Structure of PDB 6pit Chain B Binding Site BS02

Receptor Information

>6pit 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]

LSLTADQMVSALLDAEPPILYSESMMGLLTNLADRELVHMINWAKRVPGF
VDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKC
VEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTDHIHRVL
DKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMK
CKNVVPLSDLLLEMLDAH

Ligand information

Ligand ID

EST

InChI

InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

InChIKey

VOXZDWNPVJITMN-ZBRFXRBCSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC12CCC3c4ccc(cc4CCC3C1CCC2O)O
OpenEye OEToolkits 1.5.0	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
CACTVS 3.341	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O
CACTVS 3.341	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
ACDLabs 10.04	Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C

Formula

C18 H24 O2

Name

ESTRADIOL

PDB chain

6pit Chain B 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	6pit Versatile Peptide Macrocyclization with Diels-Alder Cycloadditions.
Resolution	2.25 Å
Binding residue (original residue number in PDB)	L346 E353 L387 M421 H524 L525
Binding residue (residue number reindexed from 1)	L29 E36 L70 M104 H195 L196
Annotation score	4
Binding affinity	BindingDB: IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6pit, PDBe:6pit, PDBj:6pit
PDBsum	6pit
PubMed	31523967
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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