Structure of PDB 4q47 Chain B Binding Site BS01

Receptor Information
>4q47 Chain B (length=502) Species: 243230 (Deinococcus radiodurans R1 = ATCC 13939 = DSM 20539) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LHDRALHLLQTIWGYPAFRGVQGEIVQQVAEGGNALVLMPTGGGKSLCYQ
LPSLLRPGTGIVVSPLIALMKDQVDTLRQNGVRAAFLNSTLLPHEAREVE
DALLRGDLDLLYVAPERLLMPRTLDLLERAPVALFAIDEAHCVSQWGHDF
RPEYQQLSVLAERFPELPRVALTATADERTRADIKSVLRLEDAPQFVSSF
DRPNIQYRVGLKDSPKTQLLHFIREEHPGDAGIVYCLSRKSVEETAKWLQ
AQGIDALAYHAGLSSTERNNVQERFLNEEGVIVCATVADKPNVRFVAHLD
LPKSMEGYYQETGRAGRDGLPSTAWMVYGLSDVVNVRRMLAQSDAPEEVK
RVEASKLDALLTYCEAATCRRQVLLHYFGEELSEPCGNCDVCLNPPRVRD
LTREAQMALSATIRTGNRFGAAHLTDVLLGRETDKVLAQGHHQLPTFGVG
KEHDEKLWRSVLRQLVSLGYLSADDHFGLRATGKSRGILKEGQKLLLRED
TL
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4q47 Chain B Residue 601 [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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PDB4q47 Crystal structure of Deinococcus radiodurans RecQ helicase catalytic core domain: the interdomain flexibility.
Resolution2.899 Å
Binding residue
(original residue number in PDB)		Y22 A24 R26 Q29 T48 G49 G51 K52 S53
Binding residue
(residue number reindexed from 1)		Y15 A17 R19 Q22 T41 G42 G44 K45 S46
Annotation score5
Enzymatic activity
Enzyme Commision number 5.6.2.4: DNA 3'-5' helicase.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003678 DNA helicase activity
GO:0004386 helicase activity
GO:0005524 ATP binding
GO:0043138 3'-5' DNA helicase activity
Biological Process
GO:0006260 DNA replication
GO:0006281 DNA repair
GO:0006310 DNA recombination
GO:0009432 SOS response

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4q47, PDBe:4q47, PDBj:4q47
PDBsum4q47
PubMed25243132
UniProtQ9RUU2

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