Structure of PDB 5cou Chain A Binding Site BS01

Receptor Information
>5cou Chain A (length=339) Species: 5762 (Naegleria gruberi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGVRKLATIRTAGEITPIAGAEAIECCHVDGWTCVIKKGEFKQGDRGVYF
EIDSFIKEDNDRYPMLSKQVIDYEGQRGTRLRTARLRGQLSQGLFLPMDR
FPELASNQVGDDVTEILGITKWEPPISTNLSGEILGEFPTFISKTDQERV
QNLIPQIEENKGQKFEVTVMLDGSSMTVYRKDDHIGVCGRNWELRETATN
AQWHAARRNKMIEGLQFLNRNLALQGEIIGESIQGNLEKLKGQDFYLFDI
YDIDKAQYLTPIERQSLVKQLNDNGFTVKHVPILDDLELNHTAEQILAMA
DGPSLNKNVKREGLVFKRLDGKFSFKAISNAYLEKHKDR
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 chain5cou 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5cou Structure and two-metal mechanism of a eukaryal nick-sealing RNA ligase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R4 K121 T145 R149 T168 M170 L171 S175 E227 F248 V315 K317 K326
Binding residue
(residue number reindexed from 1)		R4 K121 T145 R149 T168 M170 L171 S175 E227 F248 V315 K317 K326
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5cou, PDBe:5cou, PDBj:5cou
PDBsum5cou
PubMed26512110
UniProtD2W2Z5

[Back to BioLiP]