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- PDB-3ria: C. elegans glutamate-gated chloride channel (GluCl) in complex wi... -

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Basic information

Entry
Database: PDB / ID: 3ria
TitleC. elegans glutamate-gated chloride channel (GluCl) in complex with Fab, ivermectin and iodide.
Components
  • (Mouse monoclonal Fab fragment, ...) x 2
  • Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
KeywordsTRANSPORT PROTEIN/IMMUNE SYSTEM / Membrane protein / transport protein / Cys-loop receptor / ligand-gated ion channel / neurotransmitter receptor / Ivermectin / Picrotoxin / Glycosylation / TRANSPORT PROTEIN-IMMUNE SYSTEM complex
Function / homology
Function and homology information


Neurotransmitter-gated ion-channel transmembrane domain / Acetylcholine Binding Protein; Chain: A, / Neurotransmitter-gated ion-channel ligand-binding domain / Methane Monooxygenase Hydroxylase; Chain G, domain 1 / Distorted Sandwich / Immunoglobulins / Up-down Bundle / Immunoglobulin-like / Sandwich / Mainly Beta / Mainly Alpha
Similarity search - Domain/homology
IODIDE ION / Chem-IVM / N-OCTANE / UNDECANE / :
Similarity search - Component
Biological speciesCaenorhabditis elegans (invertebrata)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.8 Å
AuthorsHibbs, R.E. / Gouaux, E.
CitationJournal: Nature / Year: 2011
Title: Principles of activation and permeation in an anion-selective Cys-loop receptor.
Authors: Hibbs, R.E. / Gouaux, E.
History
DepositionApr 13, 2011Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 25, 2011Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Oct 19, 2011Group: Database references
Revision 1.3Aug 23, 2017Group: Refinement description / Source and taxonomy / Category: entity_src_gen / software
Revision 1.4Sep 13, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / entity / pdbx_entity_nonpoly / pdbx_initial_refinement_model / struct_ref_seq_dif / struct_site
Item: _chem_comp.name / _database_2.pdbx_DOI ..._chem_comp.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
B: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
C: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
D: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
E: Avermectin-sensitive glutamate-gated chloride channel GluCl alpha
F: Mouse monoclonal Fab fragment, heavy chain
G: Mouse monoclonal Fab fragment, heavy chain
H: Mouse monoclonal Fab fragment, heavy chain
I: Mouse monoclonal Fab fragment, heavy chain
J: Mouse monoclonal Fab fragment, heavy chain
K: Mouse monoclonal Fab fragment, light chain
L: Mouse monoclonal Fab fragment, light chain
M: Mouse monoclonal Fab fragment, light chain
N: Mouse monoclonal Fab fragment, light chain
O: Mouse monoclonal Fab fragment, light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)437,83232
Polymers430,88315
Non-polymers6,94917
Water0
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area56300 Å2
ΔGint-279 kcal/mol
Surface area153300 Å2
MethodPISA
Unit cell
Length a, b, c (Å)155.099, 155.099, 578.257
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number96
Space group name H-MP43212
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
51
12
22
32
42
52
13
23
33
43
53
14
24
34
44
54

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection details
111chain A and (resseq 1:340 ) and (not element H)
211chain B and (resseq 1:340 ) and (not element H)
311chain C and (resseq 1:339 ) and (not element H)
411chain D and (resseq 1:340 ) and (not element H)
511chain E and (resseq 1:340 ) and (not element H)
112chain F and (resseq 1:120 ) and (not element H)
212chain G and (resseq 1:120 ) and (not element H)
312chain H and (resseq 1:120 ) and (not element H)
412chain I and (resseq 1:120 ) and (not element H)
512chain J and (resseq 1:120 ) and (not element H)
113chain K and (resseq 1:108 ) and (not element H)
213chain L and (resseq 1:108 ) and (not element H)
313chain M and (resseq 1:108 ) and (not element H)
413chain N and (resseq 1:108 ) and (not element H)
513chain O and (resseq 1:108 ) and (not element H)
114A348
214C349
314C350
414E348
514E349

NCS ensembles :
ID
1
2
3
4

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Components

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Antibody , 2 types, 10 molecules FGHIJKLMNO

