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- PDB-7mlh: Crystal structure of human IgE (2F10) in complex with Der p 2.0103 -

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Basic information

Entry
Database: PDB / ID: 7mlh
TitleCrystal structure of human IgE (2F10) in complex with Der p 2.0103
Components
  • Der p 2 variant 3
  • IgE Heavy chain
  • IgE Light Chain
KeywordsALLERGEN/IMMUNE SYSTEM / Allergy / IgE / House Dust Mites / Antibody / ALLERGEN / ALLERGEN-IMMUNE SYSTEM complex
Function / homologySterol transport protein NPC2-like / ML domain / MD-2-related lipid-recognition domain / Domain involved in innate immunity and lipid metabolism. / Immunoglobulin E-set / Der p 2 variant 3
Function and homology information
Biological speciesHomo sapiens (human)
Dermatophagoides pteronyssinus (European house dust mite)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.1 Å
AuthorsKhatri, K. / Kapingidza, A.B. / Richardson, C.M. / Vailes, L.D. / Wunschmann, S. / Dolamore, C. / Chapman, M.D. / Smith, S.A. / Pomes, A. / Chruszcz, M.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R01AI077653 United States
CitationJournal: Pnas Nexus / Year: 2022
Title: Human IgE monoclonal antibody recognition of mite allergen Der p 2 defines structural basis of an epitope for IgE cross-linking and anaphylaxis in vivo.
Authors: Khatri, K. / Richardson, C.M. / Glesner, J. / Kapingidza, A.B. / Mueller, G.A. / Zhang, J. / Dolamore, C. / Vailes, L.D. / Wunschmann, S. / Peebles Jr., R.S. / Chapman, M.D. / Smith, S.A. / ...Authors: Khatri, K. / Richardson, C.M. / Glesner, J. / Kapingidza, A.B. / Mueller, G.A. / Zhang, J. / Dolamore, C. / Vailes, L.D. / Wunschmann, S. / Peebles Jr., R.S. / Chapman, M.D. / Smith, S.A. / Chruszcz, M. / Pomes, A.
History
DepositionApr 28, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 4, 2022Provider: repository / Type: Initial release
Revision 1.1Nov 16, 2022Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: IgE Light Chain
B: Der p 2 variant 3
C: IgE Heavy chain
D: IgE Light Chain
E: IgE Heavy chain
F: Der p 2 variant 3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)124,12924
Polymers122,5826
Non-polymers1,54718
Water10,485582
1
A: IgE Light Chain
C: IgE Heavy chain
F: Der p 2 variant 3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)61,8079
Polymers61,2913
Non-polymers5166
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5660 Å2
ΔGint-101 kcal/mol
Surface area24850 Å2
MethodPISA
2
B: Der p 2 variant 3
D: IgE Light Chain
E: IgE Heavy chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)62,32215
Polymers61,2913
Non-polymers1,03212
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6720 Å2
ΔGint-174 kcal/mol
Surface area25330 Å2
MethodPISA
Unit cell
Length a, b, c (Å)51.776, 231.458, 51.791
Angle α, β, γ (deg.)90.000, 94.338, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21D
32B
42F
53C
63E

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111ASPASPPROPROAA1 - 2081 - 208
221ASPASPPROPRODD1 - 2081 - 208
312ASPASPASPASPBB1 - 1291 - 129
422ASPASPASPASPFF1 - 1291 - 129
513GLNGLNPROPROCC1 - 2191 - 219
623GLNGLNPROPROEE1 - 2191 - 219

NCS ensembles :
IDDetails
1Local NCS retraints between domains: 1 2
2Local NCS retraints between domains: 3 4
3Local NCS retraints between domains: 5 6

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Components

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Protein , 2 types, 4 molecules BFCE

#2: Protein Der p 2 variant 3


Mass: 14141.363 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Dermatophagoides pteronyssinus (European house dust mite)
Production host: Komagataella pastoris (fungus) / References: UniProt: I2CMD6
#3: Protein IgE Heavy chain


Mass: 24133.943 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Cricetulus griseus (Chinese hamster)

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Antibody , 1 types, 2 molecules AD

#1: Antibody IgE Light Chain


Mass: 23015.592 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): CHO / Production host: Cricetulus griseus (Chinese hamster)

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Non-polymers , 3 types, 600 molecules

#4: Chemical
ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 582 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN

