Structure of PDB 4i7s Chain A Binding Site BS01

Receptor Information
>4i7s Chain A (length=175) Species: 10665 (Tequatrovirus T4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTTENLYFQGSMNIFEMLRIDEGLRLKIYKDCEGYYTIGIGHLLTKSPDL
NAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYD
SLDAVRRCAAINHVFQMGVTGVAGFTNVLRMLQQKRWDEAAVNLAKSRWY
NQCPDRAKRVITTFRTGTWDAYKNL
Ligand information
Ligand ID1DV
InChIInChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)
InChIKeyDLCHCAYDSKIFIN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(n[nH]1)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1nnc(c1)C
CACTVS 3.370Cc1[nH]nc(c1)C(F)(F)F
FormulaC5 H5 F3 N2
Name5-methyl-3-(trifluoromethyl)-1H-pyrazole
ChEMBLCHEMBL2323846
DrugBank
ZINCZINC000004693290
PDB chain4i7s Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i7s The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		L84 V87 A99 H102 V111 L118 L121
Binding residue
(residue number reindexed from 1)		L95 V98 A110 H113 V122 L129 L132
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E11 D20
Catalytic site (residue number reindexed from 1) E22 D31
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4i7s, PDBe:4i7s, PDBj:4i7s
PDBsum4i7s
PubMed23473072
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E)

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