#2: Antibody
Mouse monoclonal Fab fragment, heavy chain


Mass: 23921.744 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Cell: HYBRIDOMA
#3: Antibody
Mouse monoclonal Fab fragment, light chain


Mass: 22618.156 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Cell: HYBRIDOMA

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Protein / Sugars , 2 types, 8 molecules ABCDE

#1: Protein
Avermectin-sensitive glutamate-gated chloride channel GluCl alpha


Mass: 39636.629 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Caenorhabditis elegans (invertebrata) / Gene: glc-1, F11A5.10 / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: O17793
#5: Sugar ChemComp-LMT / DODECYL-BETA-D-MALTOSIDE


Type: D-saccharide / Mass: 510.615 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C24H46O11 / Comment: detergent*YM

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Non-polymers , 5 types, 14 molecules

#4: Chemical
ChemComp-IVM / (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside / 22,23-DIHYDROAVERMECTIN B1A / IVERMECTIN / Ivermectin


Mass: 875.093 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C48H74O14 / Comment: antiparasitic*YM
#6: Chemical
ChemComp-IOD / IODIDE ION / Iodide


Mass: 126.904 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: I
#7: Chemical ChemComp-OCT / N-OCTANE / Octane


Mass: 114.229 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C8H18
#8: Chemical ChemComp-UND / UNDECANE / LIPID FRAGMENT / Undecane


Mass: 156.308 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C11H24
#9: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 4 Å3/Da / Density % sol: 69.23 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 4.5
Details: 21-23% PEG 400, 50 mM sodium citrate pH 4.5, 70 mM sodium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 277K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 1.49 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Oct 23, 2010
Details: Mirrors: bent cylinders, stripes of Pt, Rh and clear
RadiationMonochromator: Cryo-cooled double Si(111) crystal monochromator
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.49 Å / Relative weight: 1
ReflectionResolution: 3.8→40 Å / Num. all: 69600 / Num. obs: 69600 / % possible obs: 98.3 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 4.9 % / Rmerge(I) obs: 0.142 / Net I/σ(I): 11.6
Reflection shellResolution: 3.8→3.94 Å / Redundancy: 5 % / Rmerge(I) obs: 0.672 / Mean I/σ(I) obs: 2.7 / % possible all: 97.7

