Structure of PDB 6sal Chain A Binding Site BS01

Receptor Information
>6sal Chain A (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWE
MWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRM
CRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSED
EIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLHKTHRQSILAK
LPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
Ligand information
Ligand IDL3E
InChIInChI=1S/C22H13ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-11,27H,(H,30,31)/b28-11+
InChIKeyLJVOVLBKDUEQOP-IPBVOBEMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2c(c(on2)c3cc[nH]c3)/C=N/c4ccc(cc4)C(=O)O)C(F)(F)F
CACTVS 3.385OC(=O)c1ccc(cc1)N=Cc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]cc4
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2c(c(on2)c3cc[nH]c3)C=Nc4ccc(cc4)C(=O)O)C(F)(F)F
FormulaC22 H13 Cl F3 N3 O3
Name4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain6sal 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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PDB6sal Ligand-Based Design of Allosteric Retinoic Acid Receptor-Related Orphan Receptor gamma t (ROR gamma t) Inverse Agonists.
Resolution1.61 Å
Binding residue
(original residue number in PDB)		L324 T325 I328 Q329 L353 K354 M358 L483 Q484 A496 A497 F498 Y502 L505 F506
Binding residue
(residue number reindexed from 1)		L59 T60 I63 Q64 L88 K89 M93 L218 Q219 A231 A232 F233 Y237 L240 F241
Annotation score1
Binding affinityMOAD: ic50=0.264uM
PDBbind-CN: -logKd/Ki=6.58,IC50=0.264uM
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:6sal, PDBe:6sal, PDBj:6sal
PDBsum6sal
PubMed31821760
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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