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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: 2.52 Å3/Da / Density % sol: 51.27 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 3.5
Details: Index A1, Salt: None; Buffer: 0.1M Citric acid pH 3.5; Precipitant: 2.0M Ammonium sulfate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
DetectorType: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: May 29, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.097→40 Å / Num. obs: 68319 / % possible obs: 96.6 % / Redundancy: 3.6 % / CC1/2: 0.987 / CC star: 0.997 / Rmerge(I) obs: 0.097 / Rpim(I) all: 0.058 / Rrim(I) all: 0.113 / Rsym value: 0.097 / Net I/σ(I): 16.9
Reflection shellResolution: 2.1→2.14 Å / Redundancy: 3.1 % / Rmerge(I) obs: 0.428 / Mean I/σ(I) obs: 1.9 / Num. unique obs: 3025 / CC1/2: 0.824 / CC star: 0.95 / Rpim(I) all: 0.269 / Rrim(I) all: 0.509 / Rsym value: 0.428 / % possible all: 86.3

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Processing

Software
NameVersionClassification
REFMAC5.8.0267refinement
HKL-2000data reduction
HKL-2000data scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1KTJ, 6OY4
Resolution: 2.1→38.606 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.924 / SU B: 12.512 / SU ML: 0.171 / Cross valid method: FREE R-VALUE / ESU R: 0.253 / ESU R Free: 0.198
Details: Hydrogens have been added in their riding positions
RfactorNum. reflection% reflection
Rfree0.2466 3560 5.219 %
Rwork0.2104 64647 -
all0.212 --
obs-68207 96.362 %
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT
Displacement parametersBiso mean: 42.213 Å2
Baniso -1Baniso -2Baniso -3
1--0.086 Å20 Å2-1.146 Å2
2---0.582 Å2-0 Å2
3---0.832 Å2
Refinement stepCycle: LAST / Resolution: 2.1→38.606 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8267 0 78 582 8927
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.010.0138539
X-RAY DIFFRACTIONr_bond_other_d0.0360.0177854
X-RAY DIFFRACTIONr_angle_refined_deg1.541.64411646
X-RAY DIFFRACTIONr_angle_other_deg2.371.57718194
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.00951092
X-RAY DIFFRACTIONr_dihedral_angle_2_deg32.97423.936343
X-RAY DIFFRACTIONr_dihedral_angle_3_deg12.834151351
X-RAY DIFFRACTIONr_dihedral_angle_4_deg11.9951524
X-RAY DIFFRACTIONr_chiral_restr0.0940.21143
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.029642
X-RAY DIFFRACTIONr_gen_planes_other0.0090.021814
X-RAY DIFFRACTIONr_nbd_refined0.1840.21121
X-RAY DIFFRACTIONr_symmetry_nbd_other0.2230.26833
X-RAY DIFFRACTIONr_nbtor_refined0.1660.23990
X-RAY DIFFRACTIONr_symmetry_nbtor_other0.0790.23851
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1530.2402
X-RAY DIFFRACTIONr_symmetry_xyhbond_nbd_other0.1530.26
X-RAY DIFFRACTIONr_symmetry_nbd_refined0.1960.238
X-RAY DIFFRACTIONr_nbd_other0.3020.2138
X-RAY DIFFRACTIONr_symmetry_xyhbond_nbd_refined0.2710.229
X-RAY DIFFRACTIONr_xyhbond_nbd_other0.0810.24
X-RAY DIFFRACTIONr_mcbond_it1.5132.1414392
X-RAY DIFFRACTIONr_mcbond_other1.5122.1414391
X-RAY DIFFRACTIONr_mcangle_it2.4643.1955476
X-RAY DIFFRACTIONr_mcangle_other2.4643.1955477
X-RAY DIFFRACTIONr_scbond_it2.0082.374147
X-RAY DIFFRACTIONr_scbond_other1.8042.3024084
X-RAY DIFFRACTIONr_scangle_it3.1333.4736170
X-RAY DIFFRACTIONr_scangle_other2.933.3726079
X-RAY DIFFRACTIONr_lrange_it5.9424.8958634
X-RAY DIFFRACTIONr_lrange_other5.86124.5588562
X-RAY DIFFRACTIONr_ncsr_local_group_10.1190.056080
X-RAY DIFFRACTIONr_ncsr_local_group_20.1050.053633
X-RAY DIFFRACTIONr_ncsr_local_group_30.1230.055766
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)Weight position
11AX-RAY DIFFRACTIONLocal ncs0.119330.05007
12DX-RAY DIFFRACTIONLocal ncs0.119330.05007
