Structure of PDB 3u3m Chain A Binding Site BS02

Receptor Information
>3u3m 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 ID3QV
InChIInChI=1S/C10H5NO3/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4,12H
InChIKeyIJQYTHQDUDCJEQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(cc1O)OC(=O)C(=C2)C#N
ACDLabs 12.01N#CC1=Cc2c(OC1=O)cc(O)cc2
CACTVS 3.370Oc1ccc2C=C(C#N)C(=O)Oc2c1
FormulaC10 H5 N O3
Name7-hydroxy-2-oxo-2H-chromene-3-carbonitrile
ChEMBLCHEMBL150302
DrugBank
ZINCZINC000000058014
PDB chain3u3m Chain A Residue 297 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u3m The molecular basis for the broad substrate specificity of human sulfotransferase 1A1.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F81 K106 H108 F142 V148 F247 M248
Binding residue
(residue number reindexed from 1)		F75 K100 H102 F136 V142 F241 M242
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3u3m, PDBe:3u3m, PDBj:3u3m
PDBsum3u3m
PubMed22069470
UniProtP50225|ST1A1_HUMAN Sulfotransferase 1A1 (Gene Name=SULT1A1)

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