure of LXR with an agonist | PDB:3KFC | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [13] |
| PDB Sequence |
LTAAQELMIQ
229 QLVAAQLQCN239 KRSFSDQPKV249 TPWPLGDARQ265 QRFAHFTELA275 IISVQEIVDF 285 AKQVPGFLQL295 GREDQIALLK305 ASTIEIMLLE315 TARRYNHETE325 CITFLKDFTY 335 SKDDFHRAGL345 QVEFINPIFE355 FSRAMRRLGL365 DDAEYALLIA375 INIFSADRPN 385 VQEPGRVEAL395 QQPYVEALLS405 YTRIKRPQDQ415 LRFPRMLMKL425 VSLRTLSSVH 435 SEQVFALRLQ445 DKKLPPLLSE455 IWD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .61X or .61X2 or .61X3 or :361X;style chemicals stick;color identity;select .A:242 or .A:268 or .A:271 or .A:272 or .A:274 or .A:275 or .A:277 or .A:278 or .A:281 or .A:309 or .A:312 or .A:315 or .A:316 or .A:319 or .A:329 or .A:330 or .A:345 or .A:349 or .A:435 or .A:438 or .A:439 or .A:442 or .A:449 or .A:457; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER242
4.303
PHE268
3.869
PHE271
3.537
THR272
3.780
LEU274
3.399
ALA275
3.550
ILE277
3.451
SER278
3.419
GLU281
3.694
ILE309
3.705
MET312
3.351
GLU315
3.454
|
|||||
| Ligand Name: N-[4-(1,1,1,3,3,3-Hexafluoro-2-Hydroxypropan-2-Yl)phenyl]-N-Methylbenzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of LXR ligand binding domain in complex with full agonist 1 | PDB:4DK7 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [14] |
| PDB Sequence |
HQLTAAQELI
228 QQLVAAQLQC238 NKRSFSKVTP251 WPLSRDARQQ266 RFAHFTELAI276 ISVQEIVDFA 286 KQVPGFLQLG296 REDQIALLKA306 STIEILLETA317 RRYNHETECI327 TFLKDFTYSK 337 DDFHRAGLQV347 EFINPIFEFS357 RARRLGLDDA368 EYALLIAINI378 FSADRPNVQE 388 PGRVEALQQP398 YVEALLSYTR408 IKRPQDQLRF418 PRLKLVSLRT430 LSSVHSEQVF 440 ALRLQDKKLP450 PLLSEIWDV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0KS or .0KS2 or .0KS3 or :30KS;style chemicals stick;color identity;select .A:268 or .A:271 or .A:272 or .A:274 or .A:275 or .A:278 or .A:309 or .A:313 or .A:316 or .A:319 or .A:327 or .A:329 or .A:340 or .A:345 or .A:349 or .A:353 or .A:435 or .A:438 or .A:439 or .A:442 or .A:449 or .A:453 or .A:457; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE268
4.255
PHE271
3.705
THR272
3.477
LEU274
3.715
ALA275
3.034
SER278
3.475
ILE309
3.746
LEU313
3.402
THR316
2.762
ARG319
4.905
ILE327
4.984
PHE329
3.502
|
|||||
| Ligand Name: Selenomethionine | Ligand Info | |||||
| Structure Description | Crystal structure of LXR ligand binding domain in complex with full agonist 1 | PDB:4DK7 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [14] |
| PDB Sequence |
HQLTAAQELI
