Structure of PDB 5x8q Chain A Binding Site BS02

Receptor Information
>5x8q Chain A (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWE
MWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRM
CRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSED
EIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAK
LPPAGKLASLCSQHVERLQIFQHLHPIV
Ligand information
Ligand ID82R
InChIInChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1
InChIKeyBQNMOLSYHYSCMS-TUUYSWIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@@H](C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1
OpenEye OEToolkits 2.0.6CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CCC6C5(CCC(C6)O)C)O)C)C)OC1
CACTVS 3.385C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@H]3[C@@H]2C
CACTVS 3.385C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC[CH]6C[CH](O)CC[C]6(C)[CH]5C[CH](O)[C]4(C)[CH]3[CH]2C
FormulaC27 H44 O4
Name(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol;
rockogenin
ChEMBL
DrugBank
ZINCZINC000118913798
PDB chain5x8q Chain A Residue 9000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5x8q Ternary complex of human ROR gamma ligand-binding domain, inverse agonist and SMRT peptide shows a unique mechanism of corepressor recruitment
Resolution2.2 Å
Binding residue
(original residue number in PDB)		C285 Q286 C320 V361 R364 M365 F377
Binding residue
(residue number reindexed from 1)		C20 Q21 C55 V96 R99 M100 F112
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5x8q, PDBe:5x8q, PDBj:5x8q
PDBsum5x8q
PubMed28493531
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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