Structure of PDB 2wwc Chain A Binding Site BS01

Receptor Information

>2wwc Chain A (length=431) Species: 171101 (Streptococcus pneumoniae R6)

AAAYWDGDYYVKDDGSKAQSEWIFDNYYKAWFYINSDGRYSQNEWHGNYY
LKSGGYMAQNEWIYDSNYKSWFYLKSDGAYAHQEWQLIGNKWYYFKKWGY
MAKSQWQGSYFLNGQGAMIQNEWLYDPAYSAYFYLKSDGTYANQEWQKVG
GKWYYFKKWGYMARNEWQGNYYLTGSGAMATDEVIMDGARYIFAASGELK
EKKDLNVGWVHRDGKRYFFNNREEQVGTEHAKKIIDISEHNGRINDWKKV
IDENEVDGVIVRLGYSGKEDKELAHNIKELNRLGIPYGVYLYTYAENETD
AENDAKQTIELIKKYNMNLSYPIYYDVQNWEYVNKSKRAPSDTDTWVKII
NKYMDTMKQAGYQNVYVYSYRSLLQTRLKHPDILKHVNWVAAYTNALEWE
NPYYSGEKGWQYTSSEYMKGIQGRVDVSVWY

Ligand information

• Ligand ID: CHT
• InChI: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
• InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: C[N+](C)(C)CCO
  ACDLabs 10.04: OCC[N+](C)(C)C
• Formula: C5 H14 N O
• Name: CHOLINE ION
• ChEMBL: CHEMBL920
• DrugBank: DB00122
• ZINC: ZINC000003079337
• PDB chain: 2wwc Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2wwc Insights Into Pneumococcal Fratricide from the Crystal Structures of the Modular Killing Factor Lytc.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): W42 Y65 F69 Y77 G91 Y93
• Binding residue (residue number reindexed from 1): W5 Y28 F32 Y40 G54 Y56
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): Y117
• Catalytic site (residue number reindexed from 1): Y80
• Enzyme Commision number: 3.2.1.17: lysozyme.

Gene Ontology

Molecular Function

• GO:0003796 lysozyme activity
• GO:0016798 hydrolase activity, acting on glycosyl bonds

Biological Process

• GO:0009253 peptidoglycan catabolic process
• GO:0016052 carbohydrate catabolic process
• GO:0016998 cell wall macromolecule catabolic process

External links

• PDB: RCSB:2wwc, PDBe:2wwc, PDBj:2wwc
• PDBsum: 2wwc
• PubMed: 20400948
• UniProt: Q8DP07