Structure of PDB 7pbr Chain D Binding Site BS01

Receptor Information
>7pbr Chain D (length=313) Species: 1308 (Streptococcus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLRPQYFKEYIGQDKVKDQLKIFIEAAKLRDEALDHTLLFGPPGLGKTTM
AFVIANEMGVNLKQTSGPAIEKAGDLVAILNDLEPGDILFIDEIHRMPMA
VEEVLYSAMEDYYIDIMIGAGETSRSVHLDLPPFTLVGATTRAGMLSNPL
RARFGINGHMEYYELPDLTEIVERTSEIFEMTITPEAALELARRSRGTPR
IANRLLKRVRDYAQIMGDGVIDDKIADQALTMLDVDHEGLDYVDQKILRT
MIEMYGGGPVGLGTLSVNIAEERETVEDMYEPYLIQKGFIMRTRTGRVAT
AKAYEHMGYDYTR
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 chain7pbr Chain D 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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PDB7pbr Mechanism of AAA+ ATPase-mediated RuvAB-Holliday junction branch migration.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L20 R21 P22 P61 G62 G64 K65 T66 T67 Y181 R218
Binding residue
(residue number reindexed from 1)		L2 R3 P4 P43 G44 G46 K47 T48 T49 Y163 R200
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.4.12: DNA helicase.
Gene Ontology
Molecular Function
GO:0000400 four-way junction DNA binding
GO:0003677 DNA binding
GO:0005524 ATP binding
GO:0009378 four-way junction helicase activity
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0006281 DNA repair
GO:0006310 DNA recombination
GO:0032508 DNA duplex unwinding
Cellular Component
GO:0005737 cytoplasm
GO:0048476 Holliday junction resolvase complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7pbr, PDBe:7pbr, PDBj:7pbr
PDBsum7pbr
PubMed36002576
UniProtQ5M2B1|RUVB_STRT2 Holliday junction branch migration complex subunit RuvB (Gene Name=ruvB)

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