Structure of PDB 6vpf Chain C Binding Site BS01

Receptor Information
>6vpf Chain C (length=237) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDPTRPFSSMMGLLTNLADRELVHM
INWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPN
LLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSG
VYTFSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLL
ILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDA
Ligand information
Ligand ID53Q
InChIInChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
InChIKeyGKIRPKYJQBWNGO-OCEACIFDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)CCOc1ccc(cc1)C(=C(c2ccccc2)Cl)c3ccccc3
ACDLabs 12.01C(Oc1ccc(cc1)\C(=C(/c2ccccc2)Cl)c3ccccc3)CN(CC)CC
CACTVS 3.385CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
CACTVS 3.385CCN(CC)CCOc1ccc(cc1)\C(=C(Cl)/c2ccccc2)c3ccccc3
FormulaC26 H28 Cl N O
NameClomifene;
1-[(E)-2-chloro-1,2-diphenylethenyl]-4-methoxybenzene;
clomiphene
ChEMBLCHEMBL954
DrugBankDB06735
ZINCZINC000001530601
PDB chain6vpf Chain C 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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PDB6vpf Stereospecific lasofoxifene derivatives reveal the interplay between estrogen receptor alpha stability and antagonistic activity in ESR1 mutant breast cancer cells.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		M343 L346 T347 A350 D351 W383 M421 G521 L525 N532 V533
Binding residue
(residue number reindexed from 1)		M36 L39 T40 A43 D44 W76 M114 G212 L216 N223 V224
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6vpf, PDBe:6vpf, PDBj:6vpf
PDBsum6vpf
PubMed35575456
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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