Structure of PDB 4mg7 Chain A Binding Site BS02

Receptor Information
>4mg7 Chain A (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGV
YTFSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLI
LSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL
Ligand information
Ligand ID27H
InChIInChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21-,22+/m0/s1
InChIKeyCYSHNJQMYORNJI-YUVXSKOASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=CCC2(CCC(C2C(C1)OC(=O)c3ccc(cc3)O)(C(C)C)O)C
CACTVS 3.385CC(C)[C]1(O)CC[C]2(C)CC=C(C)C[CH](OC(=O)c3ccc(O)cc3)[CH]12
OpenEye OEToolkits 1.7.6CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)c3ccc(cc3)O)(C(C)C)O)C
CACTVS 3.385CC(C)[C@]1(O)CC[C@]2(C)CC=C(C)C[C@H](OC(=O)c3ccc(O)cc3)[C@@H]12
ACDLabs 12.01O=C(OC1C2C(CC=C(C)C1)(CCC2(O)C(C)C)C)c3ccc(O)cc3
FormulaC22 H30 O4
Nameferutinine;
(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate
ChEMBLCHEMBL465040
DrugBank
ZINCZINC000002564854
PDB chain4mg7 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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PDB4mg7 Structural and functional profiling of environmental ligands for estrogen receptors.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		L346 L349 A350 E353 M421
Binding residue
(residue number reindexed from 1)		L42 L45 A46 E49 M113
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.36,Kd=0.44uM
BindingDB: IC50=33nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4mg7, PDBe:4mg7, PDBj:4mg7
PDBsum4mg7
PubMed25260197
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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