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- PDB-1vcl: Crystal Structure of Hemolytic Lectin CEL-III -

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Basic information

Entry
Database: PDB / ID: 1vcl
TitleCrystal Structure of Hemolytic Lectin CEL-III
Componentshemolytic lectin CEL-III
KeywordsTOXIN / LECTIN / CEL-III / HEMOLYSIS / HEMAGGLUTINATION / PORE-FORMING / CALCIUM
Function / homology
Function and homology information


positive regulation of erythrocyte aggregation / melibiose binding / cell killing / N-acetylgalactosamine binding / polypeptide N-acetylgalactosaminyltransferase activity / fucose binding / disruption of plasma membrane integrity in another organism / lactose binding / hemolysis in another organism / galactose binding ...positive regulation of erythrocyte aggregation / melibiose binding / cell killing / N-acetylgalactosamine binding / polypeptide N-acetylgalactosaminyltransferase activity / fucose binding / disruption of plasma membrane integrity in another organism / lactose binding / hemolysis in another organism / galactose binding / protein O-linked glycosylation / protein homooligomerization / antibacterial humoral response / defense response to Gram-negative bacterium / defense response to Gram-positive bacterium / calcium ion binding / Golgi apparatus / magnesium ion binding / extracellular space
Similarity search - Function
hemolytic lectin cel-iii, domain 3 / Hemolytic lectin CEL-III, C-terminal domain / Hemolytic lectin CEL-III, C-terminal domain superfamily / Ricin-type beta-trefoil lectin domain / Ricin-type beta-trefoil / Lectin domain of ricin B chain profile. / Ricin B, lectin domain / Ricin B-like lectins / Trefoil (Acidic Fibroblast Growth Factor, subunit A) - #50 / Trefoil (Acidic Fibroblast Growth Factor, subunit A) ...hemolytic lectin cel-iii, domain 3 / Hemolytic lectin CEL-III, C-terminal domain / Hemolytic lectin CEL-III, C-terminal domain superfamily / Ricin-type beta-trefoil lectin domain / Ricin-type beta-trefoil / Lectin domain of ricin B chain profile. / Ricin B, lectin domain / Ricin B-like lectins / Trefoil (Acidic Fibroblast Growth Factor, subunit A) - #50 / Trefoil (Acidic Fibroblast Growth Factor, subunit A) / Trefoil / 2-Layer Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Galactose/N-acetylgalactosamine-binding lectin CEL-III
Similarity search - Component
Biological speciesCucumaria echinata (invertebrata)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SIRAS / Resolution: 1.7 Å
AuthorsUchida, T. / Yamasaki, T. / Eto, S. / Sugawara, H. / Kurisu, G. / Nakagawa, A. / Kusunoki, M. / Hatakeyama, T.
CitationJournal: J.Biol.Chem. / Year: 2004
Title: Crystal Structure of the Hemolytic Lectin CEL-III Isolated from the Marine Invertebrate Cucumaria echinata: IMPLICATIONS OF DOMAIN STRUCTURE FOR ITS MEMBRANE PORE-FORMATION MECHANISM
Authors: Uchida, T. / Yamasaki, T. / Eto, S. / Sugawara, H. / Kurisu, G. / Nakagawa, A. / Kusunoki, M. / Hatakeyama, T.
History
DepositionMar 9, 2004Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Sep 7, 2004Provider: repository / Type: Initial release
Revision 1.1Apr 27, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 2.0Dec 25, 2019Group: Database references / Derived calculations / Polymer sequence
Category: entity_poly / pdbx_struct_mod_residue ...entity_poly / pdbx_struct_mod_residue / struct_conn / struct_ref_seq_dif
Item: _entity_poly.pdbx_seq_one_letter_code_can / _pdbx_struct_mod_residue.parent_comp_id / _struct_conn.pdbx_leaving_atom_flag
Revision 2.1Dec 27, 2023Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / struct_conn_type / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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.ptnr2_label_seq_id / _struct_conn_type.id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 2.2Oct 16, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: hemolytic lectin CEL-III
B: hemolytic lectin CEL-III
hetero molecules


Theoretical massNumber of molelcules
Total (without water)95,68219
Polymers94,9042
Non-polymers77817
Water15,241846
1
A: hemolytic lectin CEL-III
hetero molecules


Theoretical massNumber of molelcules
Total (without water)47,94610
Polymers47,4521
Non-polymers4949
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: hemolytic lectin CEL-III
hetero molecules


