Structure of PDB 6vpf Chain B Binding Site BS01

Receptor Information
>6vpf Chain B (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLA
QLLLILSHIRHMSNKGMEHLYSMKKNVVPSYDLLLEMLDAHRL
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 B 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 A350 D351 W383 L387 I424 G521 H524 L525 V533
Binding residue
(residue number reindexed from 1)		M38 L41 A45 D46 W78 L82 I119 G216 H219 L220 V227
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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