Structure of PDB 6ffi Chain A Binding Site BS01

Receptor Information
>6ffi Chain A (length=410) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPVQYLRWGDPAPIAAVVFACLGLLATLFVTVVFIIYRDTPVVKSSSREL
CYIILAGICLGYLCTFCLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTY
RAARILAMSKKNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLN
AAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDS
LDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYN
QTPNRAKRVITTFRTGTWDAYKISACAQLVIAFILICIQLGIIVALFIME
PPDIMEVYLICNTTNLGVVAPLGYNGLLILACTFYAFKTRNVPANFNEAK
YIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKV
YIILAKPERN
Ligand information
Ligand IDD8B
InChIInChI=1S/C15H13NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-8,11H,1-2H3
InChIKeySTDHINPODVHROK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(c1)C#Cc2cccc(C)n2
OpenEye OEToolkits 2.0.6Cc1cccc(n1)C#Cc2cccc(c2)OC
FormulaC15 H13 N O
Name2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine
ChEMBLCHEMBL332397
DrugBank
ZINCZINC000013487233
PDB chain6ffi Chain A Residue 4009 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ffi Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X-ray Structures.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G624 S654 P655 Y659 W945 F948 S965 S969
Binding residue
(residue number reindexed from 1)		G57 S87 P88 Y92 W363 F366 S383 S387
Annotation score1
Binding affinityMOAD: ic50=8nM
PDBbind-CN: -logKd/Ki=8.10,IC50=8nM
Enzymatic activity
Catalytic site (original residue number in PDB) E688 D697
Catalytic site (residue number reindexed from 1) E121 D130
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0004930 G protein-coupled receptor activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
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:0016020 membrane
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:6ffi, PDBe:6ffi, PDBj:6ffi
PDBsum6ffi
PubMed29455526
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P41594|GRM5_HUMAN Metabotropic glutamate receptor 5 (Gene Name=GRM5)

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