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- PDB-4mgr: The crystal structure of Bacillus subtilis GabR, an autorepressor... -

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Basic information

Entry
Database: PDB / ID: 4mgr
TitleThe crystal structure of Bacillus subtilis GabR, an autorepressor and PLP- and GABA-dependent transcriptional activator of gabT
ComponentsHTH-type transcriptional regulatory protein GabR
KeywordsTRANSCRIPTION REGULATOR / Winged Helix Turn Helix / type-I aminotransferase / PLP Binding / DNA Binding
Function / homology
Function and homology information


transaminase activity / biosynthetic process / pyridoxal phosphate binding / DNA-binding transcription factor activity / DNA binding
Similarity search - Function
GntR-type HTH domain profile. / helix_turn_helix gluconate operon transcriptional repressor / Transcription regulator HTH, GntR / Bacterial regulatory proteins, gntR family / Aminotransferase, class I/classII / Aminotransferase class I and II / Aspartate Aminotransferase; domain 2 / Type I PLP-dependent aspartate aminotransferase-like (Major domain) / Winged helix-like DNA-binding domain superfamily/Winged helix DNA-binding domain / Pyridoxal phosphate-dependent transferase, major domain ...GntR-type HTH domain profile. / helix_turn_helix gluconate operon transcriptional repressor / Transcription regulator HTH, GntR / Bacterial regulatory proteins, gntR family / Aminotransferase, class I/classII / Aminotransferase class I and II / Aspartate Aminotransferase; domain 2 / Type I PLP-dependent aspartate aminotransferase-like (Major domain) / Winged helix-like DNA-binding domain superfamily/Winged helix DNA-binding domain / Pyridoxal phosphate-dependent transferase, major domain / Pyridoxal phosphate-dependent transferase / Arc Repressor Mutant, subunit A / Winged helix DNA-binding domain superfamily / Winged helix-like DNA-binding domain superfamily / Orthogonal Bundle / 3-Layer(aba) Sandwich / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
ACETATE ION / IMIDAZOLE / HTH-type transcriptional regulatory protein GabR
Similarity search - Component
Biological speciesBacillus subtilis (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.55 Å
AuthorsWu, R. / Edayathumangalam, R. / Garcia, R. / Wang, Y. / Wang, W. / Kreinbring, C.A. / Bach, A. / Liao, J. / Stone, T. / Terwilliger, T. ...Wu, R. / Edayathumangalam, R. / Garcia, R. / Wang, Y. / Wang, W. / Kreinbring, C.A. / Bach, A. / Liao, J. / Stone, T. / Terwilliger, T. / Hoang, Q.Q. / Belitsky, B.R. / Petsko, G.A. / Ringe, D. / Liu, D.
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2013
Title: Crystal structure of Bacillus subtilis GabR, an autorepressor and transcriptional activator of gabT.
Authors: Edayathumangalam, R. / Wu, R. / Garcia, R. / Wang, Y. / Wang, W. / Kreinbring, C.A. / Bach, A. / Liao, J. / Stone, T.A. / Terwilliger, T.C. / Hoang, Q.Q. / Belitsky, B.R. / Petsko, G.A. / Ringe, D. / Liu, D.
History
DepositionAug 28, 2013Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 30, 2013Provider: repository / Type: Initial release
Revision 1.1Feb 5, 2014Group: Database references
Revision 1.2Feb 28, 2024Group: 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_ref_seq_dif / 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_asym_id / _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_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _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_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: HTH-type transcriptional regulatory protein GabR
B: HTH-type transcriptional regulatory protein GabR
C: HTH-type transcriptional regulatory protein GabR
D: HTH-type transcriptional regulatory protein GabR
hetero molecules


Theoretical massNumber of molelcules
Total (without water)225,34521
Polymers224,2764
Non-polymers1,06917
Water8,413467
1
A: HTH-type transcriptional regulatory protein GabR
B: HTH-type transcriptional regulatory protein GabR
hetero molecules


