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- PDB-9czd: Crystal structure of integrin avb6 headpiece in complex with comp... -

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Basic information

Entry
Database: PDB / ID: 9czd
TitleCrystal structure of integrin avb6 headpiece in complex with compound 30
Components
  • 17E6 Fab heavy chain
  • 17E6 Fab light chain
  • Integrin alpha-V heavy chain
  • Integrin beta-6
KeywordsCELL ADHESION/IMMUNE SYSTEM / avb6 integrin / fibrosis / idiopathic pulmonary fibrosis / free energy perturbation / CELL ADHESION / CELL ADHESION-IMMUNE SYSTEM complex
Function / homology
Function and homology information


Langerhans cell differentiation / integrin alphav-beta8 complex / integrin alphav-beta6 complex / hard palate development / transforming growth factor beta production / negative regulation of entry of bacterium into host cell / integrin alphav-beta5 complex / opsonin binding / integrin alphav-beta1 complex / enamel mineralization ...Langerhans cell differentiation / integrin alphav-beta8 complex / integrin alphav-beta6 complex / hard palate development / transforming growth factor beta production / negative regulation of entry of bacterium into host cell / integrin alphav-beta5 complex / opsonin binding / integrin alphav-beta1 complex / enamel mineralization / Cross-presentation of particulate exogenous antigens (phagosomes) / extracellular matrix protein binding / bronchiole development / Laminin interactions / negative regulation of lipoprotein metabolic process / integrin alphav-beta3 complex / entry into host cell by a symbiont-containing vacuole / alphav-beta3 integrin-PKCalpha complex / alphav-beta3 integrin-HMGB1 complex / phospholipid homeostasis / negative regulation of lipid transport / regulation of phagocytosis / negative regulation of low-density lipoprotein receptor activity / Elastic fibre formation / alphav-beta3 integrin-IGF-1-IGF1R complex / transforming growth factor beta binding / surfactant homeostasis / positive regulation of small GTPase mediated signal transduction / filopodium membrane / extracellular matrix binding / apolipoprotein A-I-mediated signaling pathway / apoptotic cell clearance / wound healing, spreading of epidermal cells / integrin complex / heterotypic cell-cell adhesion / Molecules associated with elastic fibres / positive regulation of intracellular signal transduction / cell adhesion mediated by integrin / microvillus membrane / negative chemotaxis / Syndecan interactions / skin development / lung alveolus development / cell-substrate adhesion / endodermal cell differentiation / positive regulation of osteoblast proliferation / TGF-beta receptor signaling activates SMADs / PECAM1 interactions / lamellipodium membrane / negative regulation of macrophage derived foam cell differentiation / fibronectin binding / negative regulation of lipid storage / ECM proteoglycans / vasculogenesis / Integrin cell surface interactions / voltage-gated calcium channel activity / specific granule membrane / coreceptor activity / phagocytic vesicle / extrinsic apoptotic signaling pathway in absence of ligand / ERK1 and ERK2 cascade / positive regulation of cell adhesion / substrate adhesion-dependent cell spreading / transforming growth factor beta receptor signaling pathway / cell-matrix adhesion / Signal transduction by L1 / molecular function activator activity / integrin-mediated signaling pathway / negative regulation of extrinsic apoptotic signaling pathway / cellular response to ionizing radiation / protein kinase C binding / calcium ion transmembrane transport / wound healing / bone development / response to virus / cell morphogenesis / VEGFA-VEGFR2 Pathway / cell-cell adhesion / ruffle membrane / integrin binding / cell migration / cell junction / virus receptor activity / positive regulation of cytosolic calcium ion concentration / protease binding / angiogenesis / receptor complex / cell adhesion / positive regulation of cell migration / inflammatory response / immune response / symbiont entry into host cell / external side of plasma membrane / focal adhesion / centrosome / positive regulation of cell population proliferation / Neutrophil degranulation / cell surface / extracellular exosome / nucleoplasm
