Structure of PDB 3htd Chain A Binding Site BS01

Receptor Information

>3htd Chain A (length=163) Species: 10665 (Tequatrovirus T4)

MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPDLNAAKSELDKAI
GRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAI
NQVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPDRAKRVI
TTFRTGTWDAYKN

Ligand information

• Ligand ID: JZ5
• InChI: InChI=1S/C5H5NOS/c7-6-4-5-2-1-3-8-5/h1-4,7H/b6-4-
• InChIKey: GASLBPLHYRZLLT-XQRVVYSFSA-N
• SMILES:
  CACTVS 3.352: O\N=C/c1sccc1
  OpenEye OEToolkits 1.7.0: c1cc(sc1)/C=N\O
  CACTVS 3.352: ON=Cc1sccc1
  OpenEye OEToolkits 1.7.0: c1cc(sc1)C=NO
• Formula: C5 H5 N O S
• Name: (NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine;
  (Z)-thiophene-2-carboxaldoxime
• ZINC: ZINC000100035990
• PDB chain: 3htd Chain A Residue 166

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3htd Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): L84 V87 Y88 A99 Q102 L118
• Binding residue (residue number reindexed from 1): L84 V87 Y88 A99 Q102 L118
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): E11 D20
• Catalytic site (residue number reindexed from 1): E11 D20
• 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:0016998 cell wall macromolecule catabolic process
• GO:0031640 killing of cells of another organism
• GO:0042742 defense response to bacterium
• GO:0044659 viral release from host cell by cytolysis

Cellular Component

• GO:0030430 host cell cytoplasm

External links

• PDB: RCSB:3htd, PDBe:3htd, PDBj:3htd
• PDBsum: 3htd
• PubMed: 19782087
• UniProt: P00720|ENLYS_BPT4 Endolysin (Gene Name=E)