Structure of PDB 1nst Chain A Binding Site BS01

Receptor Information
>1nst Chain A (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPLWQDPCCDRFPKLLIIGPQKTGTTALYLFLGMHPDLSSNYPSSETFEE
IQFFNGHNYHKGIDWYMEFFPISDFYFEKSANYFDSEVAPRRAAALLPKA
KVLTILINPADRAYSWYQHQRAHDDPVALKYTFHEVITAGSDASSKLRAL
QNRCLVPGWYATHIERWLSAYHANQILVLDGKLLRTEPAKVMDMVQKFLG
VTNTIDYHKTLAFDPKKGFWCQLLEGGKTKCLGKSKGRKYPEMDLDSRAF
LKDYYRDHNIELSKLLYKMGQTLPTWLREDLQ
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 chain1nst Chain A Residue 301 [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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PDB1nst Crystal structure of the sulfotransferase domain of human heparan sulfate N-deacetylase/ N-sulfotransferase 1.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K614 G616 T617 T618 A619 S712 F816 L829 K833 G834 R835 Y837
Binding residue
(residue number reindexed from 1)		K22 G24 T25 T26 A27 S115 F219 L232 K236 G237 R238 Y240
Annotation score5
Enzymatic activity
Enzyme Commision number 2.8.2.8: [heparan sulfate]-glucosamine N-sulfotransferase.
3.5.1.-
Gene Ontology
Molecular Function
GO:0008146 sulfotransferase activity

View graph for
Molecular Function
External links
PDB RCSB:1nst, PDBe:1nst, PDBj:1nst
PDBsum1nst
PubMed10196134
UniProtP52848|NDST1_HUMAN Bifunctional heparan sulfate N-deacetylase/N-sulfotransferase 1 (Gene Name=NDST1)

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