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- PDB-5cj3: Crystal structure of the zorbamycin binding protein (ZbmA) from S... -

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Basic information

Entry
Database: PDB / ID: 5cj3
TitleCrystal structure of the zorbamycin binding protein (ZbmA) from Streptomyces flavoviridis with zorbamycin
ComponentsZbm binding protein
KeywordsAntibiotic binding protein/antibiotic / Structural Genomics / PSI-Biology / Midwest Center for Structural Genomics / MCSG / NatPro / zorbamycin binding protein / ENZYME DISCOVERY FOR NATURAL PRODUCT BIOSYNTHESIS / ZORBAMYCIN / Antibiotic binding protein-antibiotic complex
Function / homology
Function and homology information


response to antibiotic
Similarity search - Function
Bleomycin resistance protein / 2,3-Dihydroxybiphenyl 1,2-Dioxygenase, domain 1 / 2,3-Dihydroxybiphenyl 1,2-Dioxygenase; domain 1 / Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase / Roll / Alpha Beta
Similarity search - Domain/homology
Zorbamycin / COPPER (II) ION / Zbm binding protein
Similarity search - Component
Biological speciesStreptomyces flavoviridis (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.6499 Å
AuthorsChang, C. / Bigelow, L. / Clancy, S. / Babnigg, G. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG) / Rudolf, J.D. / Ma, M. / Chang, C.-Y. / Lohman, J.R. ...Chang, C. / Bigelow, L. / Clancy, S. / Babnigg, G. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG) / Rudolf, J.D. / Ma, M. / Chang, C.-Y. / Lohman, J.R. / Yang, D. / Shen, B. / Enzyme Discovery for Natural Product Biosynthesis / Enzyme Discovery for Natural Product Biosynthesis (NatPro)
CitationJournal: Biochemistry / Year: 2015
Title: Crystal Structure of the Zorbamycin-Binding Protein ZbmA, the Primary Self-Resistance Element in Streptomyces flavoviridis ATCC21892.
Authors: Rudolf, J.D. / Bigelow, L. / Chang, C. / Cuff, M.E. / Lohman, J.R. / Chang, C.Y. / Ma, M. / Yang, D. / Clancy, S. / Babnigg, G. / Joachimiak, A. / Phillips, G.N. / Shen, B.
History
DepositionJul 13, 2015Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 22, 2015Provider: repository / Type: Initial release
Revision 1.1Nov 11, 2015Group: Database references
Revision 1.2Nov 25, 2015Group: Database references
Revision 1.3Sep 27, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / database_2 / pdbx_initial_refinement_model / pdbx_struct_oper_list
Item: _citation.journal_id_CSD / _database_2.pdbx_DOI ..._citation.journal_id_CSD / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.symmetry_operation

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Zbm binding protein
B: Zbm binding protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)32,7848
Polymers29,7612
Non-polymers3,0236
Water2,972165
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4500 Å2
ΔGint-77 kcal/mol
Surface area11680 Å2
MethodPISA
Unit cell
Length a, b, c (Å)40.737, 78.989, 79.542
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein Zbm binding protein


Mass: 14880.510 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Streptomyces flavoviridis (bacteria) / Gene: zbmA / Plasmid: pMCSG57 / Production host: Escherichia coli (E. coli) / References: UniProt: B9UIZ4
#2: Chemical ChemComp-52G / Zorbamycin / (2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-{[(1R,2S)-2-[({6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}carbonyl)amino]-3-{[(3R,4S,5S)-6-{[(2S)-1-({2-[(4'R)-4-{[(3E)-3-amino-3-iminopropyl]carbamoyl}-4',5'-dihydro-2,4'-bi-1,3-thiazol-2'-yl]ethyl}amino)-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino}-1,4-dihydroxy-5-methyl-6-oxohexan-3-yl]amino}-1-(1H-imidazol-4-yl)-3-oxopropyl]oxy}-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl carbamate (non-preferred name)


Mass: 1412.508 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Formula: C55H85N19O21S2
#3: Chemical ChemComp-CU / COPPER (II) ION


Mass: 63.546 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cu
#4: Chemical ChemComp-CL / CHLORIDE ION


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


Mass: 18.015 Da / Num. of mol.: 165 / 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: 2.15 Å3/Da / Density % sol: 42.79 %
Crystal growTemperature: 289 K / Method: vapor diffusion, sitting drop / pH: 4.2
Details: 0.1M Sodium Phosphate-citrate pH 4.2, 40% Ethanol 5 % PEG1000

