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- PDB-5hdb: Integrin alphaIIbbeta3 in complex with Ro-435054 -

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Basic information

Entry
Database: PDB / ID: 5hdb
TitleIntegrin alphaIIbbeta3 in complex with Ro-435054
Components
  • (Monoclonal antibody 10E5 ...) x 2
  • Integrin alpha-IIb
  • Integrin beta-3Integrin beta 3
KeywordsMEMBRANE PROTEIN/IMMUNE SYSTEM / Cell adhesion / platelet aggregation / MEMBRANE PROTEIN-IMMUNE SYSTEM complex / integrin inhibitor / RGD mimetics
Function / homology
Function and homology information


tube development / regulation of serotonin uptake / positive regulation of adenylate cyclase-inhibiting opioid receptor signaling pathway / alpha9-beta1 integrin-ADAM8 complex / regulation of trophoblast cell migration / regulation of postsynaptic neurotransmitter receptor diffusion trapping / alphav-beta3 integrin-vitronectin complex / maintenance of postsynaptic specialization structure / positive regulation of glomerular mesangial cell proliferation / regulation of extracellular matrix organization ...tube development / regulation of serotonin uptake / positive regulation of adenylate cyclase-inhibiting opioid receptor signaling pathway / alpha9-beta1 integrin-ADAM8 complex / regulation of trophoblast cell migration / regulation of postsynaptic neurotransmitter receptor diffusion trapping / alphav-beta3 integrin-vitronectin complex / maintenance of postsynaptic specialization structure / positive regulation of glomerular mesangial cell proliferation / regulation of extracellular matrix organization / platelet alpha granule membrane / integrin alphav-beta3 complex / negative regulation of lipoprotein metabolic process / alphav-beta3 integrin-PKCalpha complex / fibrinogen binding / glycinergic synapse / alphav-beta3 integrin-HMGB1 complex / vascular endothelial growth factor receptor 2 binding / blood coagulation, fibrin clot formation / negative regulation of lipid transport / negative regulation of low-density lipoprotein receptor activity / Elastic fibre formation / cell-substrate junction assembly / regulation of release of sequestered calcium ion into cytosol / mesodermal cell differentiation / alphav-beta3 integrin-IGF-1-IGF1R complex / angiogenesis involved in wound healing / platelet-derived growth factor receptor binding / filopodium membrane / extracellular matrix binding / positive regulation of fibroblast migration / positive regulation of vascular endothelial growth factor receptor signaling pathway / regulation of postsynaptic neurotransmitter receptor internalization / apolipoprotein A-I-mediated signaling pathway / regulation of bone resorption / wound healing, spreading of epidermal cells / apoptotic cell clearance / heterotypic cell-cell adhesion / integrin complex / positive regulation of cell adhesion mediated by integrin / Molecules associated with elastic fibres / cellular response to insulin-like growth factor stimulus / positive regulation of leukocyte migration / positive regulation of cell-matrix adhesion / cell adhesion mediated by integrin / smooth muscle cell migration / microvillus membrane / Syndecan interactions / negative chemotaxis / p130Cas linkage to MAPK signaling for integrins / cellular response to platelet-derived growth factor stimulus / protein disulfide isomerase activity / cell-substrate adhesion / positive regulation of smooth muscle cell migration / activation of protein kinase activity / positive regulation of osteoblast proliferation / TGF-beta receptor signaling activates SMADs / PECAM1 interactions / lamellipodium membrane / GRB2:SOS provides linkage to MAPK signaling for Integrins / negative regulation of macrophage derived foam cell differentiation / negative regulation of lipid storage / platelet-derived growth factor receptor signaling pathway / fibronectin binding / ECM proteoglycans / positive regulation of T cell migration / positive regulation of bone resorption / Integrin cell surface interactions / coreceptor activity / negative regulation of endothelial cell apoptotic process / positive regulation of substrate adhesion-dependent cell spreading / embryo implantation / positive regulation of endothelial cell proliferation / cell adhesion molecule binding / Integrin signaling / substrate adhesion-dependent cell spreading / cell-matrix adhesion / protein kinase C binding / positive regulation of