Structure of PDB 4jvn Chain B Binding Site BS01

Receptor Information
>4jvn 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]
SELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTW
VSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPR
IVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVSFYYFFLMVAGHPNPG
SFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKE
VIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLS
PFMRKGITGDWKNHFTEALNEKFDKHYEQQMKESTLKFRTE
Ligand information
Ligand IDYUG
InChIInChI=1S/C12H6Br4O2/c13-6-1-3-9(8(15)5-6)18-10-4-2-7(14)12(17)11(10)16/h1-5,17H
InChIKeyJKSJZAPNQVINPS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1Br)Br)Oc2ccc(c(c2Br)O)Br
ACDLabs 12.01Brc2ccc(Oc1ccc(Br)cc1Br)c(Br)c2O
CACTVS 3.370Oc1c(Br)ccc(Oc2ccc(Br)cc2Br)c1Br
FormulaC12 H6 Br4 O2
Name2,6-dibromo-3-(2,4-dibromophenoxy)phenol
ChEMBL
DrugBank
ZINCZINC000098209653
PDB chain4jvn Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jvn Mimicking of Estradiol Binding by Flame Retardants and Their Metabolites: A Crystallographic Analysis.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		P46 F80 K105 H107 F141 Y239
Binding residue
(residue number reindexed from 1)		P44 F78 K103 H105 F139 Y237
Annotation score1
Binding affinityMOAD: ic50=23nM
Enzymatic activity
Catalytic site (original residue number in PDB) K47 H107 S137
Catalytic site (residue number reindexed from 1) K45 H105 S135
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:4jvn, PDBe:4jvn, PDBj:4jvn
PDBsum4jvn
PubMed23959441
UniProtP49888|ST1E1_HUMAN Sulfotransferase 1E1 (Gene Name=SULT1E1)

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