Structure of PDB 4wlb Chain B Binding Site BS02

Receptor Information
>4wlb Chain B (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQ
RKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAME
VVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSA
LHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHR
QSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
Ligand information
Ligand ID3QQ
InChIInChI=1S/C22H31FN4O4S2/c1-17(2)15-27(16-18-4-6-19(23)7-5-18)33(30,31)21-8-9-22(24-14-21)25-20-10-12-26(13-11-20)32(3,28)29/h4-9,14,17,20H,10-13,15-16H2,1-3H3,(H,24,25)
InChIKeyAUXZRHVPMQIECB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N3CCC(Nc1ncc(cc1)S(=O)(=O)N(Cc2ccc(F)cc2)CC(C)C)CC3)C
CACTVS 3.385CC(C)CN(Cc1ccc(F)cc1)[S](=O)(=O)c2ccc(NC3CCN(CC3)[S](C)(=O)=O)nc2
OpenEye OEToolkits 1.9.2CC(C)CN(Cc1ccc(cc1)F)S(=O)(=O)c2ccc(nc2)NC3CCN(CC3)S(=O)(=O)C
FormulaC22 H31 F N4 O4 S2
NameN-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide
ChEMBLCHEMBL3361065
DrugBank
ZINCZINC000219049081
PDB chain4wlb Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wlb A reversed sulfonamide series of selective RORc inverse agonists.
Resolution1.702 Å
Binding residue
(original residue number in PDB)		Q286 L287 C320 H323 R367 A368 F378 I400 H479
Binding residue
(residue number reindexed from 1)		Q27 L28 C61 H64 R108 A109 F119 I141 H220
Annotation score1
Binding affinityMOAD: ic50=0.18uM
BindingDB: IC50=180nM,EC50=520nM
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:4wlb, PDBe:4wlb, PDBj:4wlb
PDBsum4wlb
PubMed25453817
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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