Structure of PDB 4jvl Chain B Binding Site BS02

Receptor Information
>4jvl Chain B (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTT
WVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSP
RIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVSFYYFFLMVAGHPNP
GSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRK
EVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKL
SPFMRKGITGDWKNHFTEALNEKFDKHYEQQMKESTLKFRT
Ligand information
Ligand IDEST
InChIInChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyVOXZDWNPVJITMN-ZBRFXRBCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4CCC3C1CCC2O)O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
CACTVS 3.341C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
ACDLabs 10.04Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C
FormulaC18 H24 O2
NameESTRADIOL
ChEMBLCHEMBL135
DrugBankDB00783
ZINCZINC000013520815
PDB chain4jvl Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jvl Mimicking of Estradiol Binding by Flame Retardants and Their Metabolites: A Crystallographic Analysis.
Resolution1.943 Å
Binding residue
(original residue number in PDB)		Y20 F80 K105 H107 F141 A146
Binding residue
(residue number reindexed from 1)		Y19 F79 K104 H106 F140 A145
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K47 H107 S137
Catalytic site (residue number reindexed from 1) K46 H106 S136
Enzyme Commision number 2.8.2.4: estrone sulfotransferase.
Gene Ontology
Molecular Function
GO:0004062 aryl sulfotransferase activity
GO:0004304 estrone sulfotransferase activity
GO:0005496 steroid binding
GO:0005515 protein binding
GO:0008146 sulfotransferase activity
GO:0016740 transferase activity
GO:0047894 flavonol 3-sulfotransferase activity
GO:0050294 steroid sulfotransferase activity
Biological Process
GO:0006068 ethanol catabolic process
GO:0006629 lipid metabolic process
GO:0006711 estrogen catabolic process
GO:0008202 steroid metabolic process
GO:0008210 estrogen metabolic process
GO:0045600 positive regulation of fat cell differentiation
GO:0050427 3'-phosphoadenosine 5'-phosphosulfate metabolic process
GO:0051923 sulfation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0031965 nuclear membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4jvl, PDBe:4jvl, PDBj:4jvl
PDBsum4jvl
PubMed23959441
UniProtP49888|ST1E1_HUMAN Sulfotransferase 1E1 (Gene Name=SULT1E1)

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