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Processing

Software
NameVersionClassification
HKL-2000data collection
PHASERphasing
PHENIX(phenix.refine: 1.7_650)refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3RHW
Resolution: 3.8→38.775 Å / SU ML: 0.42 / σ(F): 0 / Phase error: 25.34 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2803 3349 5.04 %
Rwork0.2664 --
obs0.2671 66435 93.9 %
all-66437 -
Solvent computationShrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 12.442 Å2 / ksol: 0.28 e/Å3
Displacement parameters
Baniso -1Baniso -2Baniso -3
1-2.5452 Å20 Å2-0 Å2
2--2.5452 Å2-0 Å2
3----5.0903 Å2
Refinement stepCycle: LAST / Resolution: 3.8→38.775 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms28730 0 429 0 29159
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00429952
X-RAY DIFFRACTIONf_angle_d0.72840892
X-RAY DIFFRACTIONf_dihedral_angle_d13.98310752
X-RAY DIFFRACTIONf_chiral_restr0.0484788
X-RAY DIFFRACTIONf_plane_restr0.0035044
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11A2716X-RAY DIFFRACTIONPOSITIONAL
12B2716X-RAY DIFFRACTIONPOSITIONAL0.016
13C2706X-RAY DIFFRACTIONPOSITIONAL0.017
14D2716X-RAY DIFFRACTIONPOSITIONAL0.016
15E2716X-RAY DIFFRACTIONPOSITIONAL0.017
21F949X-RAY DIFFRACTIONPOSITIONAL
22G949X-RAY DIFFRACTIONPOSITIONAL0.025
23H949X-RAY DIFFRACTIONPOSITIONAL0.014
24I949X-RAY DIFFRACTIONPOSITIONAL0.01
25J949X-RAY DIFFRACTIONPOSITIONAL0.012
31K804X-RAY DIFFRACTIONPOSITIONAL
32L804X-RAY DIFFRACTIONPOSITIONAL0.013
33M804X-RAY DIFFRACTIONPOSITIONAL0.012
34N804X-RAY DIFFRACTIONPOSITIONAL0.011
35O804X-RAY DIFFRACTIONPOSITIONAL0.048
41A62X-RAY DIFFRACTIONPOSITIONAL
42B62X-RAY DIFFRACTIONPOSITIONAL0.01
43C62X-RAY DIFFRACTIONPOSITIONAL0.009
44D62X-RAY DIFFRACTIONPOSITIONAL0.01
45E62X-RAY DIFFRACTIONPOSITIONAL0.009
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.8-3.85350.31511290.3272273X-RAY DIFFRACTION83
3.8535-3.91090.32881270.32892338X-RAY DIFFRACTION85
3.9109-3.9720.35081140.32132394X-RAY DIFFRACTION86
3.972-4.03710.33471380.29612427X-RAY DIFFRACTION89
4.0371-4.10660.28371110.28262502X-RAY DIFFRACTION90
4.1066-4.18120.29071300.26442535X-RAY DIFFRACTION91
4.1812-4.26150.25791340.25692526X-RAY DIFFRACTION92
4.2615-4.34840.28151210.24962587X-RAY DIFFRACTION94
4.3484-4.44280.2551210.24042616X-RAY DIFFRACTION93
4.4428-4.5460.22921290.2352604X-RAY DIFFRACTION95
4.546-4.65950.23771320.22552627X-RAY DIFFRACTION95
4.6595-4.78530.23811540.21282638X-RAY DIFFRACTION95
4.7853-4.92580.21361570.21152638X-RAY DIFFRACTION96
4.9258-5.08450.24291580.232657X-RAY DIFFRACTION96
5.0845-5.26580.25791420.23172687X-RAY DIFFRACTION96
5.2658-5.4760.26351350.24832706X-RAY DIFFRACTION97
5.476-5.72450.2721380.26952699X-RAY DIFFRACTION96
5.7245-6.02530.33771600.28792689X-RAY DIFFRACTION96
6.0253-6.40120.30161430.28072721X-RAY DIFFRACTION97
6.4012-6.89290.35391580.29452755X-RAY DIFFRACTION97
6.8929-7.58190.29561450.2582801X-RAY DIFFRACTION98
7.5819-8.66830.23791550.24232848X-RAY DIFFRACTION99
8.6683-10.8810.25841880.23112857X-RAY DIFFRACTION99
10.881-38.77680.36021300.3572961X-RAY DIFFRACTION95
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
10.5865-0.1260.02692.8536-0.44290.98920.0173-0.06050.070.28730.07030.24780.0234-0.1112-00.7517-0.0719-0.02090.877-0.01430.7088-2.213774.498838.5492
20.98320.22-0.11872.7697-0.70871.0675-0.02580.1228-0.07320.01920.24090.01260.2087-0.026400.7819-0.0221-0.02920.9288-0.12760.719522.85471.954235.2644
30.9612-0.3970.25542.9004-1.22211.8040.07390.1103-0.0082-0.0682-0.0263-0.07890.19370.1256-00.7758-0.054-0.03050.8338-0.1690.880734.317481.206455.7977
