Structure of PDB 7rs3 Chain B Binding Site BS03

Receptor Information
>7rs3 Chain B (length=212) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNSLALSLTADQMVSALLDAEPPILYSSMMGLLTNLADRELVHMINWAKR
VPGFVDLTSHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRN
QGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLS
STLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHL
Ligand information
Ligand IDCYS
InChIInChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
InChIKeyXUJNEKJLAYXESH-REOHCLBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CS)C(O)=O
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)O)N)S
CACTVS 3.341N[C@@H](CS)C(O)=O
ACDLabs 10.04O=C(O)C(N)CS
OpenEye OEToolkits 1.5.0C(C(C(=O)O)N)S
FormulaC3 H7 N O2 S
NameCYSTEINE
ChEMBLCHEMBL863
DrugBankDB00151
ZINCZINC000000895042
PDB chain7rs3 Chain B Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7rs3 Dual-mechanism estrogen receptor inhibitors.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		H524 L525
Binding residue
(residue number reindexed from 1)		H211 L212
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7rs3, PDBe:7rs3, PDBj:7rs3
PDBsum7rs3
PubMed34452998
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

[Back to BioLiP]