Structure of PDB 5c4t Chain A Binding Site BS01

Receptor Information
>5c4t 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 ID4Y6
InChIInChI=1S/C23H17ClF4N2O3/c1-22(21(32)33)10-8-12(9-11-22)19-18-15(25)6-3-7-16(18)30(29-19)20(31)17-13(23(26,27)28)4-2-5-14(17)24/h2-8H,9-11H2,1H3,(H,32,33)/t22-/m1/s1
InChIKeyICXVPFPYYBKMTL-JOCHJYFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@@]1(CCC(=CC1)c2c3c(cccc3F)n(n2)C(=O)c4c(cccc4Cl)C(F)(F)F)C(=O)O
ACDLabs 12.01Fc3c2c(C1=CCC(C)(C(=O)O)CC1)nn(c2ccc3)C(c4c(cccc4C(F)(F)F)Cl)=O
CACTVS 3.385C[C@@]1(CCC(=CC1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24)C(O)=O
OpenEye OEToolkits 1.9.2CC1(CCC(=CC1)c2c3c(cccc3F)n(n2)C(=O)c4c(cccc4Cl)C(F)(F)F)C(=O)O
CACTVS 3.385C[C]1(CCC(=CC1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24)C(O)=O
FormulaC23 H17 Cl F4 N2 O3
Name(1S)-4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-1-methylcyclohex-3-ene-1-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000263620545
PDB chain5c4t 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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PDB5c4t Identification of an allosteric binding site for ROR gamma t inhibition.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		L324 T325 I328 Q329 M358 L483 A496 A497 F498 L501 Y502 L505 F506
Binding residue
(residue number reindexed from 1)		L58 T59 I62 Q63 M92 L217 A230 A231 F232 L235 Y236 L239 F240
Annotation score1
Binding affinityMOAD: ic50=21.8nM
PDBbind-CN: -logKd/Ki=7.66,IC50=21.8nM
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:5c4t, PDBe:5c4t, PDBj:5c4t
PDBsum5c4t
PubMed26640126
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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