Structure of PDB 7nfb Chain A Binding Site BS02

Receptor Information

>7nfb Chain A (length=241) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LALSLTADQIISALLEAEPPILYSEYDPSRPFSEAYMMGLLTNLADRELV
HMINWAKKVPGFVDLSLHDQVHLLESAWLEILMIGLVWRSMDHPGKLLFA
PDLLLDREQGKSVEGMVEIFDMLLATSERFREMKLQREEFVCLKAIILLN
SGVYTFSTLKSLENKEKIHRMLDKITDALIWYMAKSGLSLQQQHQRLAQL
LLILSHIRHMSNKGMEHLYSMKSKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

GEN

InChI

InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H

InChIKey

TZBJGXHYKVUXJN-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O)O
ACDLabs 10.04	O=C1c3c(OC=C1c2ccc(O)cc2)cc(O)cc3O
CACTVS 3.341	Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O

Formula

C15 H10 O5

Name

GENISTEIN;
5,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE;
4',5,7-TRIHYDROXYISOFLAVONE;
PRUNETOL;
GENISTEOL

PDB chain

7nfb 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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Structure summary

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PDB	7nfb A PROSS-designed extensively mutated estrogen receptor alpha variant displays enhanced thermal stability while retaining native allosteric regulation and structure.
Resolution	1.33 Å
Binding residue (original residue number in PDB)	M343 L346 E353 L387 M421 H524 L525
Binding residue (residue number reindexed from 1)	M38 L41 E48 L82 M116 H217 L218
Annotation score	1
Binding affinity	BindingDB: IC50=395nM,EC50=240nM,Ki=370nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:7nfb, PDBe:7nfb, PDBj:7nfb
PDBsum	7nfb
PubMed	34006920
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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