Structure of PDB 7d1x Chain B Binding Site BS01

Receptor Information
>7d1x Chain B (length=251) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFLWIEGIPFPTVYYSQEIIREVRDRFVVRDEDTIIVTYPKSGTHWLNEI
VCLILTKGDPTWVQSTIANERTPWIEFENNYRILNSRLMASLLPIQLFPK
SFFSSKAKVIYLIRNPRDVLVSGYHYFNEQVPWKIYFENFLQGKSYFGSW
FEHACGWISLRKRENILVLSYEQLKKDTRNTIKKICEFLGENLESGELEL
VLKNISFQIMKERMIHEFIMRKGITGDWKNHFTVAQAEAFDKAFQEKAAD
F
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 chain7d1x Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7d1x Identification and characterization of a novel PPAR alpha-regulated and 7-alpha-hydroxyl bile acid-preferring cytosolic sulfotransferase mL-STL (Sult2a8)
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K44 S45 G46 T47 H48 W49 R121 S129 Y184 F220 M223 I242 M243 R244 K245
Binding residue
(residue number reindexed from 1)		K41 S42 G43 T44 H45 W46 R114 S122 Y171 F207 M210 I219 M220 R221 K222
Annotation score5
Enzymatic activity
Enzyme Commision number 2.8.2.34: glycochenodeoxycholate sulfotransferase.
Gene Ontology
Molecular Function
GO:0008146 sulfotransferase activity
GO:0016740 transferase activity
GO:0050656 3'-phosphoadenosine 5'-phosphosulfate binding
Biological Process
GO:0008202 steroid metabolic process
GO:0016042 lipid catabolic process
GO:0030573 bile acid catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7d1x, PDBe:7d1x, PDBj:7d1x
PDBsum7d1x
PubMed
UniProtQ8BGL3|ST2A8_MOUSE Sulfotransferase 2A8 (Gene Name=Sult2a8)

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