Structure of PDB 8evw Chain B Binding Site BS02

Receptor Information
>8evw Chain B (length=326) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLKVAVLFGGSSEERDVSIASGAQVIQALRSAGHQVLAVDTASGLLGAEE
ERRLLASKVKEVPPDSDSLAILSAGELAGVDVFFLALHGGTGEDGTLQAL
LDAGGFAYTGSGHLASAMAMDKDVAKRLFLAAGVETASWLMAPASEEEVR
EQLGFPLVVKPNSQGSTVGLSIVHSQAELQPAIELAGRYGDEVMLERFVA
GREVTVGVLDDQALPVGEILLGGQEVFDYEHKYQAGAVREVFPADLPPAI
AAEAQRLALKVHRALKLSGYSRTDFRLDEQGRLWCLEVNTLPGMTATSLL
PQAAAAAGIGFAELCERICRLGIERC
Ligand information
Ligand IDDAL
InChIInChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
InChIKeyQNAYBMKLOCPYGJ-UWTATZPHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(=O)O)N
CACTVS 3.341C[CH](N)C(O)=O
CACTVS 3.341C[C@@H](N)C(O)=O
ACDLabs 10.04O=C(O)C(N)C
OpenEye OEToolkits 1.5.0C[C@H](C(=O)O)N
FormulaC3 H7 N O2
NameD-ALANINE
ChEMBLCHEMBL66693
DrugBankDB01786
ZINCZINC000004658556
PDB chain8evw Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8evw Comparative functional and structural analysis of Pseudomonas aeruginosa d-alanine-d-alanine ligase isoforms as prospective antibiotic targets.
Resolution1.22 Å
Binding residue
(original residue number in PDB)		E18 H100 Y245 R284 G305
Binding residue
(residue number reindexed from 1)		E14 H88 Y233 R272 G293
Annotation score5
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:8evw, PDBe:8evw, PDBj:8evw
PDBsum8evw
PubMed37581574
UniProtQ9HWI0|DDLA_PSEAE D-alanine--D-alanine ligase A (Gene Name=ddlA)

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