Structure of PDB 3t2v Chain D Binding Site BS01

Receptor Information
>3t2v Chain D (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 IDKKJ
InChIInChI=1S/C15H30O3/c1-3-5-7-9-11-13(15(17)18)14(16)12-10-8-6-4-2/h13-14,16H,3-12H2,1-2H3,(H,17,18)/t13-,14+/m0/s1
InChIKeyPYEZBVJKCMJWAK-UONOGXRCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCCCCCC(C(CCCCCC)O)C(=O)O
ACDLabs 12.01O=C(O)C(CCCCCC)C(O)CCCCCC
OpenEye OEToolkits 1.7.2CCCCCC[C@@H]([C@@H](CCCCCC)O)C(=O)O
CACTVS 3.370CCCCCC[CH](O)[CH](CCCCCC)C(O)=O
CACTVS 3.370CCCCCC[C@@H](O)[C@H](CCCCCC)C(O)=O
FormulaC15 H30 O3
Name(2S,3R)-2-hexyl-3-hydroxynonanoic acid
ChEMBL
DrugBank
ZINCZINC000095921218
PDB chain3t2v Chain D Residue 172 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3t2v Structural basis of the binding of fatty acids to peptidoglycan recognition protein, PGRP-S through second binding site
Resolution2.51 Å
Binding residue
(original residue number in PDB)		R31 R138
Binding residue
(residue number reindexed from 1)		R31 R138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.99,Kd=0.103uM
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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Biological Process
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Cellular Component
External links
PDB RCSB:3t2v, PDBe:3t2v, PDBj:3t2v
PDBsum3t2v
PubMed23149273
UniProtQ9GK12|PGRP1_CAMDR Peptidoglycan recognition protein 1 (Gene Name=PGLYRP1)

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