Structure of PDB 2pjl Chain A Binding Site BS01

Receptor Information

>2pjl Chain A (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 A Residue 600 [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)	V321 L324 F328 E331 F382 A396 L398 F495
Binding residue (residue number reindexed from 1)	V31 L34 F38 E41 F92 A106 L108 F196
Annotation score	1
Binding affinity	MOAD: ic50=190nM PDBbind-CN: -logKd/Ki=6.72,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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