Structure of PDB 3bfx Chain A Binding Site BS01

Receptor Information
>3bfx Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLKEVEGTLLQPATVDNWSQIQSFEAKPDDLLICTYPKAGTTWIQEIVDM
IEQNGHPFIEWARPPQPSGVEKAKAMPSPRILKTHLSTQLLPPSFWENNC
KFLYVARNAKDCMVSYYHFQRMNHMLPDPGTWEEYFETFINGKVVWGSWF
DHVKGWWEMKDRHQILFLFYEDIKRDPKHEIRKVMQFMGKKVDETVLDKI
VQETSFEKMKENFMRKGTVGDWKNHFTVAQNERFDEIYRRKMEGTSINFS
MEL
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 chain3bfx Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bfx Crystal Structures of Human Sulfotransferases Sult1B1 and Sult1C1 Complexed with the Cofactor Product Adenosine-3'-5'-Diphosphate (Pap).
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K49 T52 T53 W54 R131 S139 Y194 F230 M257 R258 K259 G260
Binding residue
(residue number reindexed from 1)		K38 T41 T42 W43 R107 S115 Y170 F206 M214 R215 K216 G217
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K49 H109 S139
Catalytic site (residue number reindexed from 1) K38 H85 S115
Enzyme Commision number 2.8.2.1: aryl sulfotransferase.
Gene Ontology
Molecular Function
GO:0004062 aryl sulfotransferase activity
GO:0005515 protein binding
GO:0008146 sulfotransferase activity
GO:0016740 transferase activity
Biological Process
GO:0009308 amine metabolic process
GO:0051923 sulfation
Cellular Component
GO:0005737 cytoplasm
GO:0005764 lysosome
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:3bfx, PDBe:3bfx, PDBj:3bfx
PDBsum3bfx
PubMed16804942
UniProtO00338|ST1C2_HUMAN Sulfotransferase 1C2 (Gene Name=SULT1C2)

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