Structure of PDB 3qbw Chain B Binding Site BS01

Receptor Information
>3qbw Chain B (length=356) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRYLGLMSGTSLDGMDIVLIEQGDRTTLLASHYLPMPAGLREDILALCVP
GPDEIARAAEVEQRWVALAAQGVRELLLQQQMSPDEVRAIGSHGQTIRHE
PARHFTVQIGNPALLAELTGIDVVADFRRRDVAAGGQGAPLVPAFHQALF
GTSRAVLNIGGFSNVSLLSPGKPVRGFDCGPGNVLMDAWIHHQRGEHFDR
DGAWAASGQVNHALLASLLADEFFAARGPKSTGRERFNLPWLQEHLALPA
ADIQATLLELSARSISESLLDAQPDCEEVLVCGGGAFNTALMKRLAMLMP
EARVASTDEYGIPPAWMEGMAFAWLAHRFLERLPGNCPDVTGALGPRTLG
ALYPAG
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 chain3qbw Chain B Residue 602 [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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PDB3qbw Molecular Basis of 1,6-Anhydro Bond Cleavage and Phosphoryl Transfer by Pseudomonas aeruginosa 1,6-Anhydro-N-acetylmuramic Acid Kinase.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		G10 S12 D14 N187 D191 F202 D205 G291 G292 F295 N296
Binding residue
(residue number reindexed from 1)		G9 S11 D13 N183 D187 F198 D201 G283 G284 F287 N288
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.170: anhydro-N-acetylmuramic acid kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
Biological Process
GO:0006040 amino sugar metabolic process
GO:0009254 peptidoglycan turnover
GO:0016310 phosphorylation
GO:0046677 response to antibiotic
GO:0097175 1,6-anhydro-N-acetyl-beta-muramic acid catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3qbw, PDBe:3qbw, PDBj:3qbw
PDBsum3qbw
PubMed21288904
UniProtQ9I5Q5|ANMK_PSEAE Anhydro-N-acetylmuramic acid kinase (Gene Name=anmK)

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