Structure of PDB 5k3n Chain D Binding Site BS01

Receptor Information
>5k3n Chain D (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMW
EMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVR
MCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSE
DEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILA
KLPPKGKLRSLCSQHVERLQIFQHLHPI
Ligand information
Ligand ID6Q6
InChIInChI=1S/C25H31NO6/c1-15-7-16(2)13-26(12-15)24(28)11-19(17-5-6-21-22(8-17)32-14-31-21)25-20(27)9-18(29-3)10-23(25)30-4/h5-6,8-10,15-16,19,27H,7,11-14H2,1-4H3/t15-,16+,19-/m0/s1
InChIKeyYEKVAIMYYCZDLI-FCEWJHQRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(O)c([CH](CC(=O)N2C[CH](C)C[CH](C)C2)c3ccc4OCOc4c3)c(OC)c1
ACDLabs 12.01N1(CC(CC(C1)C)C)C(=O)CC(c2cc3c(cc2)OCO3)c4c(OC)cc(cc4O)OC
OpenEye OEToolkits 2.0.4C[C@@H]1C[C@@H](CN(C1)C(=O)C[C@@H](c2ccc3c(c2)OCO3)c4c(cc(cc4OC)OC)O)C
OpenEye OEToolkits 2.0.4CC1CC(CN(C1)C(=O)CC(c2ccc3c(c2)OCO3)c4c(cc(cc4OC)OC)O)C
CACTVS 3.385COc1cc(O)c([C@@H](CC(=O)N2C[C@H](C)C[C@H](C)C2)c3ccc4OCOc4c3)c(OC)c1
FormulaC25 H31 N O6
Name(3S)-3-(2H-1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
ChEMBL
DrugBank
ZINC
PDB chain5k3n Chain D Residue 600 [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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PDB5k3n Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with ML209
Resolution2.666 Å
Binding residue
(original residue number in PDB)		H323 M365 F388 H479
Binding residue
(residue number reindexed from 1)		H59 M101 F124 H215
Annotation score1
Binding affinityBindingDB: IC50=57nM
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:5k3n, PDBe:5k3n, PDBj:5k3n
PDBsum5k3n
PubMed
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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