Structure of PDB 7xwp Chain A Binding Site BS02

Receptor Information

>7xwp Chain A (length=219) Species: 9606 (Homo sapiens)

LSPEQLVLTLLEAEPPHVLISREASMMMSLTKLADKELVHMISWAKKIPG
FVELSLFDQVRLLESSWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGK
SVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSDSSRKLAHL
LNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNM
KSKNVVPVYDLLLEMLNAH

Ligand information

• Ligand ID: I1I
• InChI: InChI=1S/C15H12ClNO2/c16-15-8-14(19)6-3-11(15)7-12(9-17)10-1-4-13(18)5-2-10/h1-6,8,12,18-19H,7H2/t12-/m1/s1
• InChIKey: NDFNTIQEFMPFJY-GFCCVEGCSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(ccc1C(Cc2ccc(cc2Cl)O)C#N)O
  CACTVS 3.385: Oc1ccc(cc1)[C@H](Cc2ccc(O)cc2Cl)C#N
  OpenEye OEToolkits 2.0.7: c1cc(ccc1[C@H](Cc2ccc(cc2Cl)O)C#N)O
  CACTVS 3.385: Oc1ccc(cc1)[CH](Cc2ccc(O)cc2Cl)C#N
• Formula: C15 H12 Cl N O2
• Name: (2~{S})-3-(2-chloranyl-4-oxidanyl-phenyl)-2-(4-hydroxyphenyl)propanenitrile
• PDB chain: 7xwp Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7xwp 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.
• Resolution: 1.919 Å
• Binding residue (original residue number in PDB): M295 E305 M340 F356 H475 L476
• Binding residue (residue number reindexed from 1): M27 E37 M72 F88 H196 L197
• Annotation score: 1

External links

• PDB: RCSB:7xwp, PDBe:7xwp, PDBj:7xwp
• PDBsum: 7xwp
• PubMed: 35810932
• UniProt: Q92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)