Structure of PDB 1t8u Chain B Binding Site BS05

Receptor Information
>1t8u Chain B (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNSGTLALLLDEGSKQLPQAIIIGVKKGGTRALLEFLRVHPDVRAVGAEP
HFFDRSYDKGLAWYRDLMPRTLDGQITMEKTPSYFVTREAPARISAMSKD
TKLIVVVRDPVTRAISDYTQTLSKRPDIPTFESLTFKNRTAGLIDTSWSA
IQIGIYAKHLEHWLRHFPIRQMLFVSGERLISDPAGELGRVQDFLGLKRI
ITDKHFYFNKTKGFPCLKKAEGSSRPHCLGKTKGRTHPEIDREVVRRLRE
FYRPFNLKFYQMTGHDFGWDG
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 chain1t8u Chain B Residue 603 [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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PDB1t8u Structural analysis of the sulfotransferase (3-o-sulfotransferase isoform 3) involved in the biosynthesis of an entry receptor for herpes simplex virus 1
Resolution1.95 Å
Binding residue
(original residue number in PDB)		K162 G164 T165 R166 A167 R243 S251 I316 F349 P350 L364 K368 G369 R370 H372
Binding residue
(residue number reindexed from 1)		K27 G29 T30 R31 A32 R108 S116 I181 F214 P215 L229 K233 G234 R235 H237
Annotation score5
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:1t8u, PDBe:1t8u, PDBj:1t8u
PDBsum1t8u
PubMed15304505
UniProtQ9Y663|HS3SA_HUMAN Heparan sulfate glucosamine 3-O-sulfotransferase 3A1 (Gene Name=HS3ST3A1)

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