Structure of PDB 7xvy Chain A Binding Site BS02

Receptor Information
>7xvy 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]
LSPEQLVLTLLEAEPPHVLISEASMMMSLTKLADKELVHMISWAKKIPGF
VELSLFDQVRLLESSWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKS
VEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSDSSRKLAHLL
NAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMK
SKNVVPVYDLLLEMLNAH
Ligand information
Ligand IDI0K
InChIInChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m1/s1
InChIKeyGHZHWDWADLAOIQ-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(C#N)c2ccc(cc2)O)O
OpenEye OEToolkits 2.0.7c1cc(ccc1C[C@H](C#N)c2ccc(cc2)O)O
CACTVS 3.385Oc1ccc(C[CH](C#N)c2ccc(O)cc2)cc1
CACTVS 3.385Oc1ccc(C[C@H](C#N)c2ccc(O)cc2)cc1
FormulaC15 H13 N O2
Name(2~{S})-2,3-bis(4-hydroxyphenyl)propanenitrile
ChEMBLCHEMBL1950809
DrugBank
ZINCZINC000003995935
PDB chain7xvy Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7xvy Evaluating the correlation of binding affinities between isothermal titration calorimetry and fragment molecular orbital method of estrogen receptor beta with diarylpropionitrile (DPN) or DPN derivatives.
Resolution1.544 Å
Binding residue
(original residue number in PDB)		M295 E305 L339 F356 H475 L476
Binding residue
(residue number reindexed from 1)		M26 E36 L70 F87 H195 L196
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7xvy, PDBe:7xvy, PDBj:7xvy
PDBsum7xvy
PubMed35810932
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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