23BX-RAY DIFFRACTIONLocal ncs0.105290.05007
24FX-RAY DIFFRACTIONLocal ncs0.105290.05007
35CX-RAY DIFFRACTIONLocal ncs0.123110.05007
36EX-RAY DIFFRACTIONLocal ncs0.123110.05007
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.1-2.1510.31990.2784197X-RAY DIFFRACTION84.263
2.151-2.210.2692250.2714452X-RAY DIFFRACTION93.0561
2.21-2.2740.2772630.2554541X-RAY DIFFRACTION96.7963
2.274-2.3430.2892420.2434571X-RAY DIFFRACTION98.5866
2.343-2.420.2942340.2414269X-RAY DIFFRACTION98.5555
2.42-2.5050.2762510.2364170X-RAY DIFFRACTION97.5292
2.505-2.5990.2592070.2314011X-RAY DIFFRACTION96.0383
2.599-2.7040.2712400.2263927X-RAY DIFFRACTION99.7606
2.704-2.8240.2862100.2183766X-RAY DIFFRACTION99.7491
2.824-2.9610.262030.2163595X-RAY DIFFRACTION99.5805
2.961-3.120.2882060.2233421X-RAY DIFFRACTION99.0984
3.12-3.3080.2451800.2123257X-RAY DIFFRACTION98.9919
3.308-3.5350.2351780.1972985X-RAY DIFFRACTION97.443
3.535-3.8160.211650.1892636X-RAY DIFFRACTION92.7176
3.816-4.1760.2091660.1722546X-RAY DIFFRACTION97.274
4.176-4.6630.2141110.1592357X-RAY DIFFRACTION96.4439
4.663-5.3720.225860.1762042X-RAY DIFFRACTION95.6835
5.372-6.550.231190.2111726X-RAY DIFFRACTION96.8504
6.55-9.1410.203530.2191351X-RAY DIFFRACTION95.5102
9.141-38.6060.238220.237827X-RAY DIFFRACTION97.8111
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)
10.7763-0.00260.51613.39911.43071.2116-0.0594-0.0260.0263-0.0537-0.12670.20060.0429-0.07830.18610.2807-0.03190.0080.0224-0.02340.2426-16.812-44.13528.039
22.0579-1.320.99192.94851.38483.313-0.03450.010.02680.18810.4256-0.61490.14620.4581-0.39110.35290.0229-0.18330.0904-0.11790.507110.535-34.49452.666
30.98820.45250.60650.5911-0.71523.0237-0.06360.05530.0275-0.0398-0.017-0.0609-0.06410.09520.08050.27130.0477-0.05220.03320.05240.284926.8618.537-19.547
40.27780.1130.00520.568-0.21081.62740.02280.01320.0737-0.0369-0.0141-0.0734-0.1332-0.0301-0.00870.27240.0242-0.04010.04560.05680.273121.88320.971-16.218
50.72170.36991.09442.34731.40641.99830.06610.0789-0.02730.34520.1145-0.41530.27220.1448-0.18060.3735-0.0003-0.03530.0181-0.06020.3834-2.282-60.20333.306
60.8232-0.27820.10735.92734.27384.48960.21350.1679-0.64981.41520.17810.02350.91610.1813-0.39160.60750.1261-0.240.0547-0.1150.73745.094-50.44854.069
71.23560.1984-0.15282.0047-0.81841.068-0.0144-0.0022-0.1189-0.0675-0.061-0.18610.0197-0.02040.07540.2435-0.0097-0.06070.0390.01170.277113.815-8.3483.841
82.9631-0.3796-0.98240.6377-0.41211.1004-0.06530.0658-0.08190.02470.0115-0.0219-0.0118-0.07910.05380.2701-0.0072-0.06160.044-0.01040.2377-16.649-19.4123.804
91.80490.0515-0.51040.6792-0.31310.51890.0078-0.0026-0.02610.0519-00.0337-0.087-0.039-0.00780.24990.0121-0.07130.08220.02430.22540.8039.053.797
101.1543-0.47480.04620.8287-0.99713.60540.0344-0.0120.19740.19470.0705-0.0938-0.07770.0844-0.1050.2747-0.0031-0.0850.0375-0.02110.2818-14.112-3.53227.949
111.45290.3769-1.0561.04241.39183.7735-0.07230.02410.1002-0.2295-0.10780.2293-0.3579-0.19580.18010.36020.0515-0.09870.0242-0.04750.322-25.883-72.5152.643
120.28730.1875-0.17830.72520.70181.3541-0.0285-0.0643-0.0046-0.1528-0.08460.2129-0.12610.02660.11310.39870.0014-0.06520.0314-0.07130.3254-21.437-74.7876.747
Refinement TLS group
IDRefine-IDRefine TLS-IDSelectionAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1ALLA1 - 110
2X-RAY DIFFRACTION2ALLA111 - 209
3X-RAY DIFFRACTION3ALLB1 - 55
4X-RAY DIFFRACTION4ALLB56 - 129
5X-RAY DIFFRACTION5ALLC1 - 149
6X-RAY DIFFRACTION6ALLC150 - 219
7X-RAY DIFFRACTION7ALLD1 - 105
8X-RAY DIFFRACTION8ALLD106 - 210
9X-RAY DIFFRACTION9ALLE1 - 123
10X-RAY DIFFRACTION10ALLE124 - 220
11X-RAY DIFFRACTION11ALLF1 - 55
12X-RAY DIFFRACTION12ALLF56 - 129

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