228 QQLVAAQLQC238 NKRSFSKVTP251 WPLSRDARQQ266 RFAHFTELAI276 ISVQEIVDFA 286 KQVPGFLQLG296 REDQIALLKA306 STIEILLETA317 RRYNHETECI327 TFLKDFTYSK 337 DDFHRAGLQV347 EFINPIFEFS357 RARRLGLDDA368 EYALLIAINI378 FSADRPNVQE 388 PGRVEALQQP398 YVEALLSYTR408 IKRPQDQLRF418 PRLKLVSLRT430 LSSVHSEQVF 440 ALRLQDKKLP450 PLLSEIWDV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MSE or .MSE2 or .MSE3 or :3MSE;style chemicals stick;color identity;select .A:217 or .A:219 or .A:220 or .A:222 or .A:223 or .A:224 or .A:225 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:275 or .A:278 or .A:279 or .A:282 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:313 or .A:314 or .A:315 or .A:316 or .A:317 or .A:356 or .A:357 or .A:358 or .A:359 or .A:361 or .A:362 or .A:363 or .A:364 or .A:365 or .A:369 or .A:370 or .A:372 or .A:373 or .A:398 or .A:399 or .A:402 or .A:403 or .A:407 or .A:409 or .A:416 or .A:417 or .A:418 or .A:419 or .A:420 or .A:422 or .A:424 or .A:425 or .A:426 or .A:427 or .A:457; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS217
1.334
GLN219
1.333
LEU220
4.681
ALA222
4.865
ALA223
2.982
GLN224
3.348
GLU225
3.492
LEU226
1.330
ILE228
1.327
GLN229
3.381
GLN230
3.427
LEU231
3.255
ALA275
4.487
SER278
3.684
VAL279
4.258
ILE282
3.837
SER307
4.913
THR308
2.948
ILE309
3.489
GLU310
3.308
ILE311
1.325
LEU313
1.325
LEU314
3.315
GLU315
3.216
THR316
2.765
ALA317
3.590
PHE356
2.804
SER357
3.461
ARG358
3.306
ALA359
1.330
ARG361
1.335
ARG362
3.231
LEU363
2.857
GLY364
3.211
LEU365
3.239
GLU369
4.172
TYR370
3.768
LEU372
4.553
LEU373
4.043
PRO398
3.741
TYR399
3.717
ALA402
3.690
LEU403
3.562
THR407
3.235
ILE409
3.672
LEU416
4.925
ARG417
2.995
PHE418
3.333
PRO419
2.738
ARG420
1.328
LEU422
1.329
LYS424
1.333
LEU425
3.219
VAL426
3.062
SER427
3.252
TRP457
3.096
|
|||||
| Ligand Name: N-Methyl-N-(4-{(1s)-2,2,2-Trifluoro-1-Hydroxy-1-[1-(2-Methoxyethyl)-1h-Pyrrol-2-Yl]ethyl}phenyl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of LXR ligand binding domain in complex with partial agonist 5 | PDB:4DK8 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [14] |
| PDB Sequence |
MQLTAAQELM
227 IQQLVAAQLQ237 CNKRSFSKVT250 PWPQSRDARQ265 QRFAHFTELA275 IISVQEIVDF 285 AKQVPGFLQL295 GREDQIALLK305 ASTIEIMLLE315 TARRYNHETE325 CITFLKDFTY 335 SKDDFHRAGL345 QVEFINPIFE355 FSRAMRRLGL365 DDAEYALLIA375 INIFSADRPN 385 VQEPGRVEAL395 QQPYVEALLS405 YTRIKRPQDQ415 LRFPRMLMKL425 VSLRTLSSVH 435 SEQVFALRLQ445 DKKLPPLLSE455 IWD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0KT or .0KT2 or .0KT3 or :30KT;style chemicals stick;color identity;select .A:268 or .A:271 or .A:272 or .A:274 or .A:275 or .A:278 or .A:309 or .A:312 or .A:313 or .A:316 or .A:319 or .A:327 or .A:329 or .A:335 or .A:340 or .A:343 or .A:344 or .A:345 or .A:349 or .A:353 or .A:435 or .A:438 or .A:439 or .A:442 or .A:449 or .A:453 or .A:457; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE268
3.740
PHE271
3.309
THR272
3.740
LEU274
3.844
ALA275
3.838
SER278
3.694
ILE309
4.144
MET312
3.596
LEU313
3.372
THR316
2.897
ARG319
3.978
ILE327
4.908
PHE329
3.114
TYR335
4.194
|
|||||
