Structure of PDB 5fqp Chain A Binding Site BS01

Receptor Information

>5fqp Chain A (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQ
LLLILSHIRHMSNKGMEHLYSMKCKNVVPSYDLLLEMLDAHR

Ligand information

Ligand ID

GQD

InChI

InChI=1S/C23H27NO3/c1-15(2)14-24-16(3)12-19-13-20(25)9-10-21(19)23(24)18-7-4-17(5-8-18)6-11-22(26)27/h4-11,13,15-16,23,25H,12,14H2,1-3H3,(H,26,27)/b11-6+/t16-,23-/m1/s1

InChIKey

WHZIOQODOSOYPX-DGIIRHPGSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	C[C@@H]1Cc2cc(ccc2[C@H](N1CC(C)C)c3ccc(cc3)/C=C/C(=O)O)O
OpenEye OEToolkits 1.7.6	CC1Cc2cc(ccc2C(N1CC(C)C)c3ccc(cc3)C=CC(=O)O)O
CACTVS 3.385	CC(C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c3ccc(\C=C\C(O)=O)cc3
CACTVS 3.385	CC(C)CN1[CH](C)Cc2cc(O)ccc2[CH]1c3ccc(C=CC(O)=O)cc3

Formula

C23 H27 N O3

Name

(E)-3-[4-[(1R,3R)-6-hydroxy-2-isobutyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

PDB chain

5fqp Chain A Residue 1549 [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	5fqp Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Resolution	1.88 Å
Binding residue (original residue number in PDB)	L346 T347 A350 E353 F404 L525 V533 V534
Binding residue (residue number reindexed from 1)	L40 T41 A44 E47 F98 L219 V227 V228
Annotation score	1
Binding affinity	MOAD: ic50=19nM PDBbind-CN: -logKd/Ki=7.72,IC50=19nM BindingDB: IC50=1.3nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5fqp, PDBe:5fqp, PDBj:5fqp
PDBsum	5fqp
PubMed	26819673
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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