Structure of PDB 3ht8 Chain A Binding Site BS01

Receptor Information
>3ht8 Chain A (length=162) Species: 10665 (Tequatrovirus T4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPDLNAAKSELDKAI
GRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAI
NQVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPDRAKRVI
TTFRTGTWDAYK
Ligand information
Ligand IDJZ2
InChIInChI=1S/C7H7ClO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3
InChIKeyKKFPXGXMSBBNJI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ccc(Cl)cc1O
ACDLabs 12.01Clc1cc(O)c(cc1)C
OpenEye OEToolkits 1.7.0Cc1ccc(cc1O)Cl
FormulaC7 H7 Cl O
Name5-chloro-2-methylphenol
ChEMBL
DrugBank
ZINCZINC000000158233
PDB chain3ht8 Chain A Residue 167 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ht8 Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		A99 Q102 V111 L118 L121 F153
Binding residue
(residue number reindexed from 1)		A99 Q102 V111 L118 L121 F153
Annotation score1
Binding affinityMOAD: Kd=0.12mM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ht8, PDBe:3ht8, PDBj:3ht8
PDBsum3ht8
PubMed19782087
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E)

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