Structure of PDB 6xl8 Chain B Binding Site BS06

Receptor Information
>6xl8 Chain B (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKQLPQAIIIGVKKGGTRALLEFLRVHPDVRAVGAEPHFFDRSYDKGLAW
YRDLMPRTLDGQITMEKTPSYFVTREAPARISAMSKDTKLIVVVRDPVTR
AISDYTQTLSKRPDIPTFESLTFKNRTAGLIDTSWSAIQIGIYAKHLEHW
LRHFPIRQMLFVSGERLISDPAGELGRVQDFLGLKRIITDKHFYFNKTKG
FPCLKKAEGSSRPHCLGKTKGRTHPEIDREVVRRLREFYRPFNLKFYQMT
GHDFGWD
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 chain6xl8 Chain B Residue 503 [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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PDB6xl8 Deciphering the substrate recognition mechanisms of the heparan sulfate 3- O -sulfotransferase-3.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		K162 G164 T165 R166 A167 R243 S251 F349 K368 G369 R370 H372
Binding residue
(residue number reindexed from 1)		K14 G16 T17 R18 A19 R95 S103 F201 K220 G221 R222 H224
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:6xl8, PDBe:6xl8, PDBj:6xl8
PDBsum6xl8
PubMed34458837
UniProtQ9Y663|HS3SA_HUMAN Heparan sulfate glucosamine 3-O-sulfotransferase 3A1 (Gene Name=HS3ST3A1)

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