Structure of PDB 1t8u Chain A Binding Site BS02

Receptor Information
>1t8u Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNSGTLALLLDEGSKQLPQAIIIGVKKGGTRALLEFLRVHPDVRAVGAEP
HFFDRSYDKGLAWYRDLMPRTLDGQITMEKTPSYFVTREAPARISAMSKD
TKLIVVVRDPVTRAISDYTQTLSKRPDIPTFESLTFKNGLIDTSWSAIQI
GIYAKHLEHWLRHFPIRQMLFVSGERLISDPAGELGRVQDFLGLKRIITD
KHFYFNKTKGFPCLKKAEGSSRPHCLGKTKGRTHPEIDREVVRRLREFYR
PFNLKFYQMTGHDFGWDG
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 602 [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 L364 K368 G369 R370 H372
Binding residue
(residue number reindexed from 1)		K27 G29 T30 R31 A32 R108 S116 I178 F211 L226 K230 G231 R232 H234
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K162 E184 H186 D189 K215 K368
Catalytic site (residue number reindexed from 1) K27 E49 H51 D54 K80 K230
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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