Structure of PDB 8evx Chain B Binding Site BS02

Receptor Information
>8evx Chain B (length=305) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKLKVAVLFGGSSEERDVSIASGAQVIQALRSAGHQVLAVDTASGLLGAE
EERGELAGVDVFFLALHGGTGEDGTLQALLDAGGFAYTGSGHLASAMAMD
KDVAKRLFLAAGVETASWLMAPASEEEVREQLGFPLVVKPNSQGSTVGLS
IVHSQAELQPAIELAGRYGDEVMLERFVAGREVTVGVLDDQALPVGEILL
GGQEVFDYEHKYQAGAVREVFPADLPPAIAAEAQRLALKVHRALKLSGYS
RTDFRLDEQGRLWCLEVNTLPGMTATSLLPQAAAAAGIGFAELCERICRL
GIERC
Ligand information
Ligand IDDS0
InChIInChI=1S/C3H7N2O5P/c4-2-1-9-5-3(2)10-11(6,7)8/h2H,1,4H2,(H2,6,7,8)/t2-/m1/s1
InChIKeySFMNESRSKJTEMJ-UWTATZPHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH]1CON=C1O[P](O)(O)=O
OpenEye OEToolkits 1.9.2C1[C@H](C(=NO1)OP(=O)(O)O)N
ACDLabs 12.01O=P(O)(OC1=NOCC1N)O
OpenEye OEToolkits 1.9.2C1C(C(=NO1)OP(=O)(O)O)N
CACTVS 3.385N[C@@H]1CON=C1O[P](O)(O)=O
FormulaC3 H7 N2 O5 P
Name[(4R)-4-azanyl-4,5-dihydro-1,2-oxazol-3-yl] dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000263621035
PDB chain8evx Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8evx Comparative functional and structural analysis of Pseudomonas aeruginosa d-alanine-d-alanine ligase isoforms as prospective antibiotic targets.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		E18 S178 K244 Y245 R284 E299 N301 P304 G305
Binding residue
(residue number reindexed from 1)		E15 S145 K211 Y212 R251 E266 N268 P271 G272
Annotation score1
Enzymatic activity
Enzyme Commision number 6.3.2.4: D-alanine--D-alanine ligase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005524 ATP binding
GO:0008716 D-alanine-D-alanine ligase activity
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8evx, PDBe:8evx, PDBj:8evx
PDBsum8evx
PubMed37581574
UniProtQ9HWI0|DDLA_PSEAE D-alanine--D-alanine ligase A (Gene Name=ddlA)

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