Theoretical massNumber of molelcules
Total (without water)47,7379
Polymers47,4521
Non-polymers2848
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)52.42, 65.37, 126.02
Angle α, β, γ (deg.)90.00, 98.18, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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Protein , 1 types, 2 molecules AB

#1: Protein hemolytic lectin CEL-III


Mass: 47452.164 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Cucumaria echinata (invertebrata) / References: UniProt: Q868M7

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Non-polymers , 5 types, 863 molecules

#2: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: Ca
#3: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#4: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#5: Chemical ChemComp-BTB / 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / BIS-TRIS BUFFER


Mass: 209.240 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C8H19NO5 / Comment: pH buffer*YM
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 846 / Source method: isolated from a natural source / Formula: H2O

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Details

Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 2

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Sample preparation

CrystalDensity Matthews: 2.02 Å3/Da / Density % sol: 38.48 %

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Photon Factory / Beamline: BL-6A / Wavelength: 1 Å
DetectorType: ADSC QUANTUM 4 / Detector: CCD / Date: May 31, 2003
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.7→26.2 Å / Num. all: 92828 / Num. obs: 92828
Reflection shellResolution: 1.7→1.79 Å / % possible all: 100

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Processing

Software
NameVersionClassification
REFMAC5.1.24refinement
MOSFLMdata reduction
CCP4(SCALA)data scaling
SHARPphasing
RefinementMethod to determine structure: SIRAS / Resolution: 1.7→26.17 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.952 / SU B: 2.034 / SU ML: 0.067 / Cross valid method: THROUGHOUT / ESU R: 0.103 / ESU R Free: 0.101 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.20116 4642 5 %RANDOM
Rwork0.16519 ---
all0.167 ---
obs0.167 88165 99.94 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parametersBiso mean: 13.29 Å2
Baniso -1Baniso -2Baniso -3
1--0.39 Å20 Å20.64 Å2
2--0.64 Å20 Å2
3----0.07 Å2
Refinement stepCycle: LAST / Resolution: 1.7→26.17 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6626 0 30 846 7502
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0110.0216785
X-RAY DIFFRACTIONr_bond_other_d0.0020.025708
X-RAY DIFFRACTIONr_angle_refined_deg1.3651.9439218
X-RAY DIFFRACTIONr_angle_other_deg0.79313369
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.585862
X-RAY DIFFRACTIONr_dihedral_angle_2_deg
X-RAY DIFFRACTIONr_dihedral_angle_3_deg
X-RAY DIFFRACTIONr_dihedral_angle_4_deg
X-RAY DIFFRACTIONr_chiral_restr0.0840.2995
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.027766
X-RAY DIFFRACTIONr_gen_planes_other0.0020.021342
X-RAY DIFFRACTIONr_nbd_refined0.1980.21330
X-RAY DIFFRACTIONr_nbd_other0.2520.27041
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other0.0820.23954
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1580.2632
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined0.2150.252
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.0850.214
X-RAY DIFFRACTIONr_symmetry_vdw_other0.3310.277
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.1650.234
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_mcbond_it0.8371.54265
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it1.48526869
X-RAY DIFFRACTIONr_scbond_it2.00632520
X-RAY DIFFRACTIONr_scangle_it3.2154.52349
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.7→1.744 Å / Total num. of bins used: 20 /
RfactorNum. reflection