| Ligand Name: 3-(4-Phenylbutylamino)-1,4-bis(phenylmethyl)pyrrole-2,5-dione | Ligand Info | |||||
| Structure Description | LXRbeta ligand binding domain in complex with small molecule inhibitors | PDB:6S5K | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [15] |
| PDB Sequence |
QLTAAQELMI
228 QQLVAAQLQC238 NKRSFSARQQ266 RFAHFTELAI276 ISVQEIVDFA286 KQVPGFLQLG 296 REDQIALLKA306 STIEIMLLET316 ARRYNHETEC326 ITFLKDFTYS336 KDDFHRAGLQ 346 VEFINPIFEF356 SRAMRRLGLD366 DAEYALLIAI376 NIFSADRPNV386 QEPGRVEALQ 396 QPYVEALLSY406 TRIKRPQDQL416 RFPRMLMKLV426 SLRTLSSVHS436 EQVFALRLQD 446 KKLPPLLSEI456 WDV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KWE or .KWE2 or .KWE3 or :3KWE;style chemicals stick;color identity;select .A:243 or .A:268 or .A:271 or .A:272 or .A:274 or .A:275 or .A:278 or .A:309 or .A:312 or .A:313 or .A:315 or .A:316 or .A:319 or .A:329 or .A:340 or .A:343 or .A:344 or .A:345 or .A:349 or .A:353 or .A:435 or .A:438 or .A:439 or .A:442 or .A:449 or .A:453 or .A:457; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE243
3.719
PHE268
3.677
PHE271
3.082
THR272
3.193
LEU274
3.967
ALA275
3.579
SER278
3.540
ILE309
3.828
MET312
3.941
LEU313
3.860
GLU315
3.684
THR316
3.346
ARG319
3.702
PHE329
3.577
|
|||||
| Ligand Name: 2-[5-Chloranyl-6-[4-[[1,1,3-tris(oxidanylidene)-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl]amino]piperidin-1-yl]pyridin-3-yl]ethanoic acid | Ligand Info | |||||
| Structure Description | LXRbeta ligand binding domain in comlpex with small molecule inhibitors | PDB:6S4N | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [15] |
| PDB Sequence |
QLTAAQELMI
228 QQLVAAQLQC238 NKRSFSDQPK248 VTPWPSRDAR264 QQRFAHFTEL274 AIISVQEIVD 284 FAKQVPGFLQ294 LGREDQIALL304 KASTIEIMLL314 ETARRYNHET324 ECITFLKDFT 334 YSKDDFHRAG344 LQVEFINPIF354 EFSRAMRRLG364 LDDAEYALLI374 AINIFSADRP 384 NVQEPGRVEA394 LQQPYVEALL404 SYTRIKRPQD414 QLRFPRMLMK424 LVSLRTLSSV 434 HSEQVFALRL444 QDKKLPPLLS454 EIWDV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KUW or .KUW2 or .KUW3 or :3KUW;style chemicals stick;color identity;select .D:225 or .D:226 or .D:229 or .D:230 or .D:233 or .D:239 or .D:242 or .D:268 or .D:271 or .D:272 or .D:274 or .D:275 or .D:277 or .D:278 or .D:279 or .D:281 or .D:283 or .D:286 or .D:287 or .D:292 or .D:293 or .D:297 or .D:300 or .D:301 or .D:304 or .D:305 or .D:308 or .D:309 or .D:312 or .D:313 or .D:315 or .D:316 or .D:319 or .D:328 or .D:329 or .D:330 or .D:340 or .D:345 or .D:349 or .D:353 or .D:435 or .D:438 or .D:439 or .D:442 or .D:449 or .D:452 or .D:453 or .D:455 or .D:456 or .D:457; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU225
3.959
LEU226
3.401
GLN229
2.734
GLN230
4.308
ALA233
3.455
ASN239
3.026
SER242
4.883
PHE268
3.966
PHE271
3.203
THR272
3.467
LEU274
3.482
ALA275
3.716
ILE277
4.774
SER278
3.810
VAL279
3.421
GLU281
3.968
