Structure of PDB 7d1x Chain A Binding Site BS01

Receptor Information
>7d1x Chain A (length=272) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LWIEGIPFPTVYYSQEIIREVRDRFVVRDEDTIIVTYPKSGTHWLNEIVC
LILTKGDPTWVQSTIANERTPWIEFENNYRILNSKEGPRLMASLLPIQLF
PKSFFSSKAKVIYLIRNPRDVLVSGYHYFNALKQGKEQVPWKIYFENFLQ
GKSYFGSWFEHACGWISLRKRENILVLSYEQLKKDTRNTIKKICEFLGEN
LESGELELVLKNISFQIMKERCLSNIEKHEFIMRKGITGDWKNHFTVAQA
EAFDKAFQEKAADFPQELFSWE
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 A 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 M243 R244 K245 G246
Binding residue
(residue number reindexed from 1)		K39 S40 G41 T42 H43 W44 R116 S124 Y179 F215 M218 M233 R234 K235 G236
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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