Structure of PDB 4q8s Chain C Binding Site BS01

Receptor Information
>4q8s Chain C (length=171) Species: 9838 (Camelus dromedarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDPPACGSIVPRREWRALASECRERLTRPVRYVVVSHTAGSHCDTPASCA
QQAQNVQSYHVRNLGWCDVGYNFLIGEDGLVYEGRGWNIKGAHAGPTWNP
ISIGISFMGNYMNRVPPPRALRAAQNLLACGVALGALRSNYEVKGHRDVQ
PTLSPGDRLYEIIQTWSHYRA
Ligand information
Ligand IDPNR
InChIInChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)27-21-18-16-20(17-19-21)23(25)26/h16-19H,2-15H2,1H3
InChIKeyLVZSQWIWCANHPF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Oc1ccc(cc1)[N+]([O-])=O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O
FormulaC22 H35 N O4
Name4-nitrophenyl hexadecanoate;
paranitrophenyl palmitate
ChEMBL
DrugBank
ZINCZINC000076945641
PDB chain4q8s Chain D Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4q8s Crystal structure of mammalian Peptidoglycan recognition protein PGRP-S with paranitrophenyl palmitate and N-acetyl glucosamine at 2.09 A resolution
Resolution2.09 Å
Binding residue
(original residue number in PDB)		A92 H93 A94 T97 Q150
Binding residue
(residue number reindexed from 1)		A92 H93 A94 T97 Q150
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y71 T152
Catalytic site (residue number reindexed from 1) Y71 T152
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0008745 N-acetylmuramoyl-L-alanine amidase activity
GO:0016019 peptidoglycan immune receptor activity
GO:0042834 peptidoglycan binding
Biological Process
GO:0001818 negative regulation of cytokine production
GO:0009253 peptidoglycan catabolic process
GO:0016045 detection of bacterium
GO:0042742 defense response to bacterium
GO:0045087 innate immune response
GO:0050830 defense response to Gram-positive bacterium
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Cellular Component
External links
PDB RCSB:4q8s, PDBe:4q8s, PDBj:4q8s
PDBsum4q8s
PubMed
UniProtQ9GK12|PGRP1_CAMDR Peptidoglycan recognition protein 1 (Gene Name=PGLYRP1)

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