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Structure of PDB 1g3m Chain A Binding Site BS02

Receptor Information >1g3m Chain A (length=290) 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 PFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRT

Ligand information Ligand ID PCQ InChI InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H InChIKey YCYDXOVJXVALHY-UHFFFAOYSA-N SMILES Software SMILES ACDLabs 10.04 Clc1cc(cc(Cl)c1O)c2cc(Cl)c(O)c(Cl)c2 OpenEye OEToolkits 1.5.0 c1c(cc(c(c1Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl CACTVS 3.341 Oc1c(Cl)cc(cc1Cl)c2cc(Cl)c(O)c(Cl)c2 Formula C12 H6 Cl4 O2 Name 3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-DIOL ChEMBL CHEMBL83116 DrugBank DB03346 ZINC ZINC000000294550 PDB chain 1g3m Chain A Residue 712 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 1g3m Crystallographic analysis of a hydroxylated polychlorinated biphenyl (OH-PCB) bound to the catalytic estrogen binding site of human estrogen sulfotransferase. Resolution 1.7 Å Binding residue (original residue number in PDB) Y20 F23 P46 F80 K105 H107 F141 V145 A146 Y239 I246 Binding residue (residue number reindexed from 1) Y18 F21 P44 F78 K103 H105 F139 V143 A144 Y237 I244 Annotation score 1 Binding affinity MOAD: ic50~0.15nM

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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