Structure of PDB 7jtm Chain A Binding Site BS01

Receptor Information
>7jtm 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 IDVK7
InChIInChI=1S/C30H26F8N2O5S/c31-20-6-8-21(9-7-20)46(44,45)27-11-12-40(25(41)16-1-3-17(4-2-16)26(42)43)24(27)10-5-18-13-23(19(15-39)14-22(18)27)28(32,29(33,34)35)30(36,37)38/h6-9,13-14,16-17,24H,1-5,10-12H2,(H,42,43)/t16-,17-,24-,27-/m1/s1
InChIKeySHXNYZOAPQIDHP-MUFCAHJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[CH]1CC[CH](CC1)C(=O)N2CC[C]3([CH]2CCc4cc(c(cc34)C#N)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5
CACTVS 3.385OC(=O)[C@@H]1CC[C@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(c(cc34)C#N)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7c1cc(ccc1F)S(=O)(=O)C23CCN(C2CCc4c3cc(c(c4)C(C(F)(F)F)(C(F)(F)F)F)C#N)C(=O)C5CCC(CC5)C(=O)O
ACDLabs 12.01c2(c(C(C(F)(F)F)(C(F)(F)F)F)cc1CCC4C(c1c2)(S(c3ccc(cc3)F)(=O)=O)CCN4C(=O)C5CCC(CC5)C(=O)O)C#N
OpenEye OEToolkits 2.0.7c1cc(ccc1F)S(=O)(=O)[C@@]23CCN([C@@H]2CCc4c3cc(c(c4)C(C(F)(F)F)(C(F)(F)F)F)C#N)C(=O)C5CCC(CC5)C(=O)O
FormulaC30 H26 F8 N2 O5 S
Nametrans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
ChEMBLCHEMBL4752644
DrugBank
ZINC
PDB chain7jtm 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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PDB7jtm Tricyclic sulfones as potent, selective and efficacious ROR gamma t inverse agonists - Exploring C6 and C8 SAR using late-stage functionalization.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		Q286 L287 C320 A321 H323 L324 A327 R364 M365 R367 F378 F388 I400 H479
Binding residue
(residue number reindexed from 1)		Q23 L24 C57 A58 H60 L61 A64 R101 M102 R104 F115 F125 I137 H216
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:7jtm, PDBe:7jtm, PDBj:7jtm
PDBsum7jtm
PubMed32882417
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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