endothelial cell migration / response to activity / Signal transduction by L1 / integrin-mediated signaling pathway / regulation of actin cytoskeleton organization / positive regulation of smooth muscle cell proliferation / Signaling by high-kinase activity BRAF mutants / RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function / wound healing / MAP2K and MAPK activation / cell-cell adhesion / platelet aggregation / ruffle membrane / platelet activation / VEGFA-VEGFR2 Pathway / cellular response to mechanical stimulus / positive regulation of angiogenesis / Signaling by RAF1 mutants / Signaling by moderate kinase activity BRAF mutants / Paradoxical activation of RAF signaling by kinase inactive BRAF / Signaling downstream of RAS mutants / regulation of protein localization
Similarity search - Function
ligand-binding face of the semaphorins, domain 2 / ntegrin, alpha v. Chain A, domain 3 / Integrin alpha, N-terminal / ligand-binding face of the semaphorins, domain 2 / 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 / : ...ligand-binding face of the semaphorins, domain 2 / ntegrin, alpha v. Chain A, domain 3 / Integrin alpha, N-terminal / ligand-binding face of the semaphorins, domain 2 / 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 / von Willebrand factor, type A domain / : / Integrin alpha Ig-like domain 2 / Integrin alpha chain / Integrin alpha beta-propellor / Integrin alpha chain, C-terminal cytoplasmic region, conserved site / 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 / 7 Propeller / Methylamine Dehydrogenase; Chain H / von Willebrand factor A-like domain superfamily / EGF-like domain signature 2. / EGF-like domain signature 1. / Immunoglobulins / Immunoglobulin-like / Sandwich / Rossmann fold / 2-Layer Sandwich / 3-Layer(aba) Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Ro-435054 / Chem-5YB / Integrin beta-3 / Integrin alpha-IIb
Similarity search - Component
Biological speciesHomo sapiens (human)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 2.7012 Å
AuthorsLin, F.Y.
CitationJournal: J.Biol.Chem. / Year: 2016
Title: beta-Subunit Binding Is Sufficient for Ligands to Open the Integrin alpha IIb beta 3 Headpiece.
Authors: Lin, F.Y. / Zhu, J. / Eng, E.T. / Hudson, N.E. / Springer, T.A.
History
DepositionJan 5, 2016Deposition site: RCSB / Processing site: RCSB
SupersessionFeb 3, 2016ID: 4Z7S
Revision 1.0Feb 3, 2016Provider: repository / Type: Initial release
Revision 1.1Mar 9, 2016Group: Database references
Revision 2.0Jul 29, 2020Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Database references / Derived calculations / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / citation / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_molecule / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / pdbx_struct_conn_angle / pdbx_struct_oper_list / pdbx_unobs_or_zero_occ_atoms / struct_asym / struct_conn / struct_conn_type / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.pdbx_formal_charge / _atom_site.type_symbol / _chem_comp.name / _chem_comp.type / _citation.journal_id_CSD / _pdbx_molecule.asym_id / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.value / _pdbx_struct_oper_list.symmetry_operation / _struct_conn.conn_type_id / _struct_conn.id / _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_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn_type.id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Integrin alpha-IIb
B: Integrin beta-3
C: Integrin alpha-IIb
D: Integrin beta-3
E: Monoclonal antibody 10E5 heavy chain
F: Monoclonal antibody 10E5 light chain
H: Monoclonal antibody 10E5 heavy chain
L: Monoclonal antibody 10E5 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)301,43938
Polymers296,2658
Non-polymers5,17530
Water13,367742
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A: Integrin alpha-IIb
B: Integrin beta-3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)103,84616
Polymers101,1872
Non-polymers2,65914
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3840 Å2
ΔGint-17 kcal/mol
Surface area37920 Å2
MethodPISA
2
C: Integrin alpha-IIb
D: Integrin beta-3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)103,60717
Polymers101,1872
Non-polymers2,42015
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3930 Å2
ΔGint-18 kcal/mol
Surface area38100 Å2
MethodPISA
3
E: Monoclonal antibody 10E5 heavy chain
F: Monoclonal antibody 10E5 light chain


