Structure of PDB 2pjl Chain B Binding Site BS01

Receptor Information

>2pjl Chain B (length=218) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LEVLFQGPVNALVSHLLVVEPEKLYAMLPAVATLSDLFDREIVVTISWAK
SIPGFSSLSLSDQMSVLQSVWMEVLVLGVAQRSLPLQDELAFAEDLVLDE
EGARAAGLGELGAALLQLVRRLQALRLEREEYVLLKALALANSDSVHIED
AEAVEQLREALHEALLEYEAGRRRAGRLLLTLPLLRQTAGKVLAHFYGVK
LEGKVPMHKLFLEMLEAM

Ligand information

Ligand ID

047

InChI

InChI=1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3

InChIKey

MMIJMYOYKAKQPN-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	Cc1ccc(cc1)n2cc(CNCC3CCCCC3)c4ccccc24
ACDLabs 10.04	c1cccc2c1c(cn2c3ccc(cc3)C)CNCC4CCCCC4
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1)n2cc(c3c2cccc3)CNCC4CCCCC4

Formula

C23 H28 N2

Name

1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE

PDB chain

2pjl Chain B Residue 700 [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	2pjl Crystal structure of human estrogen-related receptor alpha in complex with a synthetic inverse agonist reveals its novel molecular mechanism.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	L324 E331 F382 G397 L398 F495 L500
Binding residue (residue number reindexed from 1)	L34 E41 F92 G107 L108 F196 L201
Annotation score	1
Binding affinity	MOAD: ic50=190nM BindingDB: IC50=190nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2pjl, PDBe:2pjl, PDBj:2pjl
PDBsum	2pjl
PubMed	17556356
UniProt	P11474\|ERR1_HUMAN Steroid hormone receptor ERR1 (Gene Name=ESRRA)

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