Structure of PDB 7ljl Chain A Binding Site BS05

Receptor Information
>7ljl Chain A (length=347) Species: 550 (Enterobacter cloacae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMELQPQFNEFLANIRPTDTQKEDWKSGARTLRERLKNFEPLKEIVVSTF
LQGSIRRSTAIRPLGDKRPDVDIVVVTNLDHTRMSPTDAMDLFIPFLEKY
YPGKWETQGRSFGITLSYVELDLVITAIPESGAEKSHLEQLYKSESVLTV
NSLEEQTDWRLNKSWTPNTGWVEDAPASEWKAHPLVLPDREKNEWGRTHP
LAQIRWTAEKNRLCNGHYINLVRAVKWWRQQNSEDLPKYPKGYPLEHLIG
NALDNGTTSMAQGLVQLMDTFLSRWAAIYNQKSKPWLSDHGVAEHDVMAR
LTAEDFCSFYEGIASAAEIARNALASEEPQESAQLWRQLFGSKFPLP
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 chain7ljl Chain A Residue 406 [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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PDB7ljl Molecular basis of CD-NTase nucleotide selection in CBASS anti-phage defense.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		Q51 R109 L194 D196 R197 R204 T205 R307
Binding residue
(residue number reindexed from 1)		Q52 R110 L187 D189 R190 R197 T198 R300
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.7.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0005525 GTP binding
GO:0016779 nucleotidyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009117 nucleotide metabolic process
GO:0051607 defense response to virus

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7ljl, PDBe:7ljl, PDBj:7ljl
PDBsum7ljl
PubMed34077735
UniProtP0DSP4|CDND2_ENTH5 Cyclic AMP-AMP-GMP synthase (Gene Name=cdnD02)

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