Structure of PDB 3wo0 Chain A Binding Site BS03

Receptor Information
>3wo0 Chain A (length=465) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTVLVIADLGGCPPHMFYKSAAEKYNLVSFIPRPFAITASHAALIEKYSV
AVIKDKDYFKSLADFEHPDSIYWAHEDHNKPEEEVVEQIVKVAEMFGADA
ITTNNELFIAPMAKACERLGLRGAGVQAAENARDKNKMRDAFNKAGVKSI
KNKRVTTLEDFRAALEEIGTPLILKPTYLASSIGVTLITDTETAEDEFNR
VNDYLKSINVPKAVTFEAPFIAEEFLQGEYGDWYQTEGYSDYISIEGIMA
DGEYFPIAIHDKTPQIGFTETSHITPSILDEEAKKKIVEAAKKANEGLGL
QNCATHTEIKLMKNREPGLIESAARFAGWNMIPNIKKVFGLDMAQLLLDV
LCFGKDADLPDGLLDQEPYYVADCHLYPQHFKQNGQIPETAEDLVIEAID
IPDGLLKGDTEIVSFSAAAPGTSVDLTLFEAFNSIAAFELKGSNSQDVAE
SIRQIQQHAKLTAKY
Ligand information
Ligand IDALA
InChIInChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
InChIKeyQNAYBMKLOCPYGJ-REOHCLBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(=O)O)N
CACTVS 3.341C[CH](N)C(O)=O
ACDLabs 10.04O=C(O)C(N)C
CACTVS 3.341C[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)O)N
FormulaC3 H7 N O2
NameALANINE
ChEMBLCHEMBL279597
DrugBankDB00160
ZINCZINC000004658553
PDB chain3wo0 Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wo0 Single Mutation Alters the Substrate Specificity of l-Amino Acid Ligase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E273 H309 E311 R328 G331
Binding residue
(residue number reindexed from 1)		E270 H306 E308 R325 G328
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.2.49: L-alanine--L-anticapsin ligase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0034026 L-amino-acid alpha-ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0017000 antibiotic biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3wo0, PDBe:3wo0, PDBj:3wo0
PDBsum3wo0
PubMed24702628
UniProtP39641|BACD_BACSU Alanine--anticapsin ligase (Gene Name=bacD)

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