Structure of PDB 5wrj Chain A Binding Site BS03

Receptor Information
>5wrj Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AYHKDMPLIFIGGVPRSGTTLMRAMLDAHPDIRCGEETRVIPRILALKQM
WSRSSKEKIRLDEAGVTDEVLDSAMQAFLLEIIVKHGEPAPYLCNKDPFA
LKSLTYLSRLFPNAKFLLMVRDGRASVHSMISRKVTIAGFDLNSYRDCLT
KWNRAIETMYNQCMEVGYKKCMLVHYEQLVLHPERWMRTLLKFLQIPWNH
SVLHHEEMIGKAGGVSLSKVERSTDQVIKPVNVGALSKWVGKIPPDVLQD
MAVIAPMLAKLGYDPYANPPNYGKP
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 chain5wrj Chain A Residue 401 [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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PDB5wrj Structural basis for the broad substrate specificity of the human tyrosylprotein sulfotransferase-1.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		R79 S80 G81 T82 T83 L84 R184 S192 R196 Y239 S286 Q289 V290 P293 N295 A298 K301
Binding residue
(residue number reindexed from 1)		R16 S17 G18 T19 T20 L21 R121 S129 R133 Y176 S223 Q226 V227 P230 N232 A235 K238
Annotation score5
Enzymatic activity
Enzyme Commision number 2.8.2.20: protein-tyrosine sulfotransferase.
Gene Ontology
Molecular Function
GO:0008476 protein-tyrosine sulfotransferase activity
Biological Process
GO:0006478 peptidyl-tyrosine sulfation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5wrj, PDBe:5wrj, PDBj:5wrj
PDBsum5wrj
PubMed28821720
UniProtO60507|TPST1_HUMAN Protein-tyrosine sulfotransferase 1 (Gene Name=TPST1)

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