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Open data
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Basic information
Entry | Database: PDB / ID: 6ffi | ||||||
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Title | Crystal Structure of mGluR5 in complex with MMPEP at 2.2 A | ||||||
![]() | Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5 | ||||||
![]() | MEMBRANE PROTEIN / 7TM / RECEPTOR / GPCR / MEMBRANE-PROTEIN / SIGNALING PROTEIN | ||||||
Function / homology | ![]() A2A adenosine receptor binding / phospholipase C-activating G protein-coupled glutamate receptor signaling pathway / G protein-coupled receptor activity involved in regulation of postsynaptic membrane potential / trans-synaptic signaling by endocannabinoid, modulating synaptic transmission / adenylate cyclase inhibiting G protein-coupled glutamate receptor activity / positive regulation of long-term neuronal synaptic plasticity / desensitization of G protein-coupled receptor signaling pathway / protein tyrosine kinase activator activity / neurotransmitter receptor activity involved in regulation of postsynaptic cytosolic calcium ion concentration / G protein-coupled glutamate receptor signaling pathway ...A2A adenosine receptor binding / phospholipase C-activating G protein-coupled glutamate receptor signaling pathway / G protein-coupled receptor activity involved in regulation of postsynaptic membrane potential / trans-synaptic signaling by endocannabinoid, modulating synaptic transmission / adenylate cyclase inhibiting G protein-coupled glutamate receptor activity / positive regulation of long-term neuronal synaptic plasticity / desensitization of G protein-coupled receptor signaling pathway / protein tyrosine kinase activator activity / neurotransmitter receptor activity involved in regulation of postsynaptic cytosolic calcium ion concentration / G protein-coupled glutamate receptor signaling pathway / astrocyte projection / Class C/3 (Metabotropic glutamate/pheromone receptors) / : / glutamate receptor activity / Neurexins and neuroligins / viral release from host cell by cytolysis / regulation of synaptic transmission, glutamatergic / positive regulation of calcium-mediated signaling / peptidoglycan catabolic process / protein tyrosine kinase binding / learning / dendritic shaft / locomotory behavior / G protein-coupled receptor activity / synapse organization / postsynaptic density membrane / Schaffer collateral - CA1 synapse / cognition / cellular response to amyloid-beta / cell wall macromolecule catabolic process / lysozyme / lysozyme activity / G alpha (q) signalling events / chemical synaptic transmission / host cell cytoplasm / positive regulation of MAPK cascade / learning or memory / dendritic spine / defense response to bacterium / glutamatergic synapse / dendrite / regulation of DNA-templated transcription / identical protein binding / plasma membrane / cytoplasm Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() ![]() | ||||||
![]() | Christopher, J.A. / Orgovan, Z. / Congreve, M. / Dore, A.S. / Errey, J.C. / Marshall, F.H. / Mason, J.S. / Okrasa, K. / Rucktooa, P. / Serrano-Vega, M.J. ...Christopher, J.A. / Orgovan, Z. / Congreve, M. / Dore, A.S. / Errey, J.C. / Marshall, F.H. / Mason, J.S. / Okrasa, K. / Rucktooa, P. / Serrano-Vega, M.J. / Ferenczy, G.G. / Keseru, G.M. | ||||||
![]() | ![]() Title: 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. Authors: Christopher, J.A. / Orgovan, Z. / Congreve, M. / Dore, A.S. / Errey, J.C. / Marshall, F.H. / Mason, J.S. / Okrasa, K. / Rucktooa, P. / Serrano-Vega, M.J. / Ferenczy, G.G. / Keseru, G.M. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 104.9 KB | Display | ![]() |
