Structure of PDB 5k3n Chain B Binding Site BS01

Receptor Information
>5k3n Chain B (length=226) 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
KLPPKGKLRSLCSQHVERLQIFQHLH
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 B 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)		C320 H323 L324 L362 M365 F388 I400 H479
Binding residue
(residue number reindexed from 1)		C56 H59 L60 L98 M101 F124 I136 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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