Structure of PDB 6i67 Chain A Binding Site BS01

Receptor Information

>6i67 Chain A (length=225) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

YNKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGWA
KHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYIMD
EDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHIE
DVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAVQ
HFYNIKLEGKVPMHKLFLEMLEAKV

Ligand information

Ligand ID

H42

InChI

InChI=1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2

InChIKey

UMKXSOXZAXIOPJ-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc2c(cc1O)CCCC2
CACTVS 3.385	Oc1ccc2CCCCc2c1

Formula

C10 H12 O

Name

5,6,7,8-tetrahydronaphthalen-2-ol

PDB chain

6i67 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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Structure summary

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PDB	6i67 Insights into the activation mechanism of human estrogen-related receptor gamma by environmental endocrine disruptors.
Resolution	1.75 Å
Binding residue (original residue number in PDB)	E275 L309 V313 Y326 F435
Binding residue (residue number reindexed from 1)	E42 L76 V80 Y93 F202
Annotation score	1
Binding affinity	MOAD: Kd=201.4nM PDBbind-CN: -logKd/Ki=6.70,Kd=201.4nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6i67, PDBe:6i67, PDBj:6i67
PDBsum	6i67
PubMed	31127318
UniProt	P62508\|ERR3_HUMAN Estrogen-related receptor gamma (Gene Name=ESRRG)

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