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PDB format | ![]() | 76 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 6ffhC ![]() 4oo9S S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 49859.586 Da / Num. of mol.: 1 Fragment: MGLUR5,MGLUR5,MGLUR5,MGLUR5,MGLUR5,MGLUR5,MGLUR5,MGLUR5,MGLUR5 Mutation: E579A N667Y I669A G675M T742A S753A,E579A N667Y I669A G675M T742A S753A,E579A N667Y I669A G675M T742A S753A,E579A N667Y I669A G675M T742A S753A,E579A N667Y I669A G675M T742A S753A,E579A ...Mutation: E579A N667Y I669A G675M T742A S753A,E579A N667Y I669A G675M T742A S753A,E579A N667Y I669A G675M T742A S753A,E579A N667Y I669A G675M T742A S753A,E579A N667Y I669A G675M T742A S753A,E579A N667Y I669A G675M T742A S753A,E579A N667Y I669A G675M T742A S753A,E579A N667Y I669A G675M T742A S753A,E579A N667Y I669A G675M T742A S753A Source method: isolated from a genetically manipulated source Details: Chimeric construct of Human mGLU5 (GRM5) with a Bacteriophage T4 Lysozyme (P00720) insertion in intracellular loop 2 between residues LYS678 and LYS679.,Chimeric construct of Human mGLU5 ...Details: Chimeric construct of Human mGLU5 (GRM5) with a Bacteriophage T4 Lysozyme (P00720) insertion in intracellular loop 2 between residues LYS678 and LYS679.,Chimeric construct of Human mGLU5 (GRM5) with a Bacteriophage T4 Lysozyme (P00720) insertion in intracellular loop 2 between residues LYS678 and LYS679.,Chimeric construct of Human mGLU5 (GRM5) with a Bacteriophage T4 Lysozyme (P00720) insertion in intracellular loop 2 between residues LYS678 and LYS679.,Chimeric construct of Human mGLU5 (GRM5) with a Bacteriophage T4 Lysozyme (P00720) insertion in intracellular loop 2 between residues LYS678 and LYS679.,Chimeric construct of Human mGLU5 (GRM5) with a Bacteriophage T4 Lysozyme (P00720) insertion in intracellular loop 2 between residues LYS678 and LYS679.,Chimeric construct of Human mGLU5 (GRM5) with a Bacteriophage T4 Lysozyme (P00720) insertion in intracellular loop 2 between residues LYS678 and LYS679.,Chimeric construct of Human mGLU5 (GRM5) with a Bacteriophage T4 Lysozyme (P00720) insertion in intracellular loop 2 between residues LYS678 and LYS679.,Chimeric construct of Human mGLU5 (GRM5) with a Bacteriophage T4 Lysozyme (P00720) insertion in intracellular loop 2 between residues LYS678 and LYS679.,Chimeric construct of Human mGLU5 (GRM5) with a Bacteriophage T4 Lysozyme (P00720) insertion in intracellular loop 2 between residues LYS678 and LYS679. Source: (gene. exp.) ![]() ![]() Gene: GRM5, GPRC1E, MGLUR5 / Cell line (production host): Sf21 / Production host: ![]() ![]() | ||||||
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#2: Chemical | ChemComp-OLA / ![]() Source method: isolated from a genetically manipulated source Formula: C18H34O2 / Source: (gene. exp.) ![]() ![]() ![]() #3: Chemical | ChemComp-MES / | #4: Chemical | ChemComp-D8B / | #5: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.52 Å3/Da / Density % sol: 51.16 % / Mosaicity: 0.14 ° |
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Crystal grow | Temperature: 293.1 K / Method: lipidic cubic phase / pH: 6.8 Details: 24-34% V/V PEG400, 0.2 M AMMONIUM PHOSPHATE DIBASIC, 0.1 M MES, PH 6.8 |
-Data collection
Diffraction | Mean temperature: 100 K | ||||||||||||||||||||||||
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Diffraction source | Source: ![]() ![]() ![]() | ||||||||||||||||||||||||
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Apr 17, 2014 | ||||||||||||||||||||||||
Radiation | Monochromator: SI / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.96862 Å / Relative weight: 1 | ||||||||||||||||||||||||
Reflection | Resolution: 2.2→30.81 Å / Num. obs: 24147 / % possible obs: 94.4 % / Redundancy: 2.5 % / Biso Wilson estimate: 33.161 Å2 / CC1/2: 0.989 / Rmerge(I) obs: 0.142 / Rpim(I) all: 0.098 / Rrim(I) all: 0.174 / Net I/σ(I): 7.2 / Num. measured all: 60498 / Scaling rejects: 142 | ||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Phasing
Phasing | Method: ![]() |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 4OO9 Resolution: 2.2→19.991 Å / SU ML: 0.36 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 31.35
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 94.8 Å2 / Biso mean: 28.89 Å2 / Biso min: 6.6 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 2.2→19.991 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 8
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