Structure of PDB 4qm0 Chain C Binding Site BS01

Receptor Information
>4qm0 Chain C (length=236) 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
KLPPKGKLRSLCSQHVERLQQAAFPPLYKELFSGNS
Ligand information
Ligand ID39K
InChIInChI=1S/C23H27NO4S3/c1-18(2)15-24(31(27,28)17-19-7-5-4-6-8-19)16-21-11-14-23(29-21)20-9-12-22(13-10-20)30(3,25)26/h4-14,18H,15-17H2,1-3H3
InChIKeyRXMHSSANSKRGOG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CN(Cc1ccc(s1)c2ccc(cc2)S(=O)(=O)C)S(=O)(=O)Cc3ccccc3
CACTVS 3.385CC(C)CN(Cc1sc(cc1)c2ccc(cc2)[S](C)(=O)=O)[S](=O)(=O)Cc3ccccc3
ACDLabs 12.01O=S(=O)(N(Cc1sc(cc1)c2ccc(cc2)S(=O)(=O)C)CC(C)C)Cc3ccccc3
FormulaC23 H27 N O4 S3
NameN-(2-methylpropyl)-N-({5-[4-(methylsulfonyl)phenyl]thiophen-2-yl}methyl)-1-phenylmethanesulfonamide
ChEMBLCHEMBL3263696
DrugBank
ZINCZINC000098208412
PDB chain4qm0 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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PDB4qm0 Reduction in lipophilicity improved the solubility, plasma-protein binding, and permeability of tertiary sulfonamide RORc inverse agonists.
Resolution2.195 Å
Binding residue
(original residue number in PDB)		Q286 L287 W317 C320 H323 M365 A368 F378 F388 L396 F401 H479
Binding residue
(residue number reindexed from 1)		Q22 L23 W53 C56 H59 M101 A104 F114 F124 L132 F137 H215
Annotation score1
Binding affinityBindingDB: IC50=130nM,EC50=460nM
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:4qm0, PDBe:4qm0, PDBj:4qm0
PDBsum4qm0
PubMed25017032
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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