VAL283
3.562
ALA286
4.964
LYS287
2.647
PHE292
3.564
LEU293
4.078
ARG297
4.221
GLN300
3.026
ILE301
3.429
LEU304
3.541
LYS305
3.557
THR308
3.821
ILE309
3.617
MET312
3.219
LEU313
3.686
GLU315
3.718
THR316
3.430
ARG319
2.822
THR328
4.587
PHE329
3.290
LEU330
2.886
PHE340
3.792
LEU345
3.426
PHE349
3.491
ILE353
3.871
HIS435
2.978
GLN438
4.353
VAL439
4.476
LEU442
3.628
LEU449
3.939
LEU452
3.868
LEU453
4.612
GLU455
3.247
ILE456
3.578
TRP457
3.449
|
|||||
| Ligand Name: Benzeneacetic acid,4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)-4-quinolinyl]phenoxy]methyl]- | Ligand Info | |||||
| Structure Description | LXRbeta ligand binding domain in comlpex with small molecule inhibitors | PDB:6S4T | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [15] |
| PDB Sequence |
QLTAAQELMI
228 QQLVAAQLQC238 NKRSFSKVTP251 WPLGADPQSR261 DARQQRFAHF271 TELAIISVQE 281 IVDFAKQVPG291 FLQLGREDQI301 ALLKASTIEI311 MLLETARRYN321 HETECITFLK 331 DFTYSKDDFH341 RAGLQVEFIN351 PIFEFSRAMR361 RLGLDDAEYA371 LLIAINIFSA 381 DRPNVQEPGR391 VEALQQPYVE401 ALLSYTRIKR411 PQDQLRFPRM421 LMKLVSLRTL 431 SSVHSEQVFA441 LRLQDKKLPP451 LLSEIWDV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KVB or .KVB2 or .KVB3 or :3KVB;style chemicals stick;color identity;select .A:239 or .A:243 or .A:268 or .A:271 or .A:272 or .A:274 or .A:275 or .A:277 or .A:278 or .A:279 or .A:280 or .A:281 or .A:283 or .A:287 or .A:292 or .A:297 or .A:300 or .A:301 or .A:304 or .A:305 or .A:308 or .A:309 or .A:312 or .A:313 or .A:315 or .A:316 or .A:319 or .A:328 or .A:329 or .A:330 or .A:340 or .A:345 or .A:349 or .A:353 or .A:435 or .A:438 or .A:439 or .A:442 or .A:449 or .A:452 or .A:453 or .A:456 or .A:457; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN239
2.868
PHE243
4.623
PHE268
4.071
PHE271
3.637
THR272
3.687
LEU274
3.424
ALA275
3.821
ILE277
4.671
SER278
3.622
VAL279
3.539
GLN280
3.908
GLU281
3.721
VAL283
3.612
LYS287
3.211
PHE292
4.311
ARG297
3.927
GLN300
3.454
ILE301
3.408
LEU304
3.501
LYS305
3.716
THR308
3.471
ILE309
4.079
|
|||||
| Ligand Name: 6-[4-[[3-oxidanyl-1,1-bis(oxidanylidene)-5-phenyl-2-propan-2-yl-3~{H}-1,2-thiazol-4-yl]amino]butyl]pyridine-2-sulfonamide | Ligand Info | |||||
| Structure Description | LXRbeta ligand binding domain in comlpex with small molecule inhibitors | PDB:6S4U | ||||
| Method | X-ray diffraction | Resolution | 2.81 Å | Mutation | No | [15] |
| PDB Sequence |
QLTAAQELMI
