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Structure of PDB 4mo4 Chain C Binding Site BS01

Receptor Information

>4mo4 Chain C (length=354) Species: 287 (Pseudomonas aeruginosa)

PRYLGLMSGTSLDGMDIVLIEQGDRTTLLASHYLPMPAGLREDILALCVP
GPDEIARAAEVEQRWVALAAQGVRELLLQQQMSPDEVRAIGSHGQTIRHE
PARHFTVQIGNPALLAELTGIDVVADFRRRDVAAGGQGAPLVPAFHQALF
GDDDTSRAVLNIGGFSNVSLLSPGKPVRGFDCGPGNVLMDAWIHHQRGEH
FDRDGAWAASGQVNHALLASLLADEFFRERFNLPWLQEHLARHPALPAAD
IQATLLELSARSISESLLDAQPDCEEVLVCGGGAFNTALMKRLAMLMPEA
RVASTDEYGIPPAWMEGMAFAWLAHRFLERLPGNCPDVTGALGPRTLGAL
YPAG

Ligand information

• Ligand ID: ACP
• InChI: InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
• InChIKey: UFZTZBNSLXELAL-IOSLPCCCSA-N
• SMILES:
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
• Formula: C11 H18 N5 O12 P3
• Name: PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
  ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
• ChEMBL: CHEMBL133463
• DrugBank: DB03909
• ZINC: ZINC000008295124
• PDB chain: 4mo4 Chain C Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4mo4 Conformational Itinerary of Pseudomonas aeruginosa 1,6-Anhydro-N-acetylmuramic Acid Kinase during Its Catalytic Cycle.
• Resolution: 1.67 Å
• Binding residue (original residue number in PDB): G164 N187 D191 F202 R204 D205 G292 F295 N296
• Binding residue (residue number reindexed from 1): G163 N186 D190 F201 R203 D204 G282 F285 N286
• Annotation score: 3
• Binding affinity: MOAD: Kd=0.06mM

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

External links

• PDB: RCSB:4mo4, PDBe:4mo4, PDBj:4mo4
• PDBsum: 4mo4
• PubMed: 24362022
• UniProt: Q9I5Q5|ANMK_PSEAE Anhydro-N-acetylmuramic acid kinase (Gene Name=anmK)

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