Structure of PDB 5c4u Chain A Binding Site BS01

Receptor Information
>5c4u 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 ID4Y7
InChIInChI=1S/C21H10ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-5-2-6-27-18(14)17(28-29)9-8-15(30)10(20(32)33)7-13(9)23/h1-8,30H,(H,32,33)
InChIKeyVYMOEMKHCRZWMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(F)c(cc1O)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccnc24
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)Cl)C(=O)n2c3cccnc3c(n2)c4cc(c(cc4F)C(=O)O)O)C(F)(F)F
ACDLabs 12.01c4cc(C(F)(F)F)c(C(n3nc(c1cc(c(C(=O)O)cc1F)O)c2ncccc23)=O)c(c4)Cl
FormulaC21 H10 Cl F4 N3 O4
Name4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid
ChEMBLCHEMBL5276516
DrugBank
ZINCZINC000263621155
PDB chain5c4u 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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PDB5c4u Identification of an allosteric binding site for ROR gamma t inhibition.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		L324 T325 I328 Q329 L483 Q484 Q487 A496 A497 F498 L501 Y502 L505 F506
Binding residue
(residue number reindexed from 1)		L58 T59 I62 Q63 L217 Q218 Q221 A230 A231 F232 L235 Y236 L239 F240
Annotation score1
Binding affinityMOAD: ic50=1.9nM
PDBbind-CN: -logKd/Ki=8.72,IC50=1.9nM
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:5c4u, PDBe:5c4u, PDBj:5c4u
PDBsum5c4u
PubMed26640126
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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