Structure of PDB 3u3k Chain A Binding Site BS01

Receptor Information
>3u3k Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSRPPLEYVKGVPLIKYFAEALGPLQSFQARPDDLLISTYPKSGTTWVSQ
ILDMIYQGGDLEKCHRAPIFMRVPFLEFKAPGIPSGMETLKDTPAPRLLK
THLPLALLPQTLLDQKVKVVYVARNAKDVAVSYYHFYHMAKVHPEPGTWD
SFLEKFMVGEVSYGSWYQHVQEWWELSRTHPVLYLFYEDMKENPKREIQK
ILEFVGHSLPEETVDFMVQHTSFKEMKKNPMTNYTTVPQEFMDHSISPFM
RKGMAGDWKTTFTVAQNERFDADYAEKMAGCSLSFRSEL
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 chain3u3k Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u3k The molecular basis for the broad substrate specificity of human sulfotransferase 1A1.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		K48 G50 T51 T52 W53 R130 S138 Y193 S228 F229 M256 R257 K258 G259
Binding residue
(residue number reindexed from 1)		K42 G44 T45 T46 W47 R124 S132 Y187 S222 F223 M250 R251 K252 G253
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K48 H108 S138
Catalytic site (residue number reindexed from 1) K42 H102 S132
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
GO:0047894 flavonol 3-sulfotransferase activity
GO:0050294 steroid sulfotransferase activity
GO:0050656 3'-phosphoadenosine 5'-phosphosulfate binding
Biological Process
GO:0006068 ethanol catabolic process
GO:0006584 catecholamine metabolic process
GO:0006805 xenobiotic metabolic process
GO:0008202 steroid metabolic process
GO:0008210 estrogen metabolic process
GO:0009308 amine metabolic process
GO:0009812 flavonoid metabolic process
GO:0050427 3'-phosphoadenosine 5'-phosphosulfate metabolic process
GO:0051923 sulfation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3u3k, PDBe:3u3k, PDBj:3u3k
PDBsum3u3k
PubMed22069470
UniProtP50225|ST1A1_HUMAN Sulfotransferase 1A1 (Gene Name=SULT1A1)

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