Theoretical massNumber of molelcules
Total (without water)112,70211
Polymers112,1382
Non-polymers5649
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10270 Å2
ΔGint-78 kcal/mol
Surface area40290 Å2
MethodPISA
2
C: HTH-type transcriptional regulatory protein GabR
D: HTH-type transcriptional regulatory protein GabR
hetero molecules


Theoretical massNumber of molelcules
Total (without water)112,64310
Polymers112,1382
Non-polymers5058
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10020 Å2
ΔGint-73 kcal/mol
Surface area41970 Å2
MethodPISA
Unit cell
Length a, b, c (Å)99.930, 101.360, 213.200
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein
HTH-type transcriptional regulatory protein GabR


Mass: 56068.969 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Bacillus subtilis (bacteria) / Gene: gabR, ycnF, BSU03890 / Production host: Escherichia coli (E. coli) / References: UniProt: P94426
#2: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn
#3: Chemical
ChemComp-IMD / IMIDAZOLE / Imidazole


Mass: 69.085 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C3H5N2
#4: Chemical
ChemComp-ACT / ACETATE ION / Acetate


Mass: 59.044 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C2H3O2
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 467 / 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: 2.41 Å3/Da / Density % sol: 48.9 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: 33% PEG400, 200mM calcium acetate and 200mM imidazole, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-BM / Wavelength: 0.9792 Å
DetectorType: ADSC QUANTUM 210r / Detector: CCD / Date: Aug 20, 2010
RadiationMonochromator: Si 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9792 Å / Relative weight: 1
ReflectionResolution: 2.43→49.3 Å / Num. all: 82827 / Num. obs: 80839 / % possible obs: 97.6 % / Observed criterion σ(I): 1 / Redundancy: 5.9 % / Rmerge(I) obs: 0.118 / Net I/σ(I): 10.6

