Structure of PDB 5ufo Chain A Binding Site BS01

Receptor Information
>5ufo Chain A (length=225) 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
KLPPKGKLRSLCSQHVERLQIFQHL
Ligand information
Ligand ID87J
InChIInChI=1S/C28H22ClF3N4O4S/c1-36-15-33-14-23(36)27(37,18-7-11-22(34-13-18)28(30,31)32)17-6-10-21-20(12-17)25(29)24(26(35-21)40-2)16-4-8-19(9-5-16)41(3,38)39/h4-15,37H,1-3H3/t27-/m0/s1
InChIKeyGBSZBTDJEFDZLG-MHZLTWQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1nc2ccc(cc2c(Cl)c1c3ccc(cc3)[S](C)(=O)=O)[C@](O)(c4ccc(nc4)C(F)(F)F)c5cncn5C
OpenEye OEToolkits 2.0.6Cn1cncc1C(c2ccc3c(c2)c(c(c(n3)OC)c4ccc(cc4)S(=O)(=O)C)Cl)(c5ccc(nc5)C(F)(F)F)O
CACTVS 3.385COc1nc2ccc(cc2c(Cl)c1c3ccc(cc3)[S](C)(=O)=O)[C](O)(c4ccc(nc4)C(F)(F)F)c5cncn5C
OpenEye OEToolkits 2.0.6Cn1cncc1[C@](c2ccc3c(c2)c(c(c(n3)OC)c4ccc(cc4)S(=O)(=O)C)Cl)(c5ccc(nc5)C(F)(F)F)O
ACDLabs 12.01c1cc(ccc1c3c(c2cc(ccc2nc3OC)C(c4ccc(C(F)(F)F)nc4)(c5cncn5C)O)Cl)S(C)(=O)=O
FormulaC28 H22 Cl F3 N4 O4 S
Name(S)-{4-chloro-2-methoxy-3-[4-(methylsulfonyl)phenyl]quinolin-6-yl}(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol
ChEMBL
DrugBank
ZINC
PDB chain5ufo Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ufo Identification and structure activity relationships of quinoline tertiary alcohol modulators of ROR gamma t.
Resolution2.802 Å
Binding residue
(original residue number in PDB)		L287 C320 H323 R364 M365 F377 F378 E379 F388 L396 H479
Binding residue
(residue number reindexed from 1)		L23 C56 H59 R100 M101 F113 F114 E115 F124 L132 H215
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.43,Kd=0.037uM
BindingDB: EC50=240nM,Kd=37nM
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:5ufo, PDBe:5ufo, PDBj:5ufo
PDBsum5ufo
PubMed28318945
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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