Structure of PDB 8efy Chain K Binding Site BS03

Receptor Information
>8efy Chain K (length=304) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDLALRPKTLDEYIGQERLKQKLRVYLEAAKARKEPLEHLLLFGPPGLGK
TTLAHVIAHELGVNLRVTSGPAIPGDLAAILANSLEEGDILFIDEIHRLS
RQAEEHLYPAMEDFVMRTIRLELPRFTLIGATTRPGLITAPLLSRFGIVE
HLEYYTPEELAQGVMRDARLLGVRITEEAALEIGRRSRGTMRVAKRLFRR
VRDFAQVAGEEVITRERALEALAALGLDELGLEKRDREILEVLILRFGGG
PVGLATLATALSEDPGTLEEVHEPYLIRQGLLKRTPRGRVATELAYRHLG
YPPP
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 chain8efy Chain K Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8efy Structure of double homo-hexameric AAA+ ATPase RuvB motor binding with DNA substrate
Resolution3.16 Å
Binding residue
(original residue number in PDB)		R7 Y14 I15 P47 G48 L49 G50 T53 M204 R205
Binding residue
(residue number reindexed from 1)		R6 Y13 I14 P46 G47 L48 G49 T52 M191 R192
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:8efy, PDBe:8efy, PDBj:8efy
PDBsum8efy
PubMed
UniProtQ5SL87|RUVB_THET8 Holliday junction branch migration complex subunit RuvB (Gene Name=ruvB)

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