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- PDB-4kdq: Crystal structure of the hemagglutinin of A/Xinjiang/1/2006 virus -

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Basic information

Entry
Database: PDB / ID: 4kdq
TitleCrystal structure of the hemagglutinin of A/Xinjiang/1/2006 virus
Components(Hemagglutinin) x 2
KeywordsVIRAL PROTEIN / homotrimer / virus attachment and membrane fusion
Function / homology
Function and homology information


viral budding from plasma membrane / clathrin-dependent endocytosis of virus by host cell / membrane => GO:0016020 / host cell surface receptor binding / apical plasma membrane / fusion of virus membrane with host plasma membrane / fusion of virus membrane with host endosome membrane / viral envelope / virion attachment to host cell / host cell plasma membrane / virion membrane
Similarity search - Function
Hemagglutinin; Chain A, domain 2 / Hemagglutinin Chain A, Domain 2 / Hemagglutinin Ectodomain; Chain B - #10 / Hemagglutinin Ectodomain; Chain B / Hemagglutinin (Ha1 Chain); Chain: A; domain 1 / Haemagglutinin, alpha/beta domain, HA1 chain / Haemagglutinin, influenzavirus A / Haemagglutinin, HA1 chain, alpha/beta domain superfamily / Haemagglutinin / Haemagglutinin, influenzavirus A/B ...Hemagglutinin; Chain A, domain 2 / Hemagglutinin Chain A, Domain 2 / Hemagglutinin Ectodomain; Chain B - #10 / Hemagglutinin Ectodomain; Chain B / Hemagglutinin (Ha1 Chain); Chain: A; domain 1 / Haemagglutinin, alpha/beta domain, HA1 chain / Haemagglutinin, influenzavirus A / Haemagglutinin, HA1 chain, alpha/beta domain superfamily / Haemagglutinin / Haemagglutinin, influenzavirus A/B / Viral capsid/haemagglutinin protein / Ribbon / Alpha-Beta Complex / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Hemagglutinin / Hemagglutinin
Similarity search - Component
Biological speciesInfluenza A virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.604 Å
AuthorsLu, X. / Shi, Y. / Zhang, W. / Zhang, Y. / Qi, J. / Gao, G.F.
CitationJournal: Protein Cell / Year: 2013
Title: Structure and receptor-binding properties of an airborne transmissible avian influenza A virus hemagglutinin H5 (VN1203mut).
Authors: Lu, X. / Shi, Y. / Zhang, W. / Zhang, Y. / Qi, J. / Gao, G.F.
History
DepositionApr 25, 2013Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 24, 2013Provider: repository / Type: Initial release
Revision 1.1Sep 4, 2013Group: Database references
Revision 1.2Jul 29, 2020Group: Data collection / Derived calculations / Structure summary
Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_conn / struct_site / struct_site_gen
Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.3Mar 13, 2024Group: Data collection / Database references ...Data collection / Database references / Source and taxonomy / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / entity_src_gen
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Hemagglutinin
C: Hemagglutinin
E: Hemagglutinin
B: Hemagglutinin
D: Hemagglutinin
F: Hemagglutinin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)167,22313
Polymers165,6746
Non-polymers1,5487
Water1,31573
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area29660 Å2
ΔGint-131 kcal/mol
Surface area59130 Å2
MethodPISA
Unit cell
Length a, b, c (Å)72.049, 72.049, 365.862
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number144
Space group name H-MP31

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Components

#1: Protein Hemagglutinin /


Mass: 36298.949 Da / Num. of mol.: 3 / Fragment: Residues 17-336
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Strain: (A/Xinjiang/1/2006(H5N1)) / Gene: HA / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: C5HMM2
#2: Protein Hemagglutinin /


Mass: 18925.811 Da / Num. of mol.: 3 / Fragment: Residues 347-510
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Strain: (A/chicken/Guangdong/174/04(H5N1)) / Gene: HA / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: Q6J0Q2
#3: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE / N-Acetylglucosamine


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 7
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 73 / Source method: isolated from a natural source / Formula: H2O

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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: 3.31 Å3/Da / Density % sol: 62.83 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: 10% PEG 6,000, 5% MPD, 0.1M Hepes, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL17U / Wavelength: 1 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Oct 24, 2012
RadiationMonochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.6→50 Å / Num. all: 65515 / Num. obs: 65515 / % possible obs: 99.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3
Reflection shellResolution: 2.6→2.69 Å / % possible all: 100