Theoretical massNumber of molelcules
Total (without water)46,9452
Polymers46,9452
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3960 Å2
ΔGint-33 kcal/mol
Surface area19710 Å2
MethodPISA
4
H: Monoclonal antibody 10E5 heavy chain
L: Monoclonal antibody 10E5 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)47,0413
Polymers46,9452
Non-polymers961
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3890 Å2
ΔGint-32 kcal/mol
Surface area19570 Å2
MethodPISA
Unit cell
Length a, b, c (Å)259.346, 144.439, 104.901
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number18
Space group name H-MP21212

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Components

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Protein , 2 types, 4 molecules ACBD

#1: Protein Integrin alpha-IIb / GPalpha IIb / GPIIb / Platelet membrane glycoprotein IIb


Mass: 49228.625 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ITGA2B, GP2B, ITGAB / Production host: Cricetulus griseus (Chinese hamster) / References: UniProt: P08514
#2: Protein Integrin beta-3 / Integrin beta 3 / Platelet membrane glycoprotein IIIa / GPIIIa


Mass: 51958.789 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ITGB3, GP3A / Production host: Cricetulus griseus (Chinese hamster) / References: UniProt: P05106

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Antibody , 2 types, 4 molecules EHFL

#3: Antibody Monoclonal antibody 10E5 heavy chain


Mass: 23612.305 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Cricetulus griseus (Chinese hamster)
#4: Antibody Monoclonal antibody 10E5 light chain


Mass: 23332.686 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Cricetulus griseus (Chinese hamster)

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Sugars , 4 types, 6 molecules

#5: 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-Glycam 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
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}}LINUCSPDB-CARE
#6: 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.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-Glycam 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
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}LINUCSPDB-CARE
#7: Polysaccharide alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 748.682 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3/a4-b1_b4-c1_c3-d1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}}}}}LINUCSPDB-CARE
#12: Sugar ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-Acetylglucosamine


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 2
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

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Non-polymers , 7 types, 766 molecules

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


Mass: 96.063 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: SO4
#9: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#10: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: Ca
#11: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#13: Chemical ChemComp-5YB / N-(4-carbamimidoylbenzoyl)-beta-alanyl-L-alpha-aspartyl-L-phenylalanine / Ro-435054


Class: Inhibitor / Mass: 497.500 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C24H27N5O7 / References: Ro-435054
#14: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#15: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 742 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 3.32 Å3/Da / Density % sol: 62.91 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 8.9
Details: 11% PEG 8000, 0.2 M ammonium sulfate, 0.1 M Tris-HCl, pH 8.9, VAPOR DIFFUSION, HANGING DROP, temperature 277K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 1 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Oct 25, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.7→50 Å / Num. obs: 107063 / % possible obs: 98.6 % / Redundancy: 3.9 % / Net I/σ(I): 4.84

