Structure of PDB 1aqu Chain B Binding Site BS02

Receptor Information
>1aqu Chain B (length=280) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYYEVFGEFRGVLMDKRFTKYWEDVEMFLARPDDLVIATYPKSGTTWISE
VVYMIYKEEDAIFNRIPYLECRNEDLINGIKQLKEKESPRIVKTHLPPKL
LPASFWEKNCKMIYLCRNAKDVAVSYYYFLLMITSYPNPKSFSEFVEKFM
QGQVPYGSWYDHVKAWWEKSKNSRVLFMFYEDMKEDIRREVVKLIEFLER
KPSAELVDRIIQHTSFQEMKNNPSTNYTMMPEEMMNQKVSPFMRKGIIGD
WKNHFPEALRERFDEHYKQQMKDCTVKFRM
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 chain1aqu Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1aqu Crystal structure of estrogen sulphotransferase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R23 Y81 K106 F142 M247
Binding residue
(residue number reindexed from 1)		R17 Y68 K93 F129 M234
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K48 H108 S138
Catalytic site (residue number reindexed from 1) K42 H95 S125
Enzyme Commision number 2.8.2.4: estrone sulfotransferase.
Gene Ontology
Molecular Function
GO:0004304 estrone sulfotransferase activity
GO:0005496 steroid binding
GO:0008146 sulfotransferase activity
GO:0016740 transferase activity
GO:0050294 steroid sulfotransferase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0007565 female pregnancy
GO:0008210 estrogen metabolic process
GO:0051923 sulfation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1aqu, PDBe:1aqu, PDBj:1aqu
PDBsum1aqu
PubMed9360604
UniProtP49891|ST1E1_MOUSE Sulfotransferase 1E1 (Gene Name=Sult1e1)

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