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97918 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 28, 2014
RadiationMonochromator: Si(111) double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 1.6499→50 Å / Num. obs: 29473 / % possible obs: 93 % / Redundancy: 7.9 % / Biso Wilson estimate: 12.66 Å2 / Rmerge(I) obs: 0.057 / Rpim(I) all: 0.021 / Rrim(I) all: 0.061 / Χ2: 0.896 / Net I/av σ(I): 34.653 / Net I/σ(I): 14.1 / Num. measured all: 234170
Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique allCC1/2Rpim(I) allRrim(I) allΧ2% possible all
1.6499-1.665.60.3746030.9310.170.4130.60379.8
1.66-1.685.90.3466520.9540.150.3790.61682
1.68-1.696.10.356760.9390.150.3830.685.2
1.69-1.716.20.3146860.950.1340.3430.62690.1
1.71-1.736.50.3367190.950.1380.3650.74194.4
1.73-1.746.90.2887660.9640.1140.310.66798.6
1.74-1.767.30.2467900.9850.0940.2640.676100
1.76-1.787.60.2427990.9790.0910.2590.655100
1.78-1.88.10.2177650.9850.0790.2310.692100
1.8-1.828.60.1937610.9920.0680.2050.679100
1.82-1.848.80.1778130.9940.0620.1880.688100
1.84-1.868.80.1537690.9930.0540.1630.665100
1.86-1.888.80.2017580.9920.070.2131.017100
1.88-1.97.80.2196640.9930.0780.2331.29983.5
1.9-1.933.80.1153290.9020.0640.1333.76441.4
1.93-1.968.20.2117600.9890.0760.2251.72597.4
1.96-1.988.90.1057610.9970.0370.1110.726100
1.98-2.018.80.0897970.9960.0310.0940.684100
2.01-2.058.80.0817930.9970.0280.0860.676100
2.05-2.086.70.1097790.990.0420.1171.77399.7
2.08-2.118.30.0747780.9970.0260.0790.77799.7
2.11-2.158.80.0627920.9960.0220.0660.638100
2.15-2.198.90.0587800.9970.0210.0620.646100
2.19-2.247.80.0595550.9960.0220.0630.70769.6
2.24-2.295.30.0624370.9840.030.0691.02755.8
2.29-2.348.80.057870.9980.0180.0530.664100
2.34-2.48.80.0478050.9980.0170.050.654100
2.4-2.468.90.0447680.9980.0160.0470.633100
2.46-2.548.80.0448130.9980.0160.0470.704100
2.54-2.628.80.0417750.9980.0140.0430.642100
2.62-2.718.70.0518200.9980.0180.0551.165100
2.71-2.828.80.0417760.9970.0150.0440.812100
2.82-2.958.70.0418130.9970.0140.0430.85100
2.95-3.118.70.0437930.9970.0160.0461.039100
3.11-3.38.60.0468180.9970.0160.0491.283100
3.3-3.558.10.058000.9950.0180.0531.65699.5
3.55-3.915.80.0444360.9970.0180.0481.50553.8
3.91-4.487.70.0377870.9970.0140.041.12194.5
4.48-5.648.10.0378300.9960.0130.0391.08399.2
5.64-507.40.0448700.9970.0160.0471.31195.7

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Processing

Software
NameVersionClassification
SCALEPACKdata scaling
PHENIXrefinement
PDB_EXTRACT3.15data extraction
HKL-3000data reduction
HKL-3000phasing
SBC-Collectdata collection
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4IAG
Resolution: 1.6499→35.522 Å / SU ML: 0.17 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 21.25 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2127 3496 6.82 %
Rwork0.1759 47728 -
obs0.1784 29164 85.85 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 70.29 Å2 / Biso mean: 17.1227 Å2 / Biso min: 4 Å2
Refinement stepCycle: final / Resolution: 1.6499→35.522 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1958 0 392 165 2515
Biso mean--21.68 26.08 -
Num. residues----252
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0132482
X-RAY DIFFRACTIONf_angle_d1.7883425
X-RAY DIFFRACTIONf_chiral_restr0.083402
X-RAY DIFFRACTIONf_plane_restr0.008423
X-RAY DIFFRACTIONf_dihedral_angle_d18.6851462
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 25

