Structure of PDB 4mo5 Chain A Binding Site BS02

Receptor Information
>4mo5 Chain A (length=345) 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
FDRDGAWAASGQVNHALLASLLAFNLPWLQEHLARHAADIQATLLELSAR
SISESLLDAQPDCEEVLVCGGGAFNTALMKRLAMLMPEARVASTDEYGIP
PAWMEGMAFAWLAHRFLERLPGNCPDVTGALGPRTLGALYPAGSH
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 chain4mo5 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mo5 Conformational Itinerary of Pseudomonas aeruginosa 1,6-Anhydro-N-acetylmuramic Acid Kinase during Its Catalytic Cycle.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		N187 D191 F202 R204 D205 G292 F295
Binding residue
(residue number reindexed from 1)		N186 D190 F201 R203 D204 G271 F274
Annotation score3
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:4mo5, PDBe:4mo5, PDBj:4mo5
PDBsum4mo5
PubMed24362022
UniProtQ9I5Q5|ANMK_PSEAE Anhydro-N-acetylmuramic acid kinase (Gene Name=anmK)

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