Structure of PDB 4ifb Chain B Binding Site BS01

Receptor Information
>4ifb Chain B (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDFLWFEGIAFPTMGFRSETLRKVRDEFVIRDEDVIILTYPKSGTNWLAE
ILCLMHSKGDAKWIQSVPIWERSPWVESEIGYTALSETESPRLFSSHLPI
QLFPKSFFSSKAKVIYLMRNPRDVLVSGYFFWKNMKFIKKPKSWEEYFEW
FCQGTVLYGSWFDHIHGWMPMREEKNFLLLSYEELKQDTGRTIEKICQFL
GKTLEPEELNLILKNSSFQSMKENKMSNYAQLLRKGVSGDWKNHFTVAQA
EDFDKLFQEKMADLPRELFPWE
Ligand information
Ligand IDPPS
InChIInChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1
InChIKeyGACDQMDRPRGCTN-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[S](O)(=O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[S](O)(=O)=O)[CH](O[P](O)(O)=O)[CH]3O
ACDLabs 10.04O=S(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N
FormulaC10 H15 N5 O13 P2 S
Name3'-PHOSPHATE-ADENOSINE-5'-PHOSPHATE SULFATE
ChEMBL
DrugBankDB02902
ZINCZINC000004228233
PDB chain4ifb Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ifb Sulfotransferase Selectivity at the Molecular level
Resolution2.3 Å
Binding residue
(original residue number in PDB)		P43 K44 G46 T47 N48 W49 H99 R121 S129 Y184 F220 L245 R247 K248 G249
Binding residue
(residue number reindexed from 1)		P41 K42 G44 T45 N46 W47 H97 R119 S127 Y182 F218 L232 R234 K235 G236
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K44 H99 S129
Catalytic site (residue number reindexed from 1) K42 H97 S127
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:4ifb, PDBe:4ifb, PDBj:4ifb
PDBsum4ifb
PubMed
UniProtQ06520|ST2A1_HUMAN Sulfotransferase 2A1 (Gene Name=SULT2A1)

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