Similarity search - Function
Integrin beta, epidermal growth factor-like domain 1 / Integrin beta epidermal growth factor like domain 1 / Integrin beta subunit, cytoplasmic domain / Integrin beta cytoplasmic domain / Integrin_b_cyt / : / Integrin alpha Ig-like domain 3 / Integrin beta tail domain / Integrin beta subunit, tail / Integrin beta tail domain superfamily ...Integrin beta, epidermal growth factor-like domain 1 / Integrin beta epidermal growth factor like domain 1 / Integrin beta subunit, cytoplasmic domain / Integrin beta cytoplasmic domain / Integrin_b_cyt / : / Integrin alpha Ig-like domain 3 / Integrin beta tail domain / Integrin beta subunit, tail / Integrin beta tail domain superfamily / Integrin_B_tail / Integrin beta subunit, VWA domain / Integrin beta subunit / Integrin beta N-terminal / Integrin beta chain VWA domain / Integrin plexin domain / Integrins beta chain cysteine-rich domain signature. / Integrin beta subunits (N-terminal portion of extracellular region) / Integrin alpha cytoplasmic region / EGF-like domain, extracellular / EGF-like domain / Integrin alpha-2 / Integrin alpha Ig-like domain 1 / Integrin alpha chain / Integrin alpha beta-propellor / Integrin alpha chain, C-terminal cytoplasmic region, conserved site / : / Integrin alpha Ig-like domain 2 / Integrins alpha chain signature. / FG-GAP repeat profile. / Integrin alpha (beta-propellor repeats). / FG-GAP repeat / FG-GAP repeat / Integrin domain superfamily / Integrin alpha, N-terminal / PSI domain / domain found in Plexins, Semaphorins and Integrins / von Willebrand factor A-like domain superfamily / EGF-like domain signature 2. / EGF-like domain signature 1.
Similarity search - Domain/homology
: / ACETATE ION / Integrin alpha-V / Integrin beta-6
Similarity search - Component
Biological speciesHomo sapiens (human)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.23 Å
AuthorsMonroy, M.F. / Qiao, Q. / Lin, F.Y.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: J.Med.Chem. / Year: 2024
Title: The Discovery of MORF-627, a Highly Selective Conformationally-Biased Zwitterionic Integrin alpha v beta 6 Inhibitor for Fibrosis.
Authors: Harrison, B.A. / Dowling, J.E. / Bursavich, M.G. / Troast, D.M. / Chong, K.M. / Hahn, K.N. / Zhong, C. / Mulvihill, K.M. / Nguyen, H. / Monroy, M.F. / Qiao, Q. / Sosa, B. / Mostafavi, S. / ...Authors: Harrison, B.A. / Dowling, J.E. / Bursavich, M.G. / Troast, D.M. / Chong, K.M. / Hahn, K.N. / Zhong, C. / Mulvihill, K.M. / Nguyen, H. / Monroy, M.F. / Qiao, Q. / Sosa, B. / Mostafavi, S. / Smukste, I. / Lee, D. / Cappellucci, L. / Konopka, E.H. / Nowakowski, P. / Stawski, L. / Senices, M. / Nguyen, M.H. / Kapoor, P.S. / Luus, L. / Sullivan, A. / Bortolato, A. / Svensson, M. / Hickey, E.R. / Konze, K.D. / Day, T. / Kim, B. / Negri, A. / Gerasyuto, A.I. / Moy, T.I. / Lu, M. / Ray, A.S. / Wang, L. / Cui, D. / Lin, F.Y. / Lippa, B. / Rogers, B.N.
History
DepositionAug 5, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 13, 2024Provider: repository / Type: Initial release
Revision 1.1Nov 27, 2024Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Integrin alpha-V heavy chain
B: Integrin beta-6
C: 17E6 Fab light chain
D: 17E6 Fab heavy chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)171,53728
Polymers166,1034
Non-polymers5,43424
Water1,18966
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)96.080, 132.720, 167.900
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Space group name HallP2ac2ab