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
1.6499-1.67250.2705750.19471107118250
1.6725-1.69640.2018890.18911262135156
1.6964-1.72170.24791130.1851402151564
1.7217-1.74860.20731240.17521630175473
1.7486-1.77730.25871390.17251823196282
1.7773-1.8080.23061370.17941964210189
1.808-1.84080.23071570.18052063222093
1.8408-1.87620.19881640.19352093225795
1.8762-1.91450.31161030.20331462156566
1.9145-1.95620.26541160.25641601171771
1.9562-2.00170.19761630.17532180234399
2.0017-2.05170.20761610.16082217237899
2.0517-2.10720.2231530.18622191234498
2.1072-2.16920.24531660.167122462412100
2.1692-2.23920.24161360.17311770190680
2.2392-2.31920.23711080.21071495160368
2.3192-2.4120.22531730.173922392412100
2.412-2.52180.22381580.171222242382100
2.5218-2.65470.21531570.182522272384100
2.6547-2.82090.23341580.180922162374100
2.8209-3.03860.23241660.19222382404100
3.0386-3.34420.22021590.180222222381100
3.3442-3.82770.19541100.16471582169271
3.8277-4.82050.13731550.13632088224394
4.8205-35.53060.17941560.16572186234298
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)
10.0771-0.0045-0.03750.07740.00510.0271-0.0466-0.00720.02620.11730.0281-0.0078-0.00840.0281-0.02190.06980.00690.04660.09770.0190.066-3.403-5.663827.3329
20.0087-0.00680.00080.0190.00670.0029-0.0482-0.0367-0.0004-0.0623-0.03680.0021-0.0932-0.0337-0.01690.06980.0185-0.01060.05840.00790.0594-2.30613.661310.078
30.00310.0026-0.00280.0022-0.00220.0028-0.00510.01390.02170.01660.005-0.0494-0.0063-0.03170.00040.0897-0.0008-0.02760.1013-0.01450.1199-0.50553.538215.717
40.0058-0.00060.00010.01020.00410.00010.0175-0.0156-0.01230.01820.04770.0308-0.0441-0.0665-00.0608-0.00010.00090.08470.00890.0683-2.4608-0.775917.5714
50.0263-0.02910.06140.033-0.06980.14650.02840.00180.0195-0.01480.0565-0.022-0.01530.03020.01620.0453-0.00320.02650.0752-0.01310.113713.0841-6.279412.7203
60.00040.0032-0.00160.0392-0.01130.00330.0003-0.01320.0031-0.03210.02830.03510.0157-0.03790.02660.0161-0.011300.08710.01020.1017-8.635-12.072513.5462
70.0125-0.01210.01290.0137-0.00910.01310.0249-0.0102-0.0056-0.17650.00930.03950.05230.01550.00010.10020.01670.00010.1141-0.00490.0729-5.3664-9.23280.0524
80.0076-0.0096-0.00320.00920.0030.00130.01930.0033-0.0035-0.00360.0346-0.01520.04580.02590.00140.150.0168-0.00190.0892-0.01250.0736-3.8422-16.22724.562
90.0041-0.00130.00950.003-0.00060.02240.05280.0305-0.0040.01420.04070.04550.0799-0.03720.01770.0489-0.0153-0.00280.05760.00580.0695-4.8724-13.42119.4114
100.01180.0053-0.00830.01920.01530.02210.0070.0209-0.01610.00940.00790.01380.0698-0.0437-0.0040.02730.007-0.02040.08320.0090.0953-3.7271-11.587618.2459
110.00660.0033-0.00540.01030.00630.01150.0242-0.03830.00550.05520.0503-0.0070.097-0.0770.00960.1254-0.00230.00260.06180.01730.072.2756-20.397930.1773
120.00650.0011-0.00350.00520.00030.00410.0185-0.03550.0014-0.02690.01390.00550.0163-0.02920.00350.1254-0.00650.0340.09030.01160.08210.8298-20.104624.198
130.01020.0066-0.00970.011100.0130.0392-0.0015-0.00670.02380.04380.05590.0239-0.02770.00340.07550.0130.01760.07560.02060.0883-1.4279-15.522923.7661
140.0058-0.00150.00370.01480.00170.0030.00450.02620.0106-0.00210.0052-0.01860.00930.01560.00490.01350.0137-0.00820.1061-0.03110.138814.7542-11.621719.7665
150.05070.1027-0.06930.1918-0.12290.1181-0.0217-0.0710.04890.21830.0973-0.025-0.0452-0.04190.09760.14570.0434-0.00620.1103-0.01510.06471.9913-6.265436.4433
160.06590.0163-0.03040.10880.05760.057-0.00830.0086-0.02970.07920.0494-0.0506-0.1071-0.0450.06160.08240.09450.01-0.0259-0.08110.03151.8621-1.307532.4943
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid -2 through 15 )A0
2X-RAY DIFFRACTION2chain 'A' and (resid 16 through 35 )A0
3X-RAY DIFFRACTION3chain 'A' and (resid 36 through 43 )A0
4X-RAY DIFFRACTION4chain 'A' and (resid 44 through 52 )A0
5X-RAY DIFFRACTION5chain 'A' and (resid 53 through 61 )A0
6X-RAY DIFFRACTION6chain 'A' and (resid 62 through 70 )A0
7X-RAY DIFFRACTION7chain 'A' and (resid 71 through 90 )A0
8X-RAY DIFFRACTION8chain 'A' and (resid 91 through 102 )A0
9X-RAY DIFFRACTION9chain 'A' and (resid 103 through 123 )A0
10X-RAY DIFFRACTION10chain 'B' and (resid 1 through 15 )B0
11X-RAY DIFFRACTION11chain 'B' and (resid 16 through 35 )B0
12X-RAY DIFFRACTION12chain 'B' and (resid 36 through 43 )B0
13X-RAY DIFFRACTION13chain 'B' and (resid 44 through 52 )B0
14X-RAY DIFFRACTION14chain 'B' and (resid 53 through 61 )B0
15X-RAY DIFFRACTION15chain 'B' and (resid 62 through 89 )B0
16X-RAY DIFFRACTION16chain 'B' and (resid 90 through 126 )B0

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