Structure of PDB 7luk Chain A Binding Site BS01

Receptor Information
>7luk Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSM
WEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLV
RMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFS
EDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSIL
AKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSKILHRL
LQE
Ligand information
Ligand IDYDY
InChIInChI=1S/C26H26F8N2O6S2/c1-22(38,13-43(2,39)40)21(37)36-19-11-12-23(44(41,42)15-5-3-14(27)4-6-15)16(19)7-9-18-17(23)8-10-20(35-18)24(28,25(29,30)31)26(32,33)34/h3-6,8,10,16,19,38H,7,9,11-13H2,1-2H3,(H,36,37)/t16-,19+,22+,23-/m0/s1
InChIKeyABWRUZQNZVGUGR-SYMSJMEQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C](O)(C[S](C)(=O)=O)C(=O)N[CH]1CC[C]2([CH]1CCc3nc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7CC(CS(=O)(=O)C)(C(=O)NC1CCC2(C1CCc3c2ccc(n3)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c4ccc(cc4)F)O
OpenEye OEToolkits 2.0.7C[C@@](CS(=O)(=O)C)(C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3c2ccc(n3)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c4ccc(cc4)F)O
CACTVS 3.385C[C@@](O)(C[S](C)(=O)=O)C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3nc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
ACDLabs 12.01c1(C(C(F)(F)F)(F)C(F)(F)F)nc2c(cc1)C3(C(CC2)C(CC3)NC(=O)C(C)(CS(C)(=O)=O)O)S(c4ccc(F)cc4)(=O)=O
FormulaC26 H26 F8 N2 O6 S2
Name(2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide
ChEMBLCHEMBL4760466
DrugBank
ZINC
PDB chain7luk Chain A Residue 4000 [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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PDB7luk Azatricyclic Inverse Agonists of ROR gamma t That Demonstrate Efficacy in Models of Rheumatoid Arthritis and Psoriasis.
Resolution2.087 Å
Binding residue
(original residue number in PDB)		W317 C320 H323 L324 M365 F377 F378 F388 I397 F401 H479
Binding residue
(residue number reindexed from 1)		W54 C57 H60 L61 M102 F114 F115 F125 I134 F138 H216
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:7luk, PDBe:7luk, PDBj:7luk
PDBsum7luk
PubMed34055233
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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