Structure of PDB 4jvn Chain A Binding Site BS02

Receptor Information
>4jvn Chain A (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 IDA3P
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyWHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC10 H15 N5 O10 P2
NameADENOSINE-3'-5'-DIPHOSPHATE
ChEMBLCHEMBL574817
DrugBankDB01812
ZINCZINC000004228234
PDB chain4jvn Chain A Residue 502 [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)		K47 G49 T50 T51 W52 R129 S137 Y192 F228 M255 R256 K257 G258
Binding residue
(residue number reindexed from 1)		K45 G47 T48 T49 W50 R127 S135 Y190 F226 M253 R254 K255 G256
Annotation score5
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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