Structure of PDB 6q6o Chain A Binding Site BS01

Receptor Information
>6q6o 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 IDHKE
InChIInChI=1S/C17H17Cl2NO4/c1-10(2)24-17(22)11(3)20(16(21)14-8-5-9-23-14)15-12(18)6-4-7-13(15)19/h4-11H,1-3H3/t11-/m0/s1
InChIKeyQVXCXYZAVANRBK-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)OC(=O)[C@H](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl
OpenEye OEToolkits 2.0.6CC(C)OC(=O)C(C)N(c1c(cccc1Cl)Cl)C(=O)c2ccco2
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)OC(C)C)N(c1c(cccc1Cl)Cl)C(=O)c2ccco2
CACTVS 3.385CC(C)OC(=O)[CH](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl
FormulaC17 H17 Cl2 N O4
Namepropan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate
ChEMBLCHEMBL4440185
DrugBank
ZINC
PDB chain6q6o 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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PDB6q6o Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W317 C320 H323 L324 V361 M365 F388 I397 I400 H479 L483
Binding residue
(residue number reindexed from 1)		W53 C56 H59 L60 V97 M101 F124 I133 I136 H215 L219
Annotation score1
Binding affinityMOAD: ic50=29nM
PDBbind-CN: -logKd/Ki=7.54,IC50=29nM
BindingDB: IC50=452nM
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:6q6o, PDBe:6q6o, PDBj:6q6o
PDBsum6q6o
PubMed31729873
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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