Structure of PDB 2qp3 Chain A Binding Site BS01

Receptor Information
>2qp3 Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDDFLWFEGIAFPTMGFRSETLRKVRDEFVIRDEDVIILTYPKSGTNWLA
EILCLMHSKGDAKWIQSVPIWERSPWVESEIGYTALSETESPRLFSSHLP
IQLFPKSFFSSKAKVIYLMRNPRDVLVSGYFFWKNIKFIKKPKSWEEYFE
WFCQGTVLYGSWFDHIHGWMPMREEKNFLLLSYEELKQDTGRTIEKICQF
LGKTLEPEELNLILKNSSFQSMKEYVVDKTQLSGDWKNHFTVAQAEDFDK
LFQEKMADLPRELFPWE
Ligand information
Ligand IDAOX
InChIInChI=1S/C19H30O2/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/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1
InChIKeyQGXBDMJGAMFCBF-LUJOEAJASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
OpenEye OEToolkits 1.7.6CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
ACDLabs 12.01O=C2C1(CCC3C(C1CC2)CCC4C3(CCC(O)C4)C)C
CACTVS 3.370C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
CACTVS 3.370C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O
FormulaC19 H30 O2
Name(3Beta,5alpha)-3-Hydroxyandrostan-17-one;
Epiandrosterone
ChEMBLCHEMBL272195
DrugBank
ZINCZINC000003861661
PDB chain2qp3 Chain A Residue 286 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qp3 Identification and characterization of two amino acids critical for the substrate inhibition of human dehydroepiandrosterone sulfotransferase (SULT2A1)
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F18 W72 S80 H99 F133 W134
Binding residue
(residue number reindexed from 1)		F17 W71 S79 H98 F132 W133
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:2qp3, PDBe:2qp3, PDBj:2qp3
PDBsum2qp3
PubMed18042734
UniProtQ06520|ST2A1_HUMAN Sulfotransferase 2A1 (Gene Name=SULT2A1)

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