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Processing

Software
NameVersionClassification
ADSCQuantumdata collection
PHASERphasing
PHENIX(phenix.refine: 1.7.3_928)refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.604→36.886 Å / SU ML: 0.39 / σ(F): 1.98 / Phase error: 28.36 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2623 3292 5.07 %
Rwork0.2332 --
all0.2346 64905 -
obs0.2346 64905 99.75 %
Solvent computationShrinkage radii: 0.73 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 31.151 Å2 / ksol: 0.275 e/Å3
Displacement parameters
Baniso -1Baniso -2Baniso -3
1-7.7308 Å2-0 Å2-0 Å2
2--7.7308 Å20 Å2
3----15.4616 Å2
Refinement stepCycle: LAST / Resolution: 2.604→36.886 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11634 0 98 73 11805
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00612018
X-RAY DIFFRACTIONf_angle_d1.02416257
X-RAY DIFFRACTIONf_dihedral_angle_d17.764442
X-RAY DIFFRACTIONf_chiral_restr0.0711744
X-RAY DIFFRACTIONf_plane_restr0.0042128
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.6035-2.64070.35781220.33612516X-RAY DIFFRACTION97
2.6407-2.68010.34291310.31072618X-RAY DIFFRACTION100
2.6801-2.7220.34191380.30092539X-RAY DIFFRACTION100
2.722-2.76660.31041740.30472590X-RAY DIFFRACTION100
2.7666-2.81430.32211230.29572472X-RAY DIFFRACTION100
2.8143-2.86540.33271480.29522612X-RAY DIFFRACTION100
2.8654-2.92050.3331430.28992555X-RAY DIFFRACTION100
2.9205-2.98010.37891450.28992608X-RAY DIFFRACTION100
2.9801-3.04490.34791120.28752534X-RAY DIFFRACTION100
3.0449-3.11570.33661460.27512623X-RAY DIFFRACTION100
3.1157-3.19350.29321390.26122526X-RAY DIFFRACTION100
3.1935-3.27980.27991460.25932638X-RAY DIFFRACTION100
3.2798-3.37630.30981440.26232511X-RAY DIFFRACTION100
3.3763-3.48520.31531380.26832555X-RAY DIFFRACTION100
3.4852-3.60960.28491270.2542617X-RAY DIFFRACTION100
3.6096-3.7540.25421430.23272563X-RAY DIFFRACTION100
3.754-3.92470.25261260.22762536X-RAY DIFFRACTION100
3.9247-4.13140.18711380.19942601X-RAY DIFFRACTION100
4.1314-4.38980.20711350.18772559X-RAY DIFFRACTION100
4.3898-4.72810.23241380.18392580X-RAY DIFFRACTION100
4.7281-5.20280.2211330.19552577X-RAY DIFFRACTION100
5.2028-5.95290.20711410.20752575X-RAY DIFFRACTION100
5.9529-7.48970.27021350.21022547X-RAY DIFFRACTION100
7.4897-36.88970.22671270.21292561X-RAY DIFFRACTION98
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)
10.47950.20290.39420.65140.10961.44380.0907-0.11580.20530.1636-0.1269-0.0724-0.29240.04060.07730.6556-0.0147-0.02150.20520.00380.4495-0.164330.7572-0.9475
22.2112-0.27811.24841.58740.54941.95320.13520.41190.0757-0.3495-0.18210.015-0.14290.30130.01760.54710.1760.02330.26860.07840.3493-6.381821.9364-35.3851
30.79560.08340.25390.42420.10852.3493-0.0476-0.16970.31140.4519-0.152-0.2422-0.16-0.01440.01050.8527-0.0828-0.03920.29260.01650.47921.495730.9497.472
40.2272-0.05720.11980.0169-0.08771.15060.1871-0.0587-0.1440.2796-0.19-0.14970.08510.3688-0.04230.6683-0.0092-0.16720.24150.07980.4016-3.8611-7.01192.3083
51.7271-0.17810.08642.2555-0.68481.15020.27470.2626-0.1941-0.2135-0.1680.07460.1237-0.03010.06680.43330.1879-0.07320.2081-0.04040.3428-20.8952-9.0791-29.4437
60.644-0.09060.73280.70230.56981.4850.2002-0.3831-0.1590.3636-0.1961-0.13950.21170.2028-0.03420.7739-0.1893-0.22490.4360.09390.4303-1.421-5.673110.4301
70.9963-0.19120.82730.4188-0.40731.04240.1151-0.62620.09610.3565-0.13050.2448-0.1644-0.28490.05160.77440.02890.14190.6188-0.05230.5363-33.940115.64239.4481
80.7181-0.2472-0.20811.10340.02010.65730.11470.14350.2012-0.0274-0.01810.1367-0.2102-0.21980.28940.44690.4327-0.03570.0294-0.02640.4247-39.793819.7467-25.9239
