Structure of PDB 3u3k Chain B Binding Site BS02

Receptor Information
>3u3k Chain B (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRPPLEYVKGVPLIKYFAEALGPLQSFQARPDDLLISTYPKSGTTWVSQI
LDMIYQGGDLEKCHRAPIFMRVPFLEFKAPGIPSGMETLKDTPAPRLLKT
HLPLALLPQTLLDQKVKVVYVARNAKDVAVSYYHFYHMAKVHPEPGTWDS
FLEKFMVGEVSYGSWYQHVQEWWELSRTHPVLYLFYEDMKENPKREIQKI
LEFVGHSLPEETVDFMVQHTSFKEMKKNPMTNYTTVPQEFMDHSISPFMR
KGMAGDWKTTFTVAQNERFDADYAEKMAGCSLSFRSEL
Ligand information
Ligand ID03V
InChIInChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
InChIKeyJWAZRIHNYRIHIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc2cc(ccc2c1)O
CACTVS 3.370Oc1ccc2ccccc2c1
ACDLabs 12.01Oc2ccc1c(cccc1)c2
FormulaC10 H8 O
Namenaphthalen-2-ol;
2-Naphtol
ChEMBLCHEMBL14126
DrugBank
ZINCZINC000000967928
PDB chain3u3k Chain B Residue 2002 [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)		F24 F81 K106 H108 F142 H149 F247
Binding residue
(residue number reindexed from 1)		F17 F74 K99 H101 F135 H142 F240
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K48 H108 S138
Catalytic site (residue number reindexed from 1) K41 H101 S131
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:3u3k, PDBe:3u3k, PDBj:3u3k
PDBsum3u3k
PubMed22069470
UniProtP50225|ST1A1_HUMAN Sulfotransferase 1A1 (Gene Name=SULT1A1)

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