Structure of PDB 3uan Chain B Binding Site BS05

Receptor Information
>3uan Chain B (length=254) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQQLPQTIIIGVRKGGTRALLEMLSLHPDVAAAENEVHFFDWEEHYSQGL
GWYLTQMPFSSPHQLTVEKTPAYFTSPKVPERIHSMNPTIRLLLILRDPS
ERVLSDYTQVLYNHLQKHKPYPPIEDLLMRRLNLDYKALNRSLYHAHMLN
WLRFFPLGHIHIVDGDRLIRDPFPEIQKVERFLKLSPQINASNFYFNKTK
GFYCLRDSGKDRCLHESKGRAHPVDPKLLDKLHEYFHEPNKKFFKLVGRT
FDWH
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 chain3uan Chain D Residue 5 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uan Dissecting the substrate recognition of 3-O-sulfotransferase for the biosynthesis of anticoagulant heparin.
Resolution1.844 Å
Binding residue
(original residue number in PDB)		R72 E76 L270 H271
Binding residue
(residue number reindexed from 1)		R18 E22 L214 H215
Annotation score1
Enzymatic activity
Enzyme Commision number 2.8.2.23: [heparan sulfate]-glucosamine 3-sulfotransferase 1.
Gene Ontology
Molecular Function
GO:0008146 sulfotransferase activity
GO:0008467 [heparan sulfate]-glucosamine 3-sulfotransferase 1 activity
GO:0016740 transferase activity
Biological Process
GO:0006024 glycosaminoglycan biosynthetic process
GO:0015012 heparan sulfate proteoglycan biosynthetic process
Cellular Component
GO:0005794 Golgi apparatus
GO:0005796 Golgi lumen

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3uan, PDBe:3uan, PDBj:3uan
PDBsum3uan
PubMed22431632
UniProtO35310|HS3S1_MOUSE Heparan sulfate glucosamine 3-O-sulfotransferase 1 (Gene Name=Hs3st1)

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