Structure of PDB 6t4x Chain A Binding Site BS02

Receptor Information
>6t4x 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 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 chain6t4x Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6t4x Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
Resolution1.48 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)		L58 T59 I62 Q63 L87 K88 M92 L217 Q218 A230 A231 F232 Y236 L239 F240
Annotation score1
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:6t4x, PDBe:6t4x, PDBj:6t4x
PDBsum6t4x
PubMed33536342
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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