41.4080.2304-0.11971.8162-0.91151.45850.0237-0.21-0.0620.1395-0.04-0.0910.0550.0687-00.956-0.0181-0.02960.863-0.20190.798816.579489.627871.8078
51.1060.53360.06322.5734-0.74831.3069-0.0292-0.08590.09840.39730.07170.1036-0.06-0.052400.81580.09940.11240.8398-0.12710.8681-6.137485.480761.1974
60.02410.0575-0.00890.0006-0.02140.02020.38050.3095-1.3427-0.6585-0.3117-0.37960.44520.5476-00.6484-0.1585-0.00511.25220.0040.541910.976192.492421.367
70.00410.03910.0210.08430.07470.04880.1919-0.0297-0.32020.4268-0.3895-0.2570.09590.893600.8976-0.21-0.05971.10390.06961.004234.538297.110533.4207
80.0204-0.05660.04420.0455-0.0011-0.0333-0.3783-1.15720.28590.2891-0.31790.5140.39020.6873-01.3696-0.264-0.4081-1.7221-2.0260.374229.8859108.968857.2847
90.0113-0.03010.05610.0399-0.03530.05660.2784-0.43680.1141-0.2666-0.88920.5720.1966-0.221601.0457-0.02650.23881.095-0.0681.32452.8918111.316960.2502
100.03470.0148-0.11210.0121-0.03320.1023-0.5007-0.237-0.00060.1403-0.98330.05970.6825-0.3653-00.75870.0476-0.11591.00110.010.9233-8.7833101.270937.9733
113.15510.4551-0.60362.9024-0.83391.1486-0.05350.7049-0.4724-0.26060.2362-0.92770.30420.4984-01.13790.1119-0.01431.4505-0.42581.298252.647847.027333.4516
120.2998-0.47270.2726-1.0130.03170.0005-0.1006-0.1771-0.8392-0.42160.2513-0.4488-0.14680.407302.16690.1384-0.05972.5421-0.12372.357882.866736.788824.1788
134.6045-0.59110.75942.63070.85763.9377-0.25030.0106-0.00750.07180.2038-0.33080.00670.3965-00.91190.0696-0.10650.8635-0.11760.861754.495573.19287.8137
143.19760.5079-1.72951.7148-1.23693.01310.0862-0.1139-0.12820.2865-0.1058-0.1397-0.4312-0.4319-01.26540.0263-0.28621.0588-0.09171.087976.202271.1443111.0509
156.26280.44960.18692.00541.39283.329-0.11670.4209-0.21380.0150.06390.08690.0383-0.005300.7555-0.0156-0.09240.71360.02250.6828-5.002842.001717.6872
163.5421-0.4203-0.43263.8720.64712.2372-0.00830.5458-0.4883-0.27270.11630.07050.4429-0.187200.9529-0.0625-0.13811.2347-0.15730.9766-12.784920.3622-7.2556
172.9442-1.0998-0.42811.8180.28672.72690.0653-0.53650.26640.4398-0.10390.10640.0901-0.305-01.3049-0.15850.15911.4612-0.26260.9489-1.249484.2508105.5537
180.31440.3874-0.9063-0.476-0.0245-0.2131-0.052-3.75360.53480.0176-1.6169-0.26362.2557-4.658903.176-2.10770.53396.1887-1.45581.4472-11.147585.1165138.5171
193.84450.54930.46731.93990.3193.52580.05130.14250.00330.10190.04680.67920.0433-0.463300.9309-0.08530.15850.8715-0.05071.2156-38.770564.17562.3948
200.79280.78060.09110.4280.73761.1528-0.0884-0.1941-0.6813-0.0852-0.21870.97810.3271-0.8563-01.64070.08130.45321.5729-0.02392.45-68.429150.022466.4757
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain A
2X-RAY DIFFRACTION2chain B
3X-RAY DIFFRACTION3chain C
4X-RAY DIFFRACTION4chain D
5X-RAY DIFFRACTION5chain E
6X-RAY DIFFRACTION6A348
7X-RAY DIFFRACTION7C349
8X-RAY DIFFRACTION8C350
9X-RAY DIFFRACTION9E348
10X-RAY DIFFRACTION10E349
11X-RAY DIFFRACTION11(chain F and resid 1:120) or (chain N and
12X-RAY DIFFRACTION12(chain F and resid 126:221) or (chain N and
13X-RAY DIFFRACTION13(chain G and resid 1:120) or (chain K and
14X-RAY DIFFRACTION14(chain G and resid 126:221) or (chain K and
15X-RAY DIFFRACTION15(chain H and resid 1:120) or (chain L and
16X-RAY DIFFRACTION16(chain H and resid 126:221) or (chain L and
17X-RAY DIFFRACTION17(chain I and resid 1:120) or (chain O and
18X-RAY DIFFRACTION18(chain I and resid 126:221) or (chain O and
19X-RAY DIFFRACTION19(chain J and resid 1:120) or (chain M and
20X-RAY DIFFRACTION20(chain J and resid 126:221) or (chain M and

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