Structure of PDB 5g43 Chain A Binding Site BS02

Receptor Information

>5g43 Chain A (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ENLYFQGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTG
YQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGA
MEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSL
SALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKT
HRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
GG

Ligand information

Ligand ID

5IM

InChI

InChI=1S/C8H13N3S/c9-7-6-12-8(10-7)11-4-2-1-3-5-11/h6H,1-5,9H2

InChIKey

UXCNXLNTJSYWJW-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1c(nc(s1)N2CCCCC2)N
CACTVS 3.385	Nc1csc(n1)N2CCCCC2

Formula

C8 H13 N3 S

Name

2-(1-PIPERIDINYL)-1,3-THIAZOL-4-AMINE

PDB chain

5g43 Chain A Residue 1510 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5g43 Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments.
Resolution	2.58 Å
Binding residue (original residue number in PDB)	C320 F388 Y502
Binding residue (residue number reindexed from 1)	C63 F131 Y245
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=3.70,Kd=200uM

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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Cellular Component

External links

PDB	RCSB:5g43, PDBe:5g43, PDBj:5g43
PDBsum	5g43
PubMed	27432277
UniProt	P51449\|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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