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Processing

Software
NameVersionClassification
PHENIX(1.10.1_2155: ???)refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementResolution: 2.7012→49.005 Å / SU ML: 0.4 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 26.53 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2375 1993 1.87 %
Rwork0.2119 --
obs0.2124 106571 98.11 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.7012→49.005 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20715 0 318 742 21775
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00521772
X-RAY DIFFRACTIONf_angle_d0.51229575
X-RAY DIFFRACTIONf_dihedral_angle_d11.67612969
X-RAY DIFFRACTIONf_chiral_restr0.0423286
X-RAY DIFFRACTIONf_plane_restr0.0033838
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.7012-2.76880.36151250.35966533X-RAY DIFFRACTION87
2.7688-2.84360.34591400.34897261X-RAY DIFFRACTION96
2.8436-2.92730.36771410.34627443X-RAY DIFFRACTION99
2.9273-3.02180.33371430.337512X-RAY DIFFRACTION100
3.0218-3.12980.33431430.29837529X-RAY DIFFRACTION100
3.1298-3.2550.321430.27597529X-RAY DIFFRACTION100
3.255-3.40320.27481450.24817556X-RAY DIFFRACTION100
3.4032-3.58250.24991430.23157548X-RAY DIFFRACTION100
3.5825-3.80690.24661450.20637567X-RAY DIFFRACTION100
3.8069-4.10070.20321430.18437561X-RAY DIFFRACTION100
4.1007-4.51310.21821440.16037579X-RAY DIFFRACTION99
4.5131-5.16560.1761450.15477593X-RAY DIFFRACTION99
5.1656-6.50570.21431450.17597628X-RAY DIFFRACTION99
6.5057-49.01280.1961480.18757739X-RAY DIFFRACTION96
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)
15.0674-1.9241-2.25845.13571.93353.83550.00630.1071-0.0731-0.21420.06540.18990.2444-0.3758-0.06130.4725-0.0008-0.04350.4940.05990.418348.593587.826138.9085
25.3895-0.4624-1.95443.25014.30446.02340.18660.35630.5025-0.5906-0.18790.2517-0.7487-0.61440.02370.62310.0706-0.02510.58270.13540.5640.5595.452639.1355
32.20950.02330.06431.23460.03371.31660.0981-0.1657-0.01190.3393-0.11980.32930.1272-0.30550.02420.5955-0.01340.11930.47960.00050.565342.353294.698562.8718
42.4222.7722-0.21397.75840.14925.06540.103-0.2661-0.21220.51570.0002-0.44230.14250.2823-0.08930.49760.1233-0.00640.420.06530.445966.624785.58160.3234
52.26780.47690.27762.92490.85232.199-0.0571-0.0054-0.24880.22530.0722-0.1620.24450.0543-0.0290.53250.06230.06460.39550.04040.42862.789982.932245.7139
64.0213-4.534.91385.3358-5.59576.0340.87331.93780.4844-1.3705-1.4095-1.61830.4560.35130.3040.69880.1250.12320.52730.12580.585160.091873.003933.2147
76.7124-1.9951-3.79942.44731.94163.8553-0.59490.3839-0.4950.13750.6084-1.06650.51451.9310.03721.05130.3097-0.02142.4325-0.28831.6905123.041789.548535.6274
83.9252-0.12510.88715.67114.37776.27830.0424-0.09980.846-0.33080.3934-0.6644-0.53550.9444-0.53110.8388-0.18860.03991.3256-0.08061.209103.5934113.547152.4949
91.88711.05240.12053.03440.41141.50730.0464-0.26430.24270.165-0.0085-0.1113-0.21060.1403-0.04240.63410.00540.05520.4377-0.02480.540467.8844117.87363.7786
105.835-4.4034-6.40244.46516.19558.7146-0.5147-0.5011-0.3910.52990.2710.21151.09651.2610.27930.94890.0884-0.06761.1321-0.01321.185597.4596104.168160.6958
113.5824-0.5737-1.8013.81162.71488.3582-0.2069-0.1075-0.20940.21690.1167-0.48250.78680.90520.04750.81720.0466-0.04211.2048-0.03931.1148100.6295104.565148.3579
126.58851.3366-1.07132.0005-1.87361.88750.00860.4591-0.3472-0.56530.3298-1.08590.13641.5003-0.49761.31950.2040.26122.2993-0.07541.4878116.304388.976319.1543
135.01040.4221-2.95355.5327-1.78615.6832-0.1203-0.2937-0.00860.06940.0599-0.5345-0.10860.87950.05910.5787-0.01770.03680.803-0.08040.588988.059794.6059132.2639
143.00320.6094-0.05111.2397-0.50151.8659-0.33370.5751-0.2508-0.47310.1358-0.43990.34820.5220.2050.8809-0.06110.24680.9649-0.03830.71192.39289.8448107.7971
