Structure of PDB 4jvm Chain A Binding Site BS01

Receptor Information
>4jvm Chain A (length=292) 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
SPFMRKGITGDWKNHFTEALNEKFDKHYEQQMKESTLKFRTE
Ligand information
Ligand IDXDI
InChIInChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
InChIKeyVEORPZCZECFIRK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2
ACDLabs 12.01Brc1cc(cc(Br)c1O)C(c2cc(Br)c(O)c(Br)c2)(C)C
OpenEye OEToolkits 1.7.0CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)O)Br
FormulaC15 H12 Br4 O2
Name4,4'-propane-2,2-diylbis(2,6-dibromophenol)
ChEMBLCHEMBL184450
DrugBank
ZINCZINC000001689786
PDB chain4jvm Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jvm Mimicking of Estradiol Binding by Flame Retardants and Their Metabolites: A Crystallographic Analysis.
Resolution1.994 Å
Binding residue
(original residue number in PDB)		F23 P46 F80 C83 M89 K105 H107 F141 V145 Y239 I246 M247
Binding residue
(residue number reindexed from 1)		F22 P45 F79 C82 M88 K104 H106 F140 V144 Y238 I245 M246
Annotation score1
Binding affinityMOAD: ic50=33nM
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:4jvm, PDBe:4jvm, PDBj:4jvm
PDBsum4jvm
PubMed23959441
UniProtP49888|ST1E1_HUMAN Sulfotransferase 1E1 (Gene Name=SULT1E1)

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