Structure of PDB 3f3y Chain D Binding Site BS02

Receptor Information
>3f3y Chain D (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFLWFEGIAFPTMGFRSETLRKVRDEFVIRDEDVIILTYPKSGTNWLAEI
LCLMHSKGDAKWIQSVPIWERSPWVESEIGYTALSETESPRLFSSHLPIQ
LFPKSFFSSKAKVIYLMRNPRDVLVSGYFFWKNMKFIKKPKSWEEYFEWF
CQGTVLYGSWFDHIHGWMPMREEKNFLLLSYEELKQDTGRTIEKICQFLG
KTLEPEELNLILKNSSFQSMKENKMSNYSLLSVDYVVDKAQLLRKGVSGD
WKNHFTVAQAEDFDKLFQEKMADLPRELFPWE
Ligand information
Ligand ID4OA
InChIInChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKeySMEROWZSTRWXGI-HVATVPOCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
CACTVS 3.341C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
ACDLabs 10.04O=C(O)CCC(C4C3(C(C2C(C1(CCC(O)CC1CC2)C)CC3)CC4)C)C
OpenEye OEToolkits 1.5.0CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
CACTVS 3.341C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
FormulaC24 H40 O3
Name(3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic acid;
Lithocholic acid
ChEMBLCHEMBL1478
DrugBank
ZINCZINC000003918156
PDB chain3f3y Chain D Residue 328 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f3y rystal structure of human cytosolic sulfotransferase SULT2A1 in complex with PAP and lithocholic acid
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F18 W72 W77 I82 H99 F133 F139
Binding residue
(residue number reindexed from 1)		F15 W69 W74 I79 H96 F130 F136
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K44 H99 S129
Catalytic site (residue number reindexed from 1) K41 H96 S126
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:3f3y, PDBe:3f3y, PDBj:3f3y
PDBsum3f3y
PubMed
UniProtQ06520|ST2A1_HUMAN Sulfotransferase 2A1 (Gene Name=SULT2A1)

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