Structure of PDB 4wpf Chain D Binding Site BS02

Receptor Information
>4wpf Chain D (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSM
WEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLV
RMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFS
EDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSIL
AKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTE
Ligand information
Ligand ID3SN
InChIInChI=1S/C23H28FN3O3S/c1-18(28)25-12-14-26(15-13-25)21-11-10-19(23(24)16-21)17-27(20-6-5-7-20)31(29,30)22-8-3-2-4-9-22/h2-4,8-11,16,20H,5-7,12-15,17H2,1H3
InChIKeyPIGCNHMXDYACOO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)N1CCN(CC1)c2ccc(CN(C3CCC3)[S](=O)(=O)c4ccccc4)c(F)c2
ACDLabs 12.01O=C(N4CCN(c1ccc(c(F)c1)CN(C2CCC2)S(=O)(=O)c3ccccc3)CC4)C
OpenEye OEToolkits 1.9.2CC(=O)N1CCN(CC1)c2ccc(c(c2)F)CN(C3CCC3)S(=O)(=O)c4ccccc4
FormulaC23 H28 F N3 O3 S
NameN-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide
ChEMBLCHEMBL3581529
DrugBank
ZINCZINC000147232193
PDB chain4wpf Chain D Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wpf Minor Structural Change to Tertiary Sulfonamide RORc Ligands Led to Opposite Mechanisms of Action.
Resolution2.202 Å
Binding residue
(original residue number in PDB)		Q286 L287 W317 C320 L324 M365 A368 F377 F378 F388 I397
Binding residue
(residue number reindexed from 1)		Q23 L24 W54 C57 L61 M102 A105 F114 F115 F125 I134
Annotation score1
Binding affinityMOAD: ic50=0.25uM
BindingDB: EC50=69nM,IC50=249nM
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:4wpf, PDBe:4wpf, PDBj:4wpf
PDBsum4wpf
PubMed25815138
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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