Structure of PDB 4ekq Chain B Binding Site BS01

Receptor Information
>4ekq Chain B (length=174) Species: 10665 (Tequatrovirus T4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTENLYFQGSMNIFEMLRIDEGLRLKIYKDCEGYYTIGIGHLLTKSPDLN
AAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDS
LDAVRRCAAINHVFQMGVTGVAGFTNVLRMLQQKRWDEAAVNLAKSRWYN
QCPDRAKRVITTFRTGTWDAYKNL
Ligand information
Ligand IDNPO
InChIInChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
InChIKeyBTJIUGUIPKRLHP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1)[N+]([O-])=O
ACDLabs 10.04O=[N+]([O-])c1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])O
FormulaC6 H5 N O3
NameP-NITROPHENOL
ChEMBLCHEMBL14130
DrugBankDB04417
ZINCZINC000034828682
PDB chain4ekq Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ekq Engineering a model protein cavity to catalyze the Kemp elimination.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		I78 V87 Y88 A99 H102 V111 L118 L121 F153
Binding residue
(residue number reindexed from 1)		I88 V97 Y98 A109 H112 V121 L128 L131 F163
Annotation score1
Binding affinityMOAD: Kd=2uM
BindingDB: Kd=3000nM
Enzymatic activity
Catalytic site (original residue number in PDB) E11 D20
Catalytic site (residue number reindexed from 1) E21 D30
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:4ekq, PDBe:4ekq, PDBj:4ekq
PDBsum4ekq
PubMed22988064
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E)

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