Structure of PDB 1j99 Chain A Binding Site BS03

Receptor Information
>1j99 Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDDFLWFEGIAFPTMGFRSETLRKVRDEFVIRDEDVIILTYPKSGTNWLA
EILCLMHSKGDAKWIQSVPIWERSPWVESEIGYTALSETESPRLFSSHLP
IQLFPKSFFSSKAKVIYLMRNPRDVLVSGYFFWKNMKFLKKPKSWEEYFE
WFCQGTVLYGSWFDHIHGWMPMREEKNFLLLSYEELKQDTGRTIEKICQF
LGKTLEPEELNLILKNSSFQSMKENKMSNYSLLSVDYVVDKTQLLRKGVS
GDWKNHFTVAQAEDFDKLFQEKMADLPRELFPWE
Ligand information
Ligand IDAND
InChIInChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
InChIKeyFMGSKLZLMKYGDP-USOAJAOKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O
ACDLabs 10.04O=C3CCC4C1C(C2(C(=CC1)CC(O)CC2)C)CCC34C
CACTVS 3.341C[C]12CC[CH]3[CH](CC=C4C[CH](O)CC[C]34C)[CH]1CCC2=O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C
FormulaC19 H28 O2
Name3-BETA-HYDROXY-5-ANDROSTEN-17-ONE
ChEMBLCHEMBL90593
DrugBankDB01708
ZINCZINC000003807917
PDB chain1j99 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1j99 Crystal structure of human dehydroepiandrosterone sulphotransferase in complex with substrate.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		P14 F133 M137 Y231
Binding residue
(residue number reindexed from 1)		P13 F132 M136 Y230
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K44 H99 S129
Catalytic site (residue number reindexed from 1) K43 H98 S128
Enzyme Commision number 2.8.2.14: bile-salt sulfotransferase.
2.8.2.2: alcohol sulfotransferase.
Gene Ontology
Molecular Function
GO:0004027 alcohol sulfotransferase activity
GO:0005515 protein binding
GO:0008146 sulfotransferase activity
GO:0016740 transferase activity
GO:0047704 bile-salt sulfotransferase activity
GO:0050294 steroid sulfotransferase activity
GO:0050656 3'-phosphoadenosine 5'-phosphosulfate binding
Biological Process
GO:0006068 ethanol catabolic process
GO:0006805 xenobiotic metabolic process
GO:0008202 steroid metabolic process
GO:0008203 cholesterol metabolic process
GO:0016042 lipid catabolic process
GO:0030573 bile acid catabolic process
GO:0042403 thyroid hormone metabolic process
GO:0050427 3'-phosphoadenosine 5'-phosphosulfate 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:1j99, PDBe:1j99, PDBj:1j99
PDBsum1j99
PubMed11988089
UniProtQ06520|ST2A1_HUMAN Sulfotransferase 2A1 (Gene Name=SULT2A1)

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