Structure of PDB 6ll9 Chain B Binding Site BS01

Receptor Information
>6ll9 Chain B (length=266) Species: 644 (Aeromonas hydrophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIHVLLLCGGGGSEHEVSLRSANFLEQQLGLLPGVDVTRVEMFADRWLSA
DGRECKLGLDKLLSFDSVARPVDYVVPCIHGYPGETGDLQSFLELAGLPY
LGCDAEASKICFNKISTKLWLSAIGIPNTPYLFLTEQNDAALSEAKAALV
KGIADAFKAVPRELEVAVYQYGDELVATYPGEICALRAEGLTQAQADAIH
EYALKAFRQLKLTHLSRIDFFLTEEGEILLNEINTFPGMTSISMFPKLLE
HHGHRFVDYLEQILRK
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 chain6ll9 Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ll9 Insights into the Inhibition ofAeromonas hydrophilad-Alanine-d-Alanine Ligase by Integration of Kinetics and Structural Analysis.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G299 S304
Binding residue
(residue number reindexed from 1)		G238 S243
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) V19 R22 H82 R278 G299 I303
Catalytic site (residue number reindexed from 1) V17 R20 H80 R217 G238 I242
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:6ll9, PDBe:6ll9, PDBj:6ll9
PDBsum6ll9
PubMed32609505
UniProtA0KKW8|DDL_AERHH D-alanine--D-alanine ligase (Gene Name=ddl)

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