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Processing

Software
NameVersionClassification
HKL-2000data collection
PHASESphasing
PHENIX(phenix.refine: 1.8.2_1309)refinement
MOSFLMdata reduction
SCALAdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.55→49.3 Å / SU ML: 0.28 / σ(F): 1.34 / Phase error: 24.74 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2437 3460 5.07 %random
Rwork0.1942 ---
obs0.1967 68190 95.56 %-
all-71180 --
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 46.8 Å2
Refinement stepCycle: LAST / Resolution: 2.55→49.3 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms15243 0 60 467 15770
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00415593
X-RAY DIFFRACTIONf_angle_d1.12521001
X-RAY DIFFRACTIONf_dihedral_angle_d16.8035996
X-RAY DIFFRACTIONf_chiral_restr0.0842291
X-RAY DIFFRACTIONf_plane_restr0.0042719
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.55-2.58490.33511290.27872406X-RAY DIFFRACTION90
2.5849-2.62190.32371500.24642384X-RAY DIFFRACTION90
2.6219-2.6610.32451260.25912436X-RAY DIFFRACTION91
2.661-2.70260.29971370.24992438X-RAY DIFFRACTION91
2.7026-2.74690.30171220.24112507X-RAY DIFFRACTION93
2.7469-2.79420.31791240.24372459X-RAY DIFFRACTION92
2.7942-2.8450.29861380.23962485X-RAY DIFFRACTION92
2.845-2.89980.35111340.22652470X-RAY DIFFRACTION93
2.8998-2.95890.33751420.23832475X-RAY DIFFRACTION92
2.9589-3.02330.31121360.23172474X-RAY DIFFRACTION92
3.0233-3.09360.26431390.22132537X-RAY DIFFRACTION94
3.0936-3.17090.24791510.22112511X-RAY DIFFRACTION94
3.1709-3.25670.29031410.21642574X-RAY DIFFRACTION96
3.2567-3.35250.23481320.2042612X-RAY DIFFRACTION97
3.3525-3.46060.25681450.20342659X-RAY DIFFRACTION98
3.4606-3.58430.26711320.19662679X-RAY DIFFRACTION99
3.5843-3.72780.23621500.1922690X-RAY DIFFRACTION100
3.7278-3.89740.21741260.18142712X-RAY DIFFRACTION100
3.8974-4.10270.22261540.17352703X-RAY DIFFRACTION100
4.1027-4.35960.18361370.1572725X-RAY DIFFRACTION100
4.3596-4.6960.17971420.15572711X-RAY DIFFRACTION100
4.696-5.16810.2321430.16552736X-RAY DIFFRACTION99
5.1681-5.91490.25271230.1962778X-RAY DIFFRACTION99
5.9149-7.4480.2461420.20442749X-RAY DIFFRACTION99
7.448-49.31530.20481650.16862820X-RAY DIFFRACTION97
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)
12.7707-0.2975-0.30112.8228-0.36022.7124-0.05890.4601-0.8158-0.4013-0.13150.05240.4914-0.02280.15080.3698-0.08410.05640.2906-0.13610.375220.4307-32.2313-10.2007
20.74470.3586-1.01321.17350.73512.350.0620.3093-0.1157-0.3396-0.1522-0.281-0.0130.41270.04670.48260.05310.20510.3230.00080.455723.089413.1491-3.7583
33.1048-1.1568-1.05971.81250.84851.40890.16090.26680.0494-0.1318-0.12990.0255-0.257-0.1692-0.02680.36410.0360.07890.15340.01570.1494.904619.953311.1643
42.2042-1.50590.13022.18130.18222.59250.43640.70830.1191-0.7426-0.46240.0154-0.4855-0.42950.08170.62730.17360.08980.4217-0.00140.19485.605622.2716-6.3933
51.00460.5392-0.46222.9624-1.05764.68330.2781-1.00420.6850.5854-0.488-0.127-0.841.60430.14420.95760.12010.4234-0.1875-0.14190.733512.150947.481512.2631
60.71520.19230.06721.42020.1326-0.31910.57070.09660.4665-0.1318-0.159-0.6874-0.22290.006-0.4350.69930.08690.14710.40170.02170.394722.332411.915617.5546
71.99310.93512.56792.5069-1.17754.0673-1.21452.86683.3045-1.9385-0.8124-1.3181-1.79761.84310.50820.973-0.02960.41150.2708-0.21970.399923.39456.8803-11.4863
81.1927-0.4389-0.53863.25480.4092.5889-0.0029-0.1424-0.1309-0.2007-0.01470.3715-0.0207-0.09420.01210.07810.0055-0.0050.14840.00580.199510.7192-16.23513.2201
93.9793-0.3331-1.04913.40710.20112.22460.4657-0.38640.2589-0.5311-0.2126-0.06-0.30580.1311-0.18860.39980.06820.12350.1372-0.0310.158314.7893-1.7913-4.5823