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Components

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Protein , 2 types, 2 molecules AB

#1: Protein Integrin alpha-V heavy chain


Mass: 66456.484 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ITGAV, MSK8, VNRA, VTNR / Production host: Homo sapiens (human) / References: UniProt: P06756
#2: Protein Integrin beta-6


Mass: 52714.875 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ITGB6 / Production host: Homo sapiens (human) / References: UniProt: P18564

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Antibody , 2 types, 2 molecules CD

#3: Antibody 17E6 Fab light chain


Mass: 23722.037 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Homo sapiens (human)
#4: Antibody 17E6 Fab heavy chain


Mass: 23209.912 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Homo sapiens (human)

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Sugars , 5 types, 6 molecules

#5: Polysaccharide beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta- ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 586.542 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-1-2/a4-b1_b4-c1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}}LINUCSPDB-CARE
#6: Polysaccharide alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-beta-D- ...alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 1072.964 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3[DManpa1-6]DManpa1-6DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,6,5/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3/a4-b1_b4-c1_c6-d1_d3-e1_d6-f1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}}LINUCSPDB-CARE
#7: Polysaccharide alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2- ...alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 910.823 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3[DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,5,4/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3/a4-b1_b4-c1_c3-d1_c6-e1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}LINUCSPDB-CARE
#8: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}LINUCSPDB-CARE
#13: 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


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 1 / Source method: obtained synthetically / 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

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Non-polymers , 6 types, 84 molecules

#9: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Ca
#10: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C3H8O3
#11: Chemical ChemComp-A1A6H / (2S)-{5-fluoro-2-[(2S)-oxan-2-yl]phenyl}{(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid


Mass: 511.628 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C29H38FN3O4 / Feature type: SUBJECT OF INVESTIGATION
#12: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#14: Chemical ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Formula: C2H3O2 / Feature type: SUBJECT OF INVESTIGATION
#15: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 66 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationY

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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: 3.28 Å3/Da / Density % sol: 62.55 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop
Details: 13% PEG 3350, 100 mM HEPES pH 7.1, 200 mM ammonium citrate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID30B / Wavelength: 0.97673 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Jun 21, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97673 Å / Relative weight: 1
ReflectionResolution: 2.23→57.07 Å / Num. obs: 105035 / % possible obs: 99.86 % / Redundancy: 6.5 % / CC1/2: 0.999 / Net I/σ(I): 12.54
Reflection shellResolution: 2.23→2.31 Å / Num. unique obs: 7670 / CC1/2: 0.86

