Structure of PDB 4nmn Chain B Binding Site BS01

Receptor Information
>4nmn Chain B (length=412) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PCDESAERAVLGSMLEDPENIPLVLEYLKEEDFCIDEHKLLFRVLTNLWS
EGNKLDFVLIKDHLEKKPIDWLEELYEEAVSPDTLEEVCKIVKQRSAQRA
IIQLGIELIHKGKENKDFHTLIEEAQSRIFSIAESATSTQFYHVKDVAEE
VIELIYKFKSSDRLVTGLPSGFTELDLKTTGFHPGDLIILAARPGMGKTA
FMLSIIYNLAKDEGKPSAVFSLEMSKEQLVMRLLSMMSEVPLFKIRSGSI
SNEDLKKLEASAIELAKYDIYLDDTPALTTTDLRIRARKLRKEKEVEFVA
VDYLQLLRPPVRKSPRQEEVAEVSRNLKALAKELRIPVMALAQLSKRPQL
ADLRESGQIEQDADLILFLHRPEYYTPEEQGIAEVIIAKQRQGPTDIVKL
AFIKEYTKFANL
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 chain4nmn Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nmn Nucleotide and partner-protein control of bacterial replicative helicase structure and function.
Resolution3.301 Å
Binding residue
(original residue number in PDB)		R417 Q418
Binding residue
(residue number reindexed from 1)		R391 Q392
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.12: DNA helicase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003678 DNA helicase activity
GO:0004386 helicase activity
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
GO:0046872 metal ion binding
Biological Process
GO:0006260 DNA replication
GO:0006268 DNA unwinding involved in DNA replication
GO:0006269 DNA replication, synthesis of primer
GO:0032508 DNA duplex unwinding
Cellular Component
GO:0005829 cytosol
GO:1990077 primosome complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4nmn, PDBe:4nmn, PDBj:4nmn
PDBsum4nmn
PubMed24373746
UniProtO67450

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