228 QQLVAAQLQC238 NKRSFSDQPK248 VTPWPQSRDA263 RQQRFAHFTE273 LAIISVQEIV 283 DFAKQVPGFL293 QLGREDQIAL303 LKASTIEIML313 LETARRYNHE323 TECITFLKDF 333 TYSKDDFHRA343 GLQVEFINPI353 FEFSRAMRRL363 GLDDAEYALL373 IAINIFSADR 383 PNVQEPGRVE393 ALQQPYVEAL403 LSYTRIKRPQ413 DQLRFPRMLM423 KLVSLRTLSS 433 VHSEQVFALR443 LQDKKLPPLL453 SEIWDV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KVK or .KVK2 or .KVK3 or :3KVK;style chemicals stick;color identity;select .A:239 or .A:242 or .A:268 or .A:271 or .A:272 or .A:274 or .A:275 or .A:277 or .A:278 or .A:281 or .A:309 or .A:312 or .A:313 or .A:315 or .A:316 or .A:319 or .A:328 or .A:329 or .A:330 or .A:340 or .A:345 or .A:349 or .A:353 or .A:435 or .A:438 or .A:442 or .A:449 or .A:453 or .A:457; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN239
3.925
SER242
4.809
PHE268
3.926
PHE271
2.999
THR272
3.649
LEU274
3.573
ALA275
3.607
ILE277
4.573
SER278
3.173
GLU281
2.863
ILE309
3.741
MET312
3.502
LEU313
4.037
GLU315
3.692
THR316
3.265
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Liver X receptor (LXR) partial agonists: biaryl pyrazoles and imidazoles displaying a preference for LXRbeta. Bioorg Med Chem Lett. 2015 Jan 15;25(2):372-7. | ||||
| REF 2 | Discovery of Highly Potent Liver X Receptor beta Agonists. ACS Med Chem Lett. 2016 Oct 23;7(12):1207-1212. | ||||
| REF 3 | Discovery of a Novel, Orally Efficacious Liver X Receptor (LXR) beta Agonist. J Med Chem. 2016 Apr 14;59(7):3264-71. | ||||
| REF 4 | Crystal structure of the human liver X receptor beta ligand-binding domain in complex with a synthetic agonist. J Mol Biol. 2003 Dec 12;334(5):853-61. | ||||
| REF 5 | 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. | ||||
| REF 6 | X-ray crystal structure of the liver X receptor beta ligand binding domain: regulation by a histidine-tryptophan switch. J Biol Chem. 2003 Jul 18;278(29):27138-43. | ||||
| REF 7 | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core. Bioorg Med Chem Lett. 2016 Oct 15;26(20):5044-5050. | ||||
| REF 8 | Discovery of new LXRbeta agonists as glioblastoma inhibitors. Eur J Med Chem. 2020 May 15;194:112240. | ||||
| REF 9 | Identify liver X receptor beta modulator building blocks by developing a fluorescence polarization-based competition assay. Eur J Med Chem. 2019 Sep 15;178:458-467. | ||||
| REF 10 | Discovery of novel liver X receptor inverse agonists as lipogenesis inhibitors. Eur J Med Chem. 2020 Nov 15;206:112793. | ||||
| REF 11 | Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease. J Med Chem. 2016 Apr 14;59(7):3489-98. | ||||
| REF 12 | Discovery of tertiary sulfonamides as potent liver X receptor antagonists. J Med Chem. 2010 Apr 22;53(8):3412-6. | ||||
| REF 13 | 4-(3-Aryloxyaryl)quinoline sulfones are potent liver X receptor agonists. Bioorg Med Chem Lett. 2010 Jan 1;20(1):209-12. | ||||
| REF 14 | Discovery of a new binding mode for a series of liver X receptor agonists. Bioorg Med Chem Lett. 2012 Apr 1;22(7):2407-10. | ||||
| REF 15 | Structural analysis identifies an escape route from the adverse lipogenic effects of liver X receptor ligands. Commun Biol. 2019 Nov 22;2:431. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.