Structure of PDB 8evz Chain A Binding Site BS04

Receptor Information
>8evz Chain A (length=313) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CLDSLLNGTQDPKAFGRVAVLFGGKSAEREVSLKSGAMVLQSLLAAGVDA
FGIDVGEDLLQRLVEEKIDRAFIILHGRGGEDGSMQGLLECAGIPYTGSG
VLASALAMDKLRTKRVWLSLGLPTPDYAVLASEDDCREAAQRLGFPLIVK
PAHEGSSIGMAKVGGLDELIAAWREAARYDSQVLVEQWISGPEFTVATLR
GQVLPAIRLGTPHTFYDYDAKYLASDTRYQVPCGLDEAKERELKELTARA
CDALGIQGWGRADVMQDAEGRFWLLEVNTAPGMTDHSLVPMAARAAGLDF
QQLVLAILADSRE
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 chain8evz Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8evz Comparative functional and structural analysis of Pseudomonas aeruginosa d-alanine-d-alanine ligase isoforms as prospective antibiotic targets.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		E31 H79 S159 K224 R264 E279 N281 G285
Binding residue
(residue number reindexed from 1)		E28 H76 S156 K221 R261 E276 N278 G282
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:8evz, PDBe:8evz, PDBj:8evz
PDBsum8evz
PubMed37581574
UniProtQ9LCT6|DDLB_PSEAE D-alanine--D-alanine ligase B (Gene Name=ddlB)

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