Structure of PDB 4x36 Chain A Binding Site BS02

Receptor Information
>4x36 Chain A (length=318) Species: 170187 (Streptococcus pneumoniae TIGR4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEINVSKLRTDLPQVGVQPYRQVHAHSTGNPHSTVQNEADYHWRKDPELG
FFSHIVGNGCIMQVGPVDNGAWDVGGGWNAETYAAVELIESHSTKEEFMT
DYRLYIELLRNLADEAGLPKTLDTGSLAGIKTHEYCTNNQPNNHSDHVDP
YPYLAKWGISREQFKHDIENGLTIETGWQKNDTGYWYVHSDGSYPKDKFE
KINGTWYYFDSSGYMLADRWRKHTDGNWYWFDNSGEMATGWKKIADKWYY
FNEEGAMKTGWVKYKDTWYYLDAKEGAMVSNAFIQSADGTGWYYLKPDGT
LADKPEFTVEPDGLITVK
Ligand information
Ligand IDCHT
InChIInChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
InChIKeyOEYIOHPDSNJKLS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		C[N+](C)(C)CCO
ACDLabs 10.04OCC[N+](C)(C)C
FormulaC5 H14 N O
NameCHOLINE ION
ChEMBLCHEMBL920
DrugBankDB00122
ZINCZINC000003079337
PDB chain4x36 Chain A Residue 408 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4x36 Full-length structure of the major autolysin LytA.
Resolution2.101 Å
Binding residue
(original residue number in PDB)		W220 W228 E275
Binding residue
(residue number reindexed from 1)		W220 W228 E275
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N69 A71 K165
Catalytic site (residue number reindexed from 1) N69 A71 K165
Enzyme Commision number 3.5.1.28: N-acetylmuramoyl-L-alanine amidase.
Gene Ontology
Molecular Function
GO:0008745 N-acetylmuramoyl-L-alanine amidase activity
GO:0016787 hydrolase activity
Biological Process
GO:0009253 peptidoglycan catabolic process
GO:0030420 establishment of competence for transformation
GO:0030435 sporulation resulting in formation of a cellular spore
GO:0071555 cell wall organization
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4x36, PDBe:4x36, PDBj:4x36
PDBsum4x36
PubMed26057677
UniProtP06653|ALYS_STRPN Autolysin (Gene Name=lytA)

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