Structure of PDB 2faq Chain A Binding Site BS03

Receptor Information
>2faq Chain A (length=295) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAATAGVRISHPQRLIDPSIQASKLELAEFHARYADLLLRDLRERPVSLV
RGPDGIGGELFFQKHAARLKIPGIVQLDPALDPGHPPLLQIRSAEALVGA
VQMGSIEFHTWNASLANLERPDRFVLDLDPDPALPWKRMLEATQLSLTLL
DELGLRAFLKTSGGKGMHLLVPLERRHGWDEVKDFAQAISQHLARLMPER
FSAVSGPRNRVGKIFVDYLRNSRGASTVAAYSVRAREGLPVSVPVFREEL
DSLQGANQWNLRSLPQRLDELAGDDPWADYAGTRQRISAAMRRQL
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 chain2faq Chain A Residue 1304 [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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PDB2faq Atomic structure and nonhomologous end-joining function of the polymerase component of bacterial DNA ligase D
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F604 H651 D669 S704 H710 S768 R776 R778
Binding residue
(residue number reindexed from 1)		F62 H109 D127 S162 H168 S226 R234 R236
Annotation score4
Enzymatic activity
Enzyme Commision number 6.5.1.1: DNA ligase (ATP).
External links
PDB RCSB:2faq, PDBe:2faq, PDBj:2faq
PDBsum2faq
PubMed16446439
UniProtQ9I1X7|LIGD_PSEAE Multifunctional non-homologous end joining protein LigD (Gene Name=ligD)

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