155.49-1.730.70624.385-0.47514.8367-0.16920.5333-0.7745-0.57470.04350.0350.95-0.08620.12541.0119-0.16420.20990.6624-0.11340.62971.691275.7144115.6307
164.3289-0.40641.34772.5154-0.41333.7199-0.1906-0.2405-0.685-0.34140.1905-0.30770.86610.0272-0.01770.9039-0.00240.20110.66370.00680.634573.098376.4015126.5104
175.6522-0.59951.3243.1923-0.86214.8221-0.52560.0177-0.48480.11420.1733-0.13080.650.06050.3340.6523-0.01160.13710.64250.03680.543775.816284.8529132.7765
184.2945-3.51863.07333.7759-3.37084.196-0.2526-0.2793-0.25660.91450.1382-0.02190.15060.1169-0.01140.70680.05240.14170.7546-0.05310.604982.264385.7048137.0705
195.80240.8073-2.19846.5336-1.22055.9163-0.3926-0.2166-1.3912-0.3813-0.16990.79451.4397-1.69870.61781.4114-0.60810.19731.6803-0.06261.331315.801669.148141.5227
203.61771.3701-1.2221.6568-1.17162.9922-0.35381.30520.6428-0.29250.5610.51310.0839-1.1818-0.18050.9897-0.2861-0.09711.30620.10560.673744.5998.3308105.396
212.9473-0.01441.17291.5006-0.21364.2419-0.22120.59840.3965-0.39810.21280.0982-0.066-0.5061-0.01070.8578-0.2166-0.02550.98430.14260.592160.8742100.6167101.6826
225.31951.1304-1.06443.573-0.06122.7848-0.50390.663-0.4886-0.13480.09490.00160.8065-0.31890.41660.9716-0.2922-0.02961.20490.08490.916733.344584.4304118.821
231.94332.84723.14719.1852.87775.7985-0.5991-1.1266-0.9070.4464-0.63010.6821.7288-2.72091.23341.2831-0.24630.36521.6102-0.09161.201320.325779.0266157.4698
242.81173.19173.87383.86374.60155.5074-0.33751.5735-2.04440.4256-0.29250.86171.5869-2.32860.63591.8538-0.19260.38461.5659-0.12842.072329.756372.4003158.9985
255.4378-2.08364.14593.3253-4.47016.51680.31290.1215-0.5029-0.9128-0.21580.60521.5171.98310.06111.67460.1010.32781.3089-0.1391.2196120.994582.636183.9957
261.96581.6443-1.30987.993-5.89344.34981.43331.3390.3699-0.6633-1.84750.1063-0.63571.71260.4751.9227-0.15410.46092.0148-0.05831.173116.242584.892278.4712
274.2115-2.95992.11184.40160.52863.31780.4335-0.04030.1825-0.4826-0.48620.00360.71320.1259-0.01471.2225-0.15560.39631.52480.03771.0189112.76292.787688.0416
283.3915-0.71520.57562.53380.55992.5343-0.26131.4528-0.2933-0.6652-0.325-0.1231.6527-0.2240.52121.3592-0.05560.42131.7349-0.05411.0212116.089489.654685.82
298.45032.49450.04636.28181.90293.2171-0.00111.2983-0.3131-0.5279-0.3399-1.28990.87030.78720.34641.93840.41820.16872.01040.28761.7012150.095482.773279.3758
305.15340.05760.6872.1491.85252.12740.90850.8069-0.754-0.7099-0.6211-0.47170.38560.9737-0.36332.01320.78960.17322.54640.17741.7001152.052581.706379.316
312.8167-1.89252.54454.6429-0.63042.726-0.55630.62691.5664-0.15540.4125-1.06610.15670.77110.03021.2524-0.3150.33011.39030.0991.5651127.0705106.993996.1317
325.6804-5.21545.8834.7865-5.35076.01640.20950.19442.10190.1462-0.2221-1.08940.25610.3664-0.010.863-0.083-0.00651.84240.05311.8865133.893102.3977106.713
332.9373-0.68812.34292.2676-0.55972.1718-0.16810.14880.50550.0827-0.2185-0.94610.21870.61390.41070.9935-0.15810.3311.52680.0451.2438122.949698.46102.4426
348.91680.713-7.7870.0952-0.64256.8866-0.59150.1616-0.2884-0.4542-1.122-0.44360.65992.14511.37261.04040.32160.32692.56490.49542.0676150.992297.413494.976
352.79590.48450.17452.6979-0.87634.0116-0.04171.00620.0381-0.6207-0.2347-0.567-0.14051.39710.37011.90460.19320.56522.31990.42171.7533152.500198.162578.8036
361.8525-0.3501-1.52150.24390.04444.70250.46550.28060.0608-0.6267-0.0507-0.6118-0.37631.1847-0.45681.49210.01590.55342.41730.38872.2737156.54398.711979.9781
374.7418-5.9229-6.41679.33347.47459.7473-0.6043-0.8803-0.10081.68390.44060.09061.63450.3670.28811.14970.02820.05711.24160.04470.848619.773189.731886.1335
381.76591.27932.57376.28680.34525.35280.2235-0.38430.13940.6183-0.22870.6425-0.5051-0.0565-0.08290.7977-0.02030.20810.8928-0.09380.75318.2137101.465180.3873
396.60161.1236-2.83162.2694-1.03852.894-0.0273-1.14180.20371.01740.0740.335-0.04760.0557-0.08720.99880.02050.16921.0378-0.08170.784317.608995.825383.7023
