Structure of PDB 5x8x Chain A Binding Site BS02

Receptor Information
>5x8x 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 ID82O
InChIInChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
InChIKeyNRAQMBSBKYAKMR-DVKRWUGUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)C)NC(=O)C2CN(CC2c3nnc(n3C4CC4)C5CC(C5)CC(C)C)C(=O)C
CACTVS 3.385CC(C)C[CH]1C[CH](C1)c2nnc([CH]3CN(C[CH]3C(=O)Nc4ccc(C)cc4C)C(C)=O)n2C5CC5
CACTVS 3.385CC(C)C[C@@H]1C[C@@H](C1)c2nnc([C@H]3CN(C[C@@H]3C(=O)Nc4ccc(C)cc4C)C(C)=O)n2C5CC5
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)C)NC(=O)[C@H]2CN(C[C@@H]2c3nnc(n3C4CC4)C5CC(C5)CC(C)C)C(=O)C
FormulaC28 H39 N5 O2
Name(3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-ethanoyl-pyrrolidine-3-carboxamide
ChEMBLCHEMBL3774855
DrugBank
ZINC
PDB chain5x8x 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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PDB5x8x Ternary complex of human ROR gamma ligand-binding domain, inverse agonist and SMRT peptide shows a unique mechanism of corepressor recruitment
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Q286 C320 H323 A327 M365 A368 V376 F377 F401
Binding residue
(residue number reindexed from 1)		Q21 C55 H58 A62 M100 A103 V111 F112 F136
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:5x8x, PDBe:5x8x, PDBj:5x8x
PDBsum5x8x
PubMed28493531
UniProtG1RH57

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