Structure of PDB 6q6m Chain A Binding Site BS01

Receptor Information
>6q6m Chain A (length=226) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMW
EMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVR
MCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSE
DEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLSKTHRQSILA
KLPPKGKLRSLCSQHVERLQIFQHLH
Ligand information
Ligand IDHJW
InChIInChI=1S/C17H18ClNO3S/c1-4-22-17(21)12(3)19(16(20)14-9-6-10-23-14)15-11(2)7-5-8-13(15)18/h5-10,12H,4H2,1-3H3/t12-/m0/s1
InChIKeyXYAGVCFCNDDPMS-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)C(C)N(c1c(cccc1Cl)C)C(=O)c2cccs2
CACTVS 3.385CCOC(=O)[C@H](C)N(C(=O)c1sccc1)c2c(C)cccc2Cl
OpenEye OEToolkits 2.0.6CCOC(=O)[C@H](C)N(c1c(cccc1Cl)C)C(=O)c2cccs2
CACTVS 3.385CCOC(=O)[CH](C)N(C(=O)c1sccc1)c2c(C)cccc2Cl
FormulaC17 H18 Cl N O3 S
Nameethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate
ChEMBL
DrugBank
ZINC
PDB chain6q6m Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6q6m Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		C320 H323 L324 V361 V376 F388 L391 I397 H479
Binding residue
(residue number reindexed from 1)		C56 H59 L60 V97 V112 F124 L127 I133 H215
Annotation score1
Binding affinityMOAD: ic50=128nM
PDBbind-CN: -logKd/Ki=6.89,IC50=128nM
BindingDB: IC50=128nM
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:6q6m, PDBe:6q6m, PDBj:6q6m
PDBsum6q6m
PubMed31729873
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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