Structure of PDB 4oo9 Chain A Binding Site BS01

Receptor Information
>4oo9 Chain A (length=409) 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
PPDIMVYLICNTTNLGVVAPLGYNGLLILACTFYAFKTRNVPANFNEAKY
IAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVY
IILAKPERN
Ligand information
Ligand ID2U8
InChIInChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1
InChIKeyZFPZEYHRWGMJCV-ZHALLVOQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)N1CC[CH]2[CH]1CCC[C]2(O)C#Cc3cccc(C)c3
OpenEye OEToolkits 1.7.6Cc1cccc(c1)C#CC2(CCCC3C2CCN3C(=O)OC)O
OpenEye OEToolkits 1.7.6Cc1cccc(c1)C#C[C@@]2(CCC[C@@H]3[C@H]2CCN3C(=O)OC)O
ACDLabs 12.01O=C(OC)N3C2CCCC(O)(C#Cc1cccc(c1)C)C2CC3
CACTVS 3.385COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc3cccc(C)c3
FormulaC19 H23 N O3
NameMavoglurant;
methyl (3aR,4S,7aR)-4-hydroxy-4-[(3-methylphenyl)ethynyl]octahydro-1H-indole-1-carboxylate
ChEMBLCHEMBL3087515
DrugBankDB13004
ZINCZINC000003817189
PDB chain4oo9 Chain A Residue 4005 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4oo9 Structure of class C GPCR metabotropic glutamate receptor 5 transmembrane domain.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I625 S654 P655 S658 Y659 P743 L744 N747 W785 F788 S805 V806 S809 A810
Binding residue
(residue number reindexed from 1)		I58 S87 P88 S91 Y92 P320 L321 N324 W362 F365 S382 V383 S386 A387
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.07,Kd=0.86nM
Enzymatic activity
Catalytic site (original residue number in PDB) E1011 D1020
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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Biological Process
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Cellular Component
External links
PDB RCSB:4oo9, PDBe:4oo9, PDBj:4oo9
PDBsum4oo9
PubMed25042998
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P41594|GRM5_HUMAN Metabotropic glutamate receptor 5 (Gene Name=GRM5)

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