Structure of PDB 3ckl Chain B Binding Site BS01

Receptor Information
>3ckl Chain B (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLSPKDILRKDLKLVHGYPMTCAFASNWEKIEQFHSRPDDIVIATYPKSG
TTWVSEIIDMILNDGDIEKCKRGFITEKVPMLEMTLPGLRTSGIEQLEKN
PSPRIVKTHLPTDLLPKSFWENNCKMIYLARNAKDVSVSYYHFDLMNNLQ
PFPGTWEEYLEKFLTGKVAYGSWFTHVKNWWKKKEEHPILFLYYEDMKEN
PKEEIKKIIRFLEKNLNDEILDRIIHHTSFEVMKDNPLVNYTHLPTTVMD
HSKSPFMRKGTAGDWKNYFTVAQNEKFDAIYETEMSKTALQFRTEI
Ligand information
Ligand IDSTL
InChIInChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
InChIKeyLUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C=Cc2cc(cc(c2)O)O)O
CACTVS 3.341Oc1ccc(cc1)C=Cc2cc(O)cc(O)c2
ACDLabs 10.04Oc2cc(\C=C\c1ccc(O)cc1)cc(O)c2
CACTVS 3.341Oc1ccc(cc1)/C=C/c2cc(O)cc(O)c2
OpenEye OEToolkits 1.5.0c1cc(ccc1\C=C\c2cc(cc(c2)O)O)O
FormulaC14 H12 O3
NameRESVERATROL
ChEMBLCHEMBL165
DrugBankDB02709
ZINCZINC000000006787
PDB chain3ckl Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ckl Crystal structure of human cytosolic sulfotransferase SULT1B1 in complex with PAP and resveratrol.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F24 M81 H109 F143 N147 L244 V248
Binding residue
(residue number reindexed from 1)		F24 M81 H109 F143 N147 L244 V248
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K48 H109 S139
Catalytic site (residue number reindexed from 1) K48 H109 S139
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:0006068 ethanol catabolic process
GO:0006576 biogenic amine metabolic process
GO:0006805 xenobiotic metabolic process
GO:0009812 flavonoid metabolic process
GO:0018958 phenol-containing compound metabolic process
GO:0030855 epithelial cell differentiation
GO:0042403 thyroid hormone 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
View graph for
Cellular Component
External links
PDB RCSB:3ckl, PDBe:3ckl, PDBj:3ckl
PDBsum3ckl
PubMed
UniProtO43704|ST1B1_HUMAN Sulfotransferase 1B1 (Gene Name=SULT1B1)

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