Structure of PDB 3qvv Chain B Binding Site BS02

Receptor Information
>3qvv 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]
SRQPLEYVKGVPLIKYFAEALGPLQSFQARPDDLLISTYPKSGTTWVSQI
LDMIYQGGDLEKCHRAPIFNRVPFLEFKAPGIPSGMETLKDTPAPRLLKT
HLPLALLPQTLLDQKVKVVYVARNAKDVAVSYYHFYHMAKVHPDPGTWDS
FLEKFMVGEVCYGSWYQHVQEWWELSRTHPVLYLFYEDMKENPKREIQKI
LEFVGHSLPEETVDFMVQHTSFKEMKKNPMTNYTTIPQEIMDHSISPFMR
KGMAGDWKTTFTVAQNERFDADYAEKMAGCSLSFRSEL
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 chain3qvv Chain B Residue 296 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qvv Directed evolution of sulfotransferases and paraoxonases by ancestral libraries.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		F81 K106 H108 V148
Binding residue
(residue number reindexed from 1)		F74 K99 H101 V141
Annotation score1
Binding affinityMOAD: Ki=38uM
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:3qvv, PDBe:3qvv, PDBj:3qvv
PDBsum3qvv
PubMed21723874
UniProtP50225|ST1A1_HUMAN Sulfotransferase 1A1 (Gene Name=SULT1A1)

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