Structure of PDB 7kqj Chain A Binding Site BS01

Receptor Information
>7kqj Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSM
WEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLV
RMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFS
EDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSIL
AKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSKILHRL
LQE
Ligand information
Ligand IDZ8G
InChIInChI=1S/C26H25F8NO4S/c1-22(2,37)21(36)35-20-11-12-23(40(38,39)17-7-5-16(27)6-8-17)18-10-4-15(13-14(18)3-9-19(20)23)24(28,25(29,30)31)26(32,33)34/h4-8,10,13,19-20,37H,3,9,11-12H2,1-2H3,(H,35,36)/t19-,20+,23+/m0/s1
InChIKeyJZUVTKBHDNIOHD-MIZPHKNDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(O)C(=O)N[CH]1CC[C]2([CH]1CCc3cc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
CACTVS 3.385CC(C)(O)C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3cc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7CC(C)(C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3c2ccc(c3)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c4ccc(cc4)F)O
OpenEye OEToolkits 2.0.7CC(C)(C(=O)NC1CCC2(C1CCc3c2ccc(c3)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c4ccc(cc4)F)O
ACDLabs 12.01c1(C(C(F)(F)F)(F)C(F)(F)F)cc2c(cc1)C3(C(CC2)C(CC3)NC(=O)C(O)(C)C)S(=O)(c4ccc(cc4)F)=O
FormulaC26 H25 F8 N O4 S
NameN-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide
ChEMBLCHEMBL4761772
DrugBank
ZINC
PDB chain7kqj Chain A Residue 4000 [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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PDB7kqj Tricyclic-Carbocyclic ROR gamma t Inverse Agonists-Discovery of BMS-986313.
Resolution2.645 Å
Binding residue
(original residue number in PDB)		C320 H323 F378 I400 F401 H479
Binding residue
(residue number reindexed from 1)		C57 H60 F115 I137 F138 H216
Annotation score1
Binding affinityBindingDB: IC50=6.00nM
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:7kqj, PDBe:7kqj, PDBj:7kqj
PDBsum7kqj
PubMed33591748
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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