Structure of PDB 7jqq Chain A Binding Site BS03

Receptor Information
>7jqq Chain A (length=327) Species: 10756 (Salasvirus phi29) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLFYNPQKMLSYDRILNFVIGARGIGKSYAMKVYPINRFIKYGEQFIYVR
RYKPELAKVSNYFNDVAQEFPDHELVVKGRRFYIDGKLAGWAIPLSVWQS
EKSNAYPNVSTIVFDEFIREKDNSNYIPNEVSALLNLMDTVFRNRERVRC
ICLSNAVSVVNPYFLFFNLVPDVNKRFNVYDDALIEIPDSLDFSSERRKT
RFGRLIDGTEYGEMSLDNQFIGDSQVFIEKRSKDSKFVFSIVYNGFTLGV
WVDVNQGLMYIDTAHDPSTKNVYTLTTDDLNENMMLITNYKNNYHLRKLA
SAFMNGYLRFDNQVIRNIAYELFRKMR
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain7jqq 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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PDB7jqq A viral genome packaging motor transitions between cyclic and helical symmetry to translocate dsDNA.
Resolution4.1 Å
Binding residue
(original residue number in PDB)		F6 G27 I28 G29 K30 S31 Y32 D68
Binding residue
(residue number reindexed from 1)		F3 G24 I25 G26 K27 S28 Y29 D65
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003723 RNA binding
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0019073 viral DNA genome packaging

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7jqq, PDBe:7jqq, PDBj:7jqq
PDBsum7jqq
PubMed33962953
UniProtP11014|PKG16_BPPH2 DNA packaging protein (Gene Name=16)

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