Structure of PDB 8uch Chain A Binding Site BS01

Receptor Information
>8uch Chain A (length=380) Species: 1343739 (Palaeococcus pacificus DY20341) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVSSYFKGILLNLGLDEERIEVLENKGGIVEDEFEGMRYLRLKDSARSLR
RGTVVFDEHNIILGFPHIKRVVQLENGIRRAFKRKPFYVEEAVDGYNVRV
AKIGEKILVFTRGGFVCPFTTERIEDFITLDFFKDYPNMVLCGEMAGPES
PYLVEGPPYVKEDIQFFLFDIQEKKTGRSLPVEERLKLAEEYGIPSVEVF
GLYDLSRIDELHALIDRLTKEKREGIVMKSPDMKKIVKYVTPYANINDIK
IGARIFFDLPHGYFMQRIKRLAFYLAERKIRGEEFDEYARALGKVLLEPF
VESIWDISSGDDEIAELFTVRVKKLETAHKMVTHFERLRLKIHIDDIEVL
DNGYWRITFKRVYPDATKEMRELWNGHAFV
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8uch 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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PDB8uch Characterisation and Engineering of a Thermophilic RNA Ligase from Palaeococcus pacificus
Resolution2.14 Å
Binding residue
(original residue number in PDB)		V93 N97 E144 F169 V227 K229 K238
Binding residue
(residue number reindexed from 1)		V93 N97 E144 F169 V227 K229 K238
Annotation score4
Enzymatic activity
Enzyme Commision number 6.5.1.3: RNA ligase (ATP).
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:8uch, PDBe:8uch, PDBj:8uch
PDBsum8uch
PubMed38421610
UniProtA0A075LQ94

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