Structure of PDB 6t4i Chain A Binding Site BS02

Receptor Information
>6t4i 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 chain6t4i Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6t4i Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		L324 T325 I328 Q329 K354 M358 L483 Q484 Q487 A496 A497 F498 Y502 L505 F506
Binding residue
(residue number reindexed from 1)		L58 T59 I62 Q63 K88 M92 L217 Q218 Q221 A230 A231 F232 Y236 L239 F240
Annotation score1
Binding affinityBindingDB: 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:6t4i, PDBe:6t4i, PDBj:6t4i
PDBsum6t4i
PubMed33536342
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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