Structure of PDB 6xkg Chain A Binding Site BS06

Receptor Information
>6xkg Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGSKQLPQAIIIGVKKGGTRALLEFLRVHPDVRAVGAEPHFFDRSYDKGL
AWYRDLMPRTLDGQITMEKTPSYFVTREAPARISAMSKDTKLIVVVRDPV
TRAISDYTQTLSKRPDIPTFESLTFKNRLIDTSWSAIQIGIYAKHLEHWL
RHFPIRQMLFVSGERLISDPAGELGRVQDFLGLKRIITDKHFYFNKTKGF
PCLKKAEGSSRPHCLGKTKGRTHPEIDREVVRRLREFYRPFNLKFYQMTG
HDFGWDG
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 chain6xkg Chain A Residue 502 [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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PDB6xkg Deciphering the substrate recognition mechanisms of the heparan sulfate 3- O -sulfotransferase-3.
Resolution1.55 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)		K16 G18 T19 R20 A21 R97 S105 I167 F200 L215 K219 G220 R221 H223
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:6xkg, PDBe:6xkg, PDBj:6xkg
PDBsum6xkg
PubMed34458837
UniProtQ9Y663|HS3SA_HUMAN Heparan sulfate glucosamine 3-O-sulfotransferase 3A1 (Gene Name=HS3ST3A1)

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