Structure of PDB 3uan Chain A Binding Site BS01

Receptor Information
>3uan Chain A (length=256) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STQQLPQTIIIGVRKGGTRALLEMLSLHPDVAAAENEVHFFDWEEHYSQG
LGWYLTQMPFSSPHQLTVEKTPAYFTSPKVPERIHSMNPTIRLLLILRDP
SERVLSDYTQVLYNHLQKHKPYPPIEDLLMRRLNLDYKALNRSLYHAHML
NWLRFFPLGHIHIVDGDRLIRDPFPEIQKVERFLKLSPQINASNFYFNKT
KGFYCLRDSGKDRCLHESKGRAHPQVDPKLLDKLHEYFHEPNKKFFKLVG
RTFDWH
Ligand information
Ligand IDSGN
InChIInChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1
InChIKeyDQTRACMFIGDHSN-UKFBFLRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O
CACTVS 3.341O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O)(=O)=O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O
ACDLabs 10.04O=S(=O)(O)OCC1OC(O)C(NS(=O)(=O)O)C(O)C1O
CACTVS 3.341O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O
FormulaC6 H13 N O11 S2
Name2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose;
N,O6-DISULFO-GLUCOSAMINE;
6-O-sulfo-N-sulfo-alpha-D-glucosamine;
2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucose;
2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucose;
2-deoxy-6-O-sulfo-2-(sulfoamino)-glucose
ChEMBL
DrugBankDB03959
ZINC
PDB chain3uan Chain C Residue 2 [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)		N167 H168 K171 K173 R197
Binding residue
(residue number reindexed from 1)		N114 H115 K118 K120 R142
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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