Structure of PDB 4nie Chain A Binding Site BS04

Receptor Information
>4nie Chain A (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSM
WEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLV
RMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFS
EDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSIL
AKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFST
Ligand information
Ligand IDDMX
InChIInChI=1S/C12H19NO3S/c1-13(2,9-6-10-17(14,15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
InChIKeyMEJASPJNLSQOAG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N+](C)(CCCS(=O)(=O)[O-])Cc1ccccc1
ACDLabs 10.04[O-]S(=O)(=O)CCC[N+](C)(Cc1ccccc1)C
CACTVS 3.341C[N+](C)(CCC[S]([O-])(=O)=O)Cc1ccccc1
FormulaC12 H19 N O3 S
Name3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE
ChEMBL
DrugBank
ZINC
PDB chain4nie Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4nie Discovery of Tertiary Amine and Indole Derivatives as Potent ROR gamma t Inverse Agonists.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		W314 H490 I492 V493
Binding residue
(residue number reindexed from 1)		W51 H227 I229 V230
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:4nie, PDBe:4nie, PDBj:4nie
PDBsum4nie
PubMed24900774
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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