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Processing

Software
NameVersionClassification
PHENIX1.17.1-3660refinement
DIALS3.13.0data reduction
Aimless0.7.9data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.23→57.07 Å / SU ML: 0.3162 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 26.2164
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflectionSelection details
Rfree0.2325 5183 4.94 %0.2285
Rwork0.2145 99739 --
obs0.2154 104922 99.86 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 82.87 Å2
Refinement stepCycle: LAST / Resolution: 2.23→57.07 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11434 0 353 66 11853
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.003312044
X-RAY DIFFRACTIONf_angle_d0.686216318
X-RAY DIFFRACTIONf_chiral_restr0.04931853
X-RAY DIFFRACTIONf_plane_restr0.00392095
X-RAY DIFFRACTIONf_dihedral_angle_d18.70174445
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.23-2.260.35951740.35543254X-RAY DIFFRACTION99.3
2.26-2.280.33871860.33213265X-RAY DIFFRACTION99.94
2.28-2.310.33991420.32983293X-RAY DIFFRACTION99.91
2.31-2.340.31721580.31723320X-RAY DIFFRACTION99.94
2.34-2.370.31281740.31283288X-RAY DIFFRACTION99.91
2.37-2.40.331730.30563323X-RAY DIFFRACTION100
2.4-2.440.291620.293266X-RAY DIFFRACTION99.94
2.44-2.470.35211730.29413304X-RAY DIFFRACTION99.97
2.47-2.510.31691750.29493307X-RAY DIFFRACTION100
2.51-2.550.32681930.31133266X-RAY DIFFRACTION99.97
2.55-2.60.31441600.30643337X-RAY DIFFRACTION99.91
2.6-2.640.30151700.28113278X-RAY DIFFRACTION99.97
2.64-2.690.29291590.27383302X-RAY DIFFRACTION99.94
2.69-2.750.29031900.26013294X-RAY DIFFRACTION99.77
2.75-2.810.31061870.26363283X-RAY DIFFRACTION99.97
2.81-2.870.26941700.25733314X-RAY DIFFRACTION99.97
2.87-2.950.27091840.25483283X-RAY DIFFRACTION99.83
2.95-3.030.25611730.25613334X-RAY DIFFRACTION99.89
3.03-3.120.26111520.25863341X-RAY DIFFRACTION99.91
3.12-3.220.27361800.25953314X-RAY DIFFRACTION100
3.22-3.330.24241660.24243329X-RAY DIFFRACTION100
3.33-3.460.26011660.22553319X-RAY DIFFRACTION99.86
3.46-3.620.23391690.21833332X-RAY DIFFRACTION100
3.62-3.810.21231770.21183364X-RAY DIFFRACTION99.92
3.81-4.050.23351850.18833335X-RAY DIFFRACTION99.94
4.05-4.360.19571740.16793354X-RAY DIFFRACTION99.97
4.36-4.80.16621790.15233377X-RAY DIFFRACTION99.89
4.8-5.50.17781600.1653395X-RAY DIFFRACTION99.78
5.5-6.920.2151790.20033437X-RAY DIFFRACTION99.78
6.93-57.070.21261930.19293531X-RAY DIFFRACTION98.91
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)
10.511566124012-0.319532885469-0.02376028398141.048271315240.9522355995610.818543006114-0.143836112183-0.0256488455393-0.1273943676980.1861282063850.0448837231574-0.2370996976230.3620726480260.251114860330.08579373988720.8454277401960.152035077937-0.009902216593330.693749408208-0.01033470497610.7294587513713.6238904547-57.276395826-56.9052209697
22.57227856334-0.9943336338530.2661353344073.3481170341-1.076874258992.97437182532-0.1158677551960.154668506324-0.06106251599440.245326380815-0.188817224168-0.308437135309-0.292376224480.1863668499580.2187245026510.7768339551190.0641780991936-0.001953691559350.74949976784-0.04336020511790.64528736166219.861239342-65.9562743408-81.1276684372
33.16035579282-0.168225305024-0.4102002074674.17037275482-1.980386431297.71693532203-0.1070899250160.473459515950.08145870415840.100354688117-0.188841035758-0.895087860554-0.8106161719120.2915375786660.179333251280.7589714303980.1217307483960.08206842114820.8326371597790.04564297625630.82412841042728.8091868598-67.3331366255-82.9028309024
41.018101268050.1484255775870.2359425871781.013562469190.00185751478121.36581540606-0.09062116547360.07713811710460.140416410025-0.048259929171-0.1022328429890.00623436425355-0.2383243428060.1656915838760.1877446056240.5293150108340.000779747338157-0.08825865911650.5165001982980.08370975755750.53442604357117.3675989692-23.4061962442-29.9266986474
51.892348109460.6650703136810.5076521897561.309991191751.17200375994-0.0558047764516-0.169749398851-0.01595788297090.5186238692520.004309770053360.0821160120069-0.0847811529956-0.3254084898570.1285440405530.07598922868080.860997529112-0.13507224758-0.2220624723710.6495447841260.1380737014070.79971302230231.98745508980.444782241729-17.2724615814
62.6780511307-0.2377322930170.5205894813711.49096121630.2507972880291.59576268176-0.583282916543-0.2783153774270.931301213876-0.2331787374440.474624837615-0.065163300073-0.434897444911-0.1204941480740.1212164926841.03538487108-0.0315365949238-0.212610532080.871517643018-0.02427963927091.2254962689146.73711526316.740563538-10.879067614
72.452257315840.150729153844-0.05520602009382.63745640254-0.3071634187652.20342547492-0.2807640234360.0521355685603-0.748990904522-0.361894601616-0.0651112637766-0.863212850649-0.7995305350490.6892201484760.3211261666021.087215444470.0223011698528-0.1777650452270.7320682758320.1083846548311.3826612389447.89273592410.95723560152521.1224126007
