Structure of PDB 4ypq Chain A Binding Site BS01

Receptor Information
>4ypq Chain A (length=243) 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
KLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
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 chain4ypq 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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PDB4ypq Identification of an allosteric binding site for ROR gamma t inhibition.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		W317 L324 T325 I328 Q329 L483 Q484 Q487 A496 A497 F498 L505 F506
Binding residue
(residue number reindexed from 1)		W53 L60 T61 I64 Q65 L219 Q220 Q223 A232 A233 F234 L241 F242
Annotation score1
Binding affinityMOAD: ic50=7nM
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:4ypq, PDBe:4ypq, PDBj:4ypq
PDBsum4ypq
PubMed26640126
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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