Structure of PDB 8cyo Chain A Binding Site BS01

Receptor Information
>8cyo Chain A (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLISALVRAHVDSNPAMTSLDYSRFQANPDYQMSGDDTQHIQQFYDLLTG
SMEIIRGWAEKIPGFADLPKADQDLLFESAFLELFVLRLAYRSNPVEGKL
IFCNGVVLHRLQCVRGFGEWIDSIVEFSSNLQNMNIDISAFSCIAALAMV
TERHGLKEPKRVEELQNKIVNTLKDHVTFNNPNYLSKLLGKLPELRTLCT
QGLQRIFYLKLEDLVPPPAIIDKLFLDTLPF
Ligand information
Ligand IDOBJ
InChIInChI=1S/C10H11Cl2NO2S/c11-8-2-1-7(5-9(8)12)15-6-10(14)13-3-4-16/h1-2,5,16H,3-4,6H2,(H,13,14)
InChIKeyDCPNTZSINCTHRC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385SCCNC(=O)COc1ccc(Cl)c(Cl)c1
ACDLabs 12.01C(CNC(=O)COc1cc(c(cc1)Cl)Cl)S
OpenEye OEToolkits 2.0.7c1cc(c(cc1OCC(=O)NCCS)Cl)Cl
FormulaC10 H11 Cl2 N O2 S
Name2-(3,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain8cyo Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8cyo Nurr1 Covalently Bound to a Synthetic Ligand, 10.25, via a Disulfide Bond
Resolution2.41 Å
Binding residue
(original residue number in PDB)		E440 S441 A442 F443 L444 E445 C566 I588 L591 F592 T595
Binding residue
(residue number reindexed from 1)		E78 S79 A80 F81 L82 E83 C199 I221 L224 F225 T228
Annotation score1
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:8cyo, PDBe:8cyo, PDBj:8cyo
PDBsum8cyo
PubMed
UniProtP43354|NR4A2_HUMAN Nuclear receptor subfamily 4 group A member 2 (Gene Name=NR4A2)

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