Structure of PDB 6e3g Chain B Binding Site BS02

Receptor Information
>6e3g Chain B (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKS
MWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVL
VRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHF
SEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSI
LAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
Ligand information
Ligand IDHOJ
InChIInChI=1S/C26H27N3O5/c1-17(30)29-15-14-22-21(12-13-24(28-22)33-3)25(29)26(31)27-19-8-10-20(11-9-19)34-16-18-6-4-5-7-23(18)32-2/h4-13,25H,14-16H2,1-3H3,(H,27,31)/t25-/m1/s1
InChIKeyRNCVXSNHCXEILI-RUZDIDTESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n3c(ccc4C(C(Nc1ccc(cc1)OCc2ccccc2OC)=O)N(CCc34)C(C)=O)OC
OpenEye OEToolkits 2.0.6CC(=O)N1CCc2c(ccc(n2)OC)[C@@H]1C(=O)Nc3ccc(cc3)OCc4ccccc4OC
CACTVS 3.385COc1ccc2[CH](N(CCc2n1)C(C)=O)C(=O)Nc3ccc(OCc4ccccc4OC)cc3
OpenEye OEToolkits 2.0.6CC(=O)N1CCc2c(ccc(n2)OC)C1C(=O)Nc3ccc(cc3)OCc4ccccc4OC
CACTVS 3.385COc1ccc2[C@@H](N(CCc2n1)C(C)=O)C(=O)Nc3ccc(OCc4ccccc4OC)cc3
FormulaC26 H27 N3 O5
Name(5R)-6-acetyl-2-methoxy-N-{4-[(2-methoxyphenyl)methoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-5-carboxamide
ChEMBLCHEMBL4562603
DrugBank
ZINC
PDB chain6e3g Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6e3g Design, Synthesis, and Biological Evaluation of Retinoic Acid-Related Orphan Receptor gamma t (ROR gamma t) Agonist Structure-Based Functionality Switching Approach from In House ROR gamma t Inverse Agonist to ROR gamma t Agonist.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		W317 C320 L324 M358 V361 F377 F378 E379 F388 I400 H479
Binding residue
(residue number reindexed from 1)		W55 C58 L62 M96 V99 F115 F116 E117 F126 I138 H217
Annotation score1
Binding affinityMOAD: ic50=44nM
BindingDB: IC50=44nM,EC50=53nM
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:6e3g, PDBe:6e3g, PDBj:6e3g
PDBsum6e3g
PubMed30652849
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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