Structure of PDB 5c4o Chain A Binding Site BS01

Receptor Information
>5c4o Chain A (length=241) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEM
WERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMC
RAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDE
IALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLHKTHRQSILAKL
PPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
Ligand information
Ligand ID4F1
InChIInChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31)
InChIKeyDANLZOIRUUHIIX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n3(C(=O)c1c(Cl)cccc1C(F)(F)F)c4ccccc4c(c2ccc(cc2)C(O)=O)n3
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(nn2C(=O)c3c(cccc3Cl)C(F)(F)F)c4ccc(cc4)C(=O)O
CACTVS 3.385OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccccc24
FormulaC22 H12 Cl F3 N2 O3
Name4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid
ChEMBLCHEMBL3598140
DrugBank
ZINCZINC000145839845
PDB chain5c4o 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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PDB5c4o Identification of an allosteric binding site for ROR gamma t inhibition.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		L324 T325 I328 Q329 L483 Q484 Q487 A496 A497 F498 L501 L505 F506
Binding residue
(residue number reindexed from 1)		L58 T59 I62 Q63 L217 Q218 Q221 A230 A231 F232 L235 L239 F240
Annotation score1
Binding affinityMOAD: ic50=6.1nM
PDBbind-CN: -logKd/Ki=8.21,IC50=6.1nM
BindingDB: IC50=7.8nM,EC50=16nM
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:5c4o, PDBe:5c4o, PDBj:5c4o
PDBsum5c4o
PubMed26640126
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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