Structure of PDB 6xkg Chain B Binding Site BS07

Receptor Information
>6xkg Chain B (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALLLDEGSKQLPQAIIIGVKKGGTRALLEFLRVHPDVRAVGAEPHFFDR
SYDKGLAWYRDLMPRTLDGQITMEKTPSYFVTREAPARISAMSKDTKLIV
VVRDPVTRAISDYTQTLSKRPDIPTFESLTFKNRTAGLIDTSWSAIQIGI
YAKHLEHWLRHFPIRQMLFVSGERLISDPAGELGRVQDFLGLKRIITDKH
FYFNKTKGFPCLKKAEGSSRPHCLGKTKGRTHPEIDREVVRRLREFYRPF
NLKFYQMTGHDFGWDG
Ligand information
Ligand IDNGY
InChIInChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8+/m1/s1
InChIKeyWJFVEEAIYIOATH-PVFLNQBWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COS(=O)(=O)O)O)O
ACDLabs 10.04O=S(=O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O
CACTVS 3.341CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O
FormulaC8 H15 N O9 S
Name2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose;
2-(acetylamino)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose;
N-acetyl-6-O-sulfo-alpha-D-glucosamine;
2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucose;
2-acetamido-2-deoxy-6-O-sulfo-D-glucose;
2-acetamido-2-deoxy-6-O-sulfo-glucose
ChEMBL
DrugBank
ZINCZINC000013543979
PDB chain6xkg Chain E Residue 8 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6xkg Deciphering the substrate recognition mechanisms of the heparan sulfate 3- O -sulfotransferase-3.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		R173 G357 H362
Binding residue
(residue number reindexed from 1)		R33 G217 H222
Annotation score1
Enzymatic activity
Enzyme Commision number 2.8.2.30: [heparan sulfate]-glucosamine 3-sulfotransferase 3.
Gene Ontology
Molecular Function
GO:0008146 sulfotransferase activity

View graph for
Molecular Function
External links
PDB RCSB:6xkg, PDBe:6xkg, PDBj:6xkg
PDBsum6xkg
PubMed34458837
UniProtQ9Y663|HS3SA_HUMAN Heparan sulfate glucosamine 3-O-sulfotransferase 3A1 (Gene Name=HS3ST3A1)

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