90.8842-0.06480.73120.57990.02022.00770.2763-0.56870.09010.4034-0.31370.2990.0862-0.3274-0.00330.896-0.12080.09080.8385-0.0110.489-31.016815.75917.5061
101.60230.08250.85331.21990.230.4837-0.399-0.18740.50510.1198-0.1633-0.1509-0.5466-0.30040.04171.2828-0.3814-0.12040.7323-0.08630.543711.23230.829745.7139
113.21690.05920.91822.3729-0.09672.66520.88830.3252-0.2856-0.0303-0.1549-0.4972-0.05250.3174-0.12471.0088-0.1071-0.02890.69790.02430.623910.558919.810827.3006
120.82680.4138-1.61211.275-0.97313.17160.0697-0.1050.53520.9429-0.4985-0.3232-0.51030.74420.32780.7918-0.05-0.12220.2090.0420.5299-8.570319.6455-3.5678
130.5120.29610.3510.40270.59411.14350.2251-0.45110.09210.3852-0.176-0.0805-0.36940.04020.35420.9657-0.3075-0.02420.5249-0.01460.4403-1.950320.867228.9142
140.4886-0.10940.12840.2386-0.13360.0890.2893-0.773-0.11620.2915-0.2098-0.0465-0.04090.0214-0.06651.224-0.5094-0.31931.05380.07290.570619.914122.997658.3344
150.6985-0.57320.12630.9255-0.64631.5056-0.18380.2302-0.0154-0.37530.30750.08020.37830.38890.00391.4056-0.2163-0.17090.82540.04480.50377.8585-0.902548.8208
161.7079-0.4817-0.81442.055-0.68182.26140.45410.2417-0.35550.4486-0.1048-0.21720.1691-0.7124-0.14820.9999-0.4445-0.0780.8380.06470.5164-7.5769-1.243333.9039
170.3963-0.08210.11840.017-0.02460.03520.0751-0.86470.34140.5942-0.0528-0.14540.3027-0.25160.04311.3059-0.218-0.07490.8946-0.03790.9017-11.80722.3756.8448
180.4803-0.22381.01050.1087-0.4732.13470.1664-0.2195-0.080.3091-0.1285-0.09620.1080.14180.00550.8822-0.1784-0.07160.41510.08810.3859-2.25478.832325.5381
191.2550.5018-0.50990.6069-0.58760.6403-0.00090.18080.15250.0945-0.0111-0.0493-0.25260.16110.24281.5427-0.4959-0.24870.7380.15380.5497.40461.402765.4338
201.4587-0.6294-0.00470.58330.29620.2772-0.3257-0.182-0.23490.13180.13040.18630.3073-0.27020.01461.259-0.4057-0.06111.00470.08940.4295-0.542-0.850664.7945
210.741-0.26050.11040.74850.54380.5320.0582-0.9230.04350.58760.07050.1308-0.5632-0.74920.01931.3973-0.10720.09011.076-0.09720.4299-17.401221.313247.2943
221.85671.01581.52070.59761.18574.22650.1479-0.54040.24170.4546-0.5250.255-0.4015-0.56240.1280.84340.0260.05780.3477-0.11240.5221-22.788714.48480.7331
230.3222-0.10330.88430.88430.96844.56280.1908-0.48270.04030.5424-0.1779-0.00780.1127-0.25470.01070.8529-0.2160.04390.554-0.05740.3287-12.418414.807528.5928
240.34370.01370.36560.70430.29930.6281-0.1835-0.75390.30150.4959-0.04310.0477-0.5949-0.3727-0.20521.93650.0216-0.09461.7839-0.2510.5212-9.03325.5865.4757
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resseq 1:108)
2X-RAY DIFFRACTION2chain 'A' and (resseq 109:267)
3X-RAY DIFFRACTION3chain 'A' and (resseq 268:321)
4X-RAY DIFFRACTION4chain 'C' and (resseq 1:108)
5X-RAY DIFFRACTION5chain 'C' and (resseq 109:267)
6X-RAY DIFFRACTION6chain 'C' and (resseq 268:321)
7X-RAY DIFFRACTION7chain 'E' and (resseq 1:108)
8X-RAY DIFFRACTION8chain 'E' and (resseq 109:267)
9X-RAY DIFFRACTION9chain 'E' and (resseq 268:321)
10X-RAY DIFFRACTION10chain 'B' and (resseq 1:37)
11X-RAY DIFFRACTION11chain 'B' and (resseq 38:58)
12X-RAY DIFFRACTION12chain 'B' and (resseq 59:74)
13X-RAY DIFFRACTION13chain 'B' and (resseq 75:137)
14X-RAY DIFFRACTION14chain 'B' and (resseq 138:164)
15X-RAY DIFFRACTION15chain 'D' and (resseq 1:37)
16X-RAY DIFFRACTION16chain 'D' and (resseq 38:58)
17X-RAY DIFFRACTION17chain 'D' and (resseq 59:68)
18X-RAY DIFFRACTION18chain 'D' and (resseq 69:137)
19X-RAY DIFFRACTION19chain 'D' and (resseq 138:145)
20X-RAY DIFFRACTION20chain 'D' and (resseq 146:164)
21X-RAY DIFFRACTION21chain 'F' and (resseq 1:58)
22X-RAY DIFFRACTION22chain 'F' and (resseq 59:74)
23X-RAY DIFFRACTION23chain 'F' and (resseq 75:129)
24X-RAY DIFFRACTION24chain 'F' and (resseq 130:164)

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