405.46410.99613.25216.53334.3646.6767-0.36880.0778-0.45330.7681-0.13311.0360.87860.14580.62380.9290.11130.21321.28980.45731.8282-17.039283.896995.1124
416.63713.382.9056.2382-0.20875.9206-0.5953-0.6551-1.7190.08410.24220.38961.01630.93620.33320.9450.22110.3141.32850.12791.9956-8.431582.567890.8023
424.331-0.00224.2661.68210.71359.43650.4633-0.7866-2.5120.2231-0.15080.13592.2567-0.2132-0.23821.26950.0180.33091.25720.57022.5362-15.761877.630894.6962
431.75431.16411.23836.9122.9751.55790.09730.45310.9393-0.1338-0.79981.8824-0.0034-0.88210.77370.72070.01520.14481.338-0.27421.38451.979199.772763.8013
444.34230.56990.89753.68140.2373.901-0.20130.4796-0.4334-0.12820.03040.5440.1593-0.86130.16210.5997-0.02540.07351.0456-0.20950.947411.971693.784563.7222
453.97172.10320.61095.88043.48354.74690.16060.0342-0.19220.0591-0.61520.99550.2612-1.13330.48660.63320.03860.1411.1439-0.15611.09376.064294.812667.0735
463.3949-0.64470.79632.01491.05774.4091-0.31390.2635-1.4730.26340.23660.38060.54750.04840.17410.69750.00570.24241.29820.05611.7175-19.917889.169284.81
472.62760.5562.21622.1454-0.05183.6908-0.4087-0.4116-1.2533-0.34940.43460.1515-0.52890.60480.11390.6441-0.00860.21411.20580.19481.4905-17.467394.312885.096
485.41770.2151-3.1264.36022.17813.17240.10960.4227-0.86840.5683-0.46831.194-0.0067-2.06670.45290.87840.06510.24091.24810.03381.6203-28.711995.252989.8127
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(chain A and resid 1:44)
2X-RAY DIFFRACTION2(chain A and resid 45:73)
3X-RAY DIFFRACTION3(chain A and resid 74:274)
4X-RAY DIFFRACTION4(chain A and resid 275:334)
5X-RAY DIFFRACTION5(chain A and resid 335:448)
6X-RAY DIFFRACTION6(chain A and resid 449:454)
7X-RAY DIFFRACTION7(chain B and resid 1:62)
8X-RAY DIFFRACTION8(chain B and resid 63:108)
9X-RAY DIFFRACTION9(chain B and resid 109:349)
10X-RAY DIFFRACTION10(chain B and resid 350:390)
11X-RAY DIFFRACTION11(chain B and resid 391:432)
12X-RAY DIFFRACTION12(chain B and resid 433:466)
13X-RAY DIFFRACTION13(chain C and resid 1:68)
14X-RAY DIFFRACTION14(chain C and resid 69:274)
15X-RAY DIFFRACTION15(chain C and resid 275:334)
16X-RAY DIFFRACTION16(chain C and resid 335:399)
17X-RAY DIFFRACTION17(chain C and resid 400:428)
18X-RAY DIFFRACTION18(chain C and resid 429:453)
19X-RAY DIFFRACTION19(chain D and resid 1:50)
20X-RAY DIFFRACTION20(chain D and resid 51:176)
21X-RAY DIFFRACTION21(chain D and resid 177:353)
22X-RAY DIFFRACTION22(chain D and resid 354:440)
23X-RAY DIFFRACTION23(chain D and resid 441:465)
24X-RAY DIFFRACTION24(chain D and resid 466:471)
25X-RAY DIFFRACTION25(chain E and resid 1:15)
26X-RAY DIFFRACTION26(chain E and resid 16:22)
27X-RAY DIFFRACTION27(chain E and resid 23:64)
28X-RAY DIFFRACTION28(chain E and resid 65:119)
29X-RAY DIFFRACTION29(chain E and resid 120:170)
30X-RAY DIFFRACTION30(chain E and resid 171:219)
31X-RAY DIFFRACTION31(chain F and resid 1:11)
32X-RAY DIFFRACTION32(chain F and resid 12:24)
33X-RAY DIFFRACTION33(chain F and resid 25:102)
34X-RAY DIFFRACTION34(chain F and resid 103:118)
35X-RAY DIFFRACTION35(chain F and resid 119:164)
36X-RAY DIFFRACTION36(chain F and resid 165:214)
37X-RAY DIFFRACTION37(chain H and resid 1:31)
38X-RAY DIFFRACTION38(chain H and resid 32:64)
39X-RAY DIFFRACTION39(chain H and resid 65:120)
40X-RAY DIFFRACTION40(chain H and resid 121:151)
41X-RAY DIFFRACTION41(chain H and resid 152:179)
42X-RAY DIFFRACTION42(chain H and resid 180:219)
43X-RAY DIFFRACTION43(chain L and resid 1:27)
44X-RAY DIFFRACTION44(chain L and resid 28:71)
45X-RAY DIFFRACTION45(chain L and resid 72:106)
46X-RAY DIFFRACTION46(chain L and resid 107:145)
47X-RAY DIFFRACTION47(chain L and resid 146:182)
48X-RAY DIFFRACTION48(chain L and resid 183:214)

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