Structure of PDB 1vkj Chain B Binding Site BS01

Receptor Information
>1vkj Chain B (length=258) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STQQLPQTIIIGVRKGGTRALLEMLSLHPDVAAAENEVHFFDWEEHYSQG
LGWYLTQMPFSSPHQLTVEKTPAYFTSPKVPERIHSMNPTIRLLLILRDP
SERVLSDYTQVLYNHLQKHKPYPPIEDLLMRDGRLNLDYKALNRSLYHAH
MLNWLRFFPLGHIHIVDGDRLIRDPFPEIQKVERFLKLSPQINASNFYFN
KTKGFYCLRDSGKDRCLHESKGRAHPQVDPKLLDKLHEYFHEPNKKFFKL
VGRTFDWH
Ligand information
Ligand IDA3P
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyWHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC10 H15 N5 O10 P2
NameADENOSINE-3'-5'-DIPHOSPHATE
ChEMBLCHEMBL574817
DrugBankDB01812
ZINCZINC000004228234
PDB chain1vkj Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1vkj Crystal structure and mutational analysis of heparan sulfate 3-O-sulfotransferase isoform 1
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K68 G70 T71 R72 A73 R151 S159 I225 F258 L270 K274 G275
Binding residue
(residue number reindexed from 1)		K15 G17 T18 R19 A20 R98 S106 I172 F205 L217 K221 G222
Annotation score5
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:1vkj, PDBe:1vkj, PDBj:1vkj
PDBsum1vkj
PubMed15060080
UniProtO35310|HS3S1_MOUSE Heparan sulfate glucosamine 3-O-sulfotransferase 1 (Gene Name=Hs3st1)

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