Structure of PDB 6tlq Chain A Binding Site BS02

Receptor Information
>6tlq Chain A (length=240) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMW
ERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCR
AYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEI
ALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLHKTHRQSILAKLP
PKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
Ligand information
Ligand IDMJE
InChIInChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27)
InChIKeyLDKVVDVRWBVBGM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc2c(s1)c(nn2C(=O)c3c(cccc3Cl)Cl)c4ccc(cc4)C(=O)O
CACTVS 3.385Cc1sc2c(c1)n(nc2c3ccc(cc3)C(O)=O)C(=O)c4c(Cl)cccc4Cl
FormulaC20 H12 Cl2 N2 O3 S
Name4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid
ChEMBLCHEMBL4435145
DrugBank
ZINC
PDB chain6tlq Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tlq Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
Resolution1.761 Å
Binding residue
(original residue number in PDB)		L324 T325 I328 Q329 M358 Q484 A496 A497 F498 L501 Y502 L505 F506
Binding residue
(residue number reindexed from 1)		L57 T58 I61 Q62 M91 Q217 A229 A230 F231 L234 Y235 L238 F239
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:6tlq, PDBe:6tlq, PDBj:6tlq
PDBsum6tlq
PubMed33536342
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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