Structure of PDB 4mo4 Chain C Binding Site BS01

Receptor Information
>4mo4 Chain C (length=354) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRYLGLMSGTSLDGMDIVLIEQGDRTTLLASHYLPMPAGLREDILALCVP
GPDEIARAAEVEQRWVALAAQGVRELLLQQQMSPDEVRAIGSHGQTIRHE
PARHFTVQIGNPALLAELTGIDVVADFRRRDVAAGGQGAPLVPAFHQALF
GDDDTSRAVLNIGGFSNVSLLSPGKPVRGFDCGPGNVLMDAWIHHQRGEH
FDRDGAWAASGQVNHALLASLLADEFFRERFNLPWLQEHLARHPALPAAD
IQATLLELSARSISESLLDAQPDCEEVLVCGGGAFNTALMKRLAMLMPEA
RVASTDEYGIPPAWMEGMAFAWLAHRFLERLPGNCPDVTGALGPRTLGAL
YPAG
Ligand information
Ligand IDACP
InChIInChI=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
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(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 3.341Nc1ncnc2n(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
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain4mo4 Chain C Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mo4 Conformational Itinerary of Pseudomonas aeruginosa 1,6-Anhydro-N-acetylmuramic Acid Kinase during Its Catalytic Cycle.
Resolution1.67 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 score3
Binding affinityMOAD: 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4mo4, PDBe:4mo4, PDBj:4mo4
PDBsum4mo4
PubMed24362022
UniProtQ9I5Q5|ANMK_PSEAE Anhydro-N-acetylmuramic acid kinase (Gene Name=anmK)

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