81.749340209610.4226911141561.15910283590.7207165527530.1738782838771.405673469120.0546148002444-0.4002667978340.03837306639270.168924882979-0.09510587438370.1343804040770.0256950392935-0.3455827072990.0263251812460.5224848994320.0275188544390.0927587575490.6050945967850.003787093254910.54175884657512.3253659541-33.67007420799.65943464442
90.8782346528890.04817989733190.6603387883230.7321541216110.141968530132.26292470422-0.00695637610199-0.112392320990.0441680694826-0.0133316880111-0.05979420357460.0702154604034-0.00825192133984-0.104456233740.07741918077070.4832845429450.03020263806030.01158051837030.5643284457750.02009245943990.5551027143679.76544184545-35.6870287834-0.123712616245
102.175811420491.03905671336-0.1404799949232.069152364970.4562655403641.54881423454-0.01873066719950.01423421809770.02608708157650.0316315071945-0.0612786652442-0.215821026802-0.134846275301-0.156027249980.06214455432490.5940668721120.1019244235210.01623317720680.744720735358-0.04342220332540.66371050299628.9715076857-22.212987027118.0619855906
112.05615590594-0.8742409547751.099175596613.278595810820.2786261193291.357531422870.2115409969890.2388103304180.2762817727470.5312226182410.0113583559424-0.0930997996628-0.424378283032-0.209317386284-0.1113432525921.20871769140.112543551827-0.09894106271281.0142915234-0.2227842803881.4611181691741.94072742919.420395238619.4866724125
122.13804557747-0.461224377940.1546591462791.620884635910.7191686966733.762904476910.1578478354390.423484296275-0.0778389854405-0.632233475813-0.5564976002870.5887775520490.319036512745-0.7948646500370.5442516416470.9925971884560.096121115932-0.1768242635330.834572790228-0.1301046006570.842903136149-5.04319073281-47.2306043545-67.7710479076
131.68341639986-0.9221129710310.5396775829391.736142005230.5221857236932.417196186150.1219545578740.485696404376-0.0505506054026-0.528979084244-0.322898330930.351115364866-0.208984459825-0.4478291741270.1744410272190.7956269178090.145285551641-0.1613310268060.684296034532-0.09135133857690.663201512696-0.50566926333-41.6639059275-61.6692246464
140.322754014167-0.248917759196-0.2494995785280.6269339785870.4606678074461.799805338230.4984263784010.318695953604-0.147485697421-0.512479658713-0.1985400544490.242805721236-0.155174252844-0.176081376748-0.344380048111.019301626690.179787733907-0.1469779644610.789026567084-0.1183773750020.663865637631-0.416013341076-50.0773887088-67.6328912583
152.44102845033-1.9520755655-0.3344166210953.74746154725-0.08864654320780.5542547972790.2466921149720.658848734165-0.758352268902-0.435524332169-0.5990981552411.004805800980.0700756329586-0.2615529936070.3101718313510.7933036348090.0834503625798-0.08093615407360.88685979419-0.2048756697810.91437605298510.1505640379-69.830082885-85.3250240232
162.92488241709-1.273531129090.6539547010041.230642084060.514585980183.72791846352-0.1628192865510.555516015457-0.295006145081-0.08830656085520.1381845222050.509529497557-0.354321329633-0.3506515314980.00332963478430.7085042978210.091324332121-0.04896008358710.846744580963-0.05551243006760.6966234423165.96313981354-65.2383763205-81.1124437208
171.22878015434-1.255644551990.1337987786593.59966036819-0.2221357838741.546288155190.4603803555780.513519221428-1.27306796784-1.22480556089-0.4474303158961.446141307640.229790133117-0.450427573810.01023970342210.9645109100140.109301248477-0.2602758602461.03056859692-0.33730405471.304271127497.04950734706-75.8241418533-89.3774774752
181.390274065-0.8300243560660.3414053286112.529793369310.1406149318382.375243530830.03903239074240.120741462225-0.2750053989530.0272808770297-0.0469689229621-0.1089926951450.644710352230.2477553262630.02313276373880.8087064610170.125523051374-0.05984048966260.622643225368-0.0329308871880.59456210359211.9449563503-55.5592153528-48.4355391366
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'D' and (resid 100 through 124 )
2X-RAY DIFFRACTION2chain 'D' and (resid 125 through 192 )
3X-RAY DIFFRACTION3chain 'D' and (resid 193 through 217 )
4X-RAY DIFFRACTION4chain 'A' and (resid 1 through 343 )
5X-RAY DIFFRACTION5chain 'A' and (resid 344 through 471 )
6X-RAY DIFFRACTION6chain 'A' and (resid 472 through 595 )
7X-RAY DIFFRACTION7chain 'B' and (resid 5 through 51 )
8X-RAY DIFFRACTION8chain 'B' and (resid 52 through 192 )
9X-RAY DIFFRACTION9chain 'B' and (resid 193 through 368 )
10X-RAY DIFFRACTION10chain 'B' and (resid 369 through 441 )
11X-RAY DIFFRACTION11chain 'B' and (resid 442 through 477 )
12X-RAY DIFFRACTION12chain 'C' and (resid 1 through 18 )
13X-RAY DIFFRACTION13chain 'C' and (resid 19 through 90 )
14X-RAY DIFFRACTION14chain 'C' and (resid 91 through 113 )
15X-RAY DIFFRACTION15chain 'C' and (resid 114 through 149 )
16X-RAY DIFFRACTION16chain 'C' and (resid 150 through 174 )
17X-RAY DIFFRACTION17chain 'C' and (resid 175 through 214 )
18X-RAY DIFFRACTION18chain 'D' and (resid 1 through 99 )

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