Structure of PDB 6nwt Chain C Binding Site BS01

Receptor Information
>6nwt Chain C (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMW
EMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVR
MCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSE
DEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILA
KLPPKGKLRSLCSQHVERLQQAAFPPLYKELFSGN
Ligand information
Ligand IDL7P
InChIInChI=1S/C26H24F7N3O/c27-23-15-21(24(37,25(28,29)30)26(31,32)33)5-6-22(23)20-3-1-18(2-4-20)16-35-11-13-36(14-12-35)17-19-7-9-34-10-8-19/h1-10,15,37H,11-14,16-17H2
InChIKeyKVHKWAZUPPBMLL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(O)(C(F)(F)F)(c4cc(F)c(c3ccc(CN1CCN(CC1)Cc2ccncc2)cc3)cc4)C(F)(F)F
CACTVS 3.385OC(c1ccc(c(F)c1)c2ccc(CN3CCN(CC3)Cc4ccncc4)cc2)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCN(CC2)Cc3ccncc3)c4ccc(cc4F)C(C(F)(F)F)(C(F)(F)F)O
FormulaC26 H24 F7 N3 O
Name1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4'-({4-[(pyridin-4-yl)methyl]piperazin-1-yl}methyl)[1,1'-biphenyl]-4-yl]propan-2-ol
ChEMBLCHEMBL2137199
DrugBank
ZINCZINC000095571083
PDB chain6nwt Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nwt HDX-MS reveals structural determinants for ROR gamma hyperactivation by synthetic agonists.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		Q286 C320 H323 L324 R364 M365 R367 V376 F377 L391 C393 L396 H479 R482
Binding residue
(residue number reindexed from 1)		Q22 C56 H59 L60 R100 M101 R103 V112 F113 L127 C129 L132 H215 R218
Annotation score1
Binding affinityBindingDB: IC50=3540nM,EC50=320nM,Ki=105nM
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:6nwt, PDBe:6nwt, PDBj:6nwt
PDBsum6nwt
PubMed31172947
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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