Rfree0.218 306
Rwork0.184 6540
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)
10.7174-0.4801-1.021.72960.58942.07150.0075-0.35050.28030.050.2755-0.40620.02160.233-0.2830.1272-0.0247-0.02260.2718-0.14980.208712.37446.41822.382
22.168-1.6187-0.69372.5196-0.07772.340.0286-0.59850.50070.04040.3472-0.3328-0.3398-0.0258-0.37580.2058-0.01510.04250.2276-0.18670.20780.58457.92426.533
32.6618-1.6704-0.06692.09320.28331.04410.29360.02530.6524-0.2887-0.0287-0.4784-0.3220.1151-0.26490.3103-0.07260.17150.0451-0.03660.342510.49759.03611.076
42.8682-0.07630.08452.42050.73490.6174-0.2562-0.74140.01610.36640.2177-0.03140.23290.08240.03850.23960.115-0.00950.31640.03780.072916.47618.85720.019
51.2383-0.7218-0.79790.88720.21631.2295-0.0734-0.25050.2681-0.03460.1774-0.2478-0.0020.1251-0.1040.1187-0.0079-0.01470.201-0.08030.20120.70130.6339.015
60.66450.0989-0.47641.63340.05112.271-0.1456-0.0567-0.01160.00140.1809-0.21780.3330.2294-0.03530.19240.0666-0.02130.1709-0.02610.152822.29514.1744.878
72.7707-0.7476-2.07880.57260.62231.1286-0.3072-0.1549-0.43880.0784-0.02080.23430.00960.22880.3280.10960.01060.02910.1850.02780.2129-4.93529.82216.908
82.88-0.7936-1.20030.68940.56230.6131-0.0535-0.3308-0.15440.0733-0.11620.14870.02940.06790.16970.135-0.02890.02090.2301-0.01840.1106-16.04337.24522.011
92.0321-0.8653-0.86961.4782-0.1641.16330.11950.59930.3191-0.1340.04480.3060.0504-0.2798-0.16430.11590.0092-0.05660.31670.15990.24044.9774.68440.115
103.1617-0.9259-0.90033.21090.24192.19790.50490.8020.9299-0.4831-0.1086-0.4065-0.2903-0.1852-0.39620.23170.11580.14920.23960.28610.342316.78585.88335.454
112.58430.7646-0.63532.606-1.04191.82010.20430.00830.76760.06890.13540.2414-0.1325-0.2682-0.33970.13050.05110.06650.06510.0750.4737.12587.45851.125
122.066-0.2027-0.16891.6319-0.96641.1745-0.15320.6106-0.1249-0.12710.1150.0520.1334-0.07930.03820.1674-0.0871-0.0110.2808-0.05080.11540.69747.40142.918
132.32990.5687-0.35040.5016-0.05990.5879-0.14410.21570.2202-0.00190.14160.1514-0.0417-0.06370.00260.1258-0.0171-0.04170.2110.06860.1731-3.40959.14153.839
141.71580.0628-0.00171.4966-0.13361.0716-0.16640.0184-0.1861-0.05280.15640.16010.1405-0.15880.010.1548-0.0422-0.00470.1570.03680.1992-5.242.68558.023
152.36910.1695-1.14250.0410.32541.1298-0.13950.1078-0.07490.0211-0.0602-0.0690.0384-0.13790.19970.123-0.0321-0.01440.19010.00470.159422.20757.59846.001
161.71480.5845-0.32890.3367-0.23730.2615-0.09670.18850.0474-0.08570.0276-0.07410.028-0.01210.06910.1735-0.03560.01210.1722-0.00570.119733.2364.79440.306
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
1X-RAY DIFFRACTION1AA12 - 4812 - 48
2X-RAY DIFFRACTION1AC1001
3X-RAY DIFFRACTION1AH1101
4X-RAY DIFFRACTION2AA53 - 7953 - 79
5X-RAY DIFFRACTION2AA85 - 9285 - 92
6X-RAY DIFFRACTION3AA110 - 146110 - 146
7X-RAY DIFFRACTION3AD1002
8X-RAY DIFFRACTION4AA157 - 193157 - 193
9X-RAY DIFFRACTION4AE1003
10X-RAY DIFFRACTION4AI1102
11X-RAY DIFFRACTION5AA198 - 234198 - 234
12X-RAY DIFFRACTION5AF10041
13X-RAY DIFFRACTION5AQ - A12011
14X-RAY DIFFRACTION6AA245 - 281245 - 281
15X-RAY DIFFRACTION6AG10051
16X-RAY DIFFRACTION7AA320 - 354320 - 354
17X-RAY DIFFRACTION8AA284 - 319284 - 319
18X-RAY DIFFRACTION8AA355 - 432355 - 432
19X-RAY DIFFRACTION9BB12 - 4812 - 48
20X-RAY DIFFRACTION9BJ10011
21X-RAY DIFFRACTION9BO11011
22X-RAY DIFFRACTION10BB53 - 7953 - 79
23X-RAY DIFFRACTION10BB85 - 9285 - 92
24X-RAY DIFFRACTION11BB110 - 146110 - 146
25X-RAY DIFFRACTION11BK10021
26X-RAY DIFFRACTION12BB157 - 193157 - 193
27X-RAY DIFFRACTION12BL10031
28X-RAY DIFFRACTION12BP11021
29X-RAY DIFFRACTION13BB198 - 234198 - 234
30X-RAY DIFFRACTION13BM10041
31X-RAY DIFFRACTION13BR22011
32X-RAY DIFFRACTION14BB245 - 281245 - 281
33X-RAY DIFFRACTION14BN10051
34X-RAY DIFFRACTION15BB320 - 354320 - 354
35X-RAY DIFFRACTION16BB284 - 319284 - 319
36X-RAY DIFFRACTION16BB355 - 432355 - 432

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