5KYA
Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core
Entity
Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
1 | A, E | Oxysterols receptor LXR-beta | polymer | 287 | 32457.0 | 2 | UniProt (P55055) Pfam (PF00104) In PDB | Homo sapiens (Human) | Liver X receptor beta,Nuclear receptor NER,Nuclear receptor subfamily 1 group H member 2,Ubiquitously-expressed nuclear receptor |
2 | B, F | Retinoic acid receptor RXR-beta | polymer | 256 | 28252.5 | 2 | UniProt (P28702) Pfam (PF00104) In PDB | Homo sapiens (Human) | Nuclear receptor subfamily 2 group B member 2,Retinoid X receptor beta |
3 | A, E | [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 | non-polymer | 481.5 | 2 | Chemie (6Y4) | |||
4 | water | water | 18.0 | 14 | Chemie (HOH) |
Sequence modifications
A, E: 210 - 461 (UniProt: P55055)
B, F: 293 - 528 (UniProt: P28702)
PDB | External Database | Details |
---|---|---|
Met 194 | - | initiating methionine |
Gly 195 | - | expression tag |
Ser 196 | - | expression tag |
Ser 197 | - | expression tag |
His 198 | - | expression tag |
His 199 | - | expression tag |
His 200 | - | expression tag |
His 201 | - | expression tag |
His 202 | - | expression tag |
His 203 | - | expression tag |
Ser 204 | - | expression tag |
Ser 205 | - | expression tag |
Gly 206 | - | expression tag |
Leu 207 | - | expression tag |
Val 208 | - | expression tag |
Pro 209 | - | expression tag |
Arg 210 | Gln 209 | conflict |
His 213 | Gly 212 | engineered mutation |
Met 214 | Glu 213 | engineered mutation |
Ala 259 | Gln 258 | engineered mutation |
Gly 261 | Arg 260 | engineered mutation |
Ser 262 | Asp 261 | engineered mutation |
Ser 264 | Arg 263 | engineered mutation |
Gly 462 | - | expression tag |
Ser 463 | - | expression tag |
Gly 464 | - | expression tag |
Ser 465 | - | expression tag |
Gly 466 | - | expression tag |
Ser 467 | - | expression tag |
His 468 | - | expression tag |
Lys 469 | - | expression tag |
Ile 470 | - | expression tag |
Leu 471 | - | expression tag |
His 472 | - | expression tag |
Arg 473 | - | expression tag |
Leu 474 | - | expression tag |
Leu 475 | - | expression tag |
Gln 476 | - | expression tag |
Asp 477 | - | expression tag |
Ser 478 | - | expression tag |
Ser 479 | - | expression tag |
Ser 480 | - | expression tag |
PDB | External Database | Details |
---|---|---|
His 292 | - | expression tag |
Met 293 | Gly 293 | engineered mutation |
Gly 529 | - | expression tag |
Ser 530 | - | expression tag |
Gly 531 | - | expression tag |
Ser 532 | - | expression tag |
Gly 533 | - | expression tag |
Ser 534 | - | expression tag |
His 535 | - | expression tag |
Lys 536 | - | expression tag |
Ile 537 | - | expression tag |
Leu 538 | - | expression tag |
His 539 | - | expression tag |
Arg 540 | - | expression tag |
Leu 541 | - | expression tag |
Leu 542 | - | expression tag |
Gln 543 | - | expression tag |
Asp 544 | - | expression tag |
Ser 545 | - | expression tag |
Ser 546 | - | expression tag |
Ser 547 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 4 |
Total formula weight | 121418.9 | |
Non-Polymers* | Number of molecules | 2 |
Total formula weight | 963.0 | |
All* | Total formula weight | 122381.9 |