102.0592-0.79021.42983.6614-0.22622.8256-0.0929-0.61310.24420.33280.174-0.4382-0.27340.2344-0.05370.13390.1139-0.05740.4464-0.09840.224932.1008-16.523717.8458
112.5799-1.17390.5483.995-0.60222.4376-0.2693-0.39260.20590.34570.01110.3145-0.6983-0.59640.19950.25650.13010.09360.2692-0.01210.236322.882434.2359-29.7324
122.8199-0.74170.73020.58610.06610.3546-0.5599-0.1728-0.00790.25920.2846-0.0057-0.15940.2431-0.03790.4578-0.1387-0.02780.3835-0.06750.29827.4668-12.9739-31.2847
132.45960.30810.6192.25540.16731.9656-0.02360.10690.1032-0.40020.08990.0546-0.1547-0.0681-0.05160.1923-0.00020.08810.165-0.0060.077421.8527-16.9914-56.98
142.6147-0.09942.25593.01830.36742.0308-0.14870.0290.2230.10550.29720.0636-0.25820.0568-0.05240.18860.03090.09330.1407-0.02940.176632.1722-9.4433-48.3664
153.6271-0.0696-1.10621.7358-0.45082.4115-0.0921-0.0520.1950.10190.1090.27050.1918-0.5725-0.01490.2181-0.10340.06850.2678-0.03530.23115.3136-22.826-36.5141
162.7026-0.53590.40342.8038-0.41823.7501-0.01470.3498-0.6438-0.5997-0.00490.02160.60660.0629-0.06320.4261-0.0440.00760.1967-0.04940.287126.6627-45.6737-53.3418
171.78591.5817-0.15433.2963-0.0020.80950.11890.4978-0.139-0.64330.1778-0.6351-0.170.376-0.13160.7394-0.11340.19960.5478-0.12470.617332.7807-23.7747-65.287
181.1824-0.73010.59141.76780.49810.539-0.1745-0.3528-0.75690.2787-0.0436-0.49510.51080.13240.27930.4877-0.070.03890.27830.06970.378434.87890.2269-33.9834
191.16121.6904-0.38023.7427-0.27962.4576-0.02110.05570.10450.118-0.10420.3856-0.0067-0.02410.13120.13140.06520.03380.1351-0.02920.182319.2910.6197-42.0472
202.46560.2374-0.33943.59670.82482.6642-0.04470.2916-0.0041-0.2772-0.02540.2616-0.3187-0.22260.03780.12410.0687-0.01210.14510.04270.111522.153521.8358-48.3752
213.2363-0.4973.10233.5194-0.41084.37470.04320.21010.00990.14820.03310.26390.25140.1654-0.0770.2387-0.03550.10130.14090.02920.144921.75463.6981-37.4141
221.79560.2053-1.14612.13840.04673.9896-0.05170.13550.0067-0.0987-0.0268-0.3743-0.11690.31520.0890.1159-0.05870.06720.2125-0.00440.250746.115419.9217-47.2545
236.20162.203-1.13592.63370.55991.4328-0.18980.3042-0.2926-0.15370.0468-0.11930.00620.52880.14430.19990.04060.11680.28350.00620.291248.52519.2359-54.6349
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 2 through 104 )
2X-RAY DIFFRACTION2chain 'A' and (resid 105 through 151 )
3X-RAY DIFFRACTION3chain 'A' and (resid 152 through 320 )
4X-RAY DIFFRACTION4chain 'A' and (resid 321 through 469 )
5X-RAY DIFFRACTION5chain 'B' and (resid 2 through 76 )
6X-RAY DIFFRACTION6chain 'B' and (resid 77 through 123 )
7X-RAY DIFFRACTION7chain 'B' and (resid 124 through 151 )
8X-RAY DIFFRACTION8chain 'B' and (resid 152 through 309 )
9X-RAY DIFFRACTION9chain 'B' and (resid 310 through 358 )
10X-RAY DIFFRACTION10chain 'B' and (resid 359 through 472 )
11X-RAY DIFFRACTION11chain 'C' and (resid 1 through 104 )
12X-RAY DIFFRACTION12chain 'C' and (resid 105 through 140 )
13X-RAY DIFFRACTION13chain 'C' and (resid 141 through 309 )
14X-RAY DIFFRACTION14chain 'C' and (resid 310 through 358 )
15X-RAY DIFFRACTION15chain 'C' and (resid 359 through 475 )
16X-RAY DIFFRACTION16chain 'D' and (resid 1 through 76 )
17X-RAY DIFFRACTION17chain 'D' and (resid 77 through 104 )
18X-RAY DIFFRACTION18chain 'D' and (resid 105 through 151 )
19X-RAY DIFFRACTION19chain 'D' and (resid 152 through 205 )
20X-RAY DIFFRACTION20chain 'D' and (resid 206 through 309 )
21X-RAY DIFFRACTION21chain 'D' and (resid 310 through 358 )
22X-RAY DIFFRACTION22chain 'D' and (resid 359 through 431 )
23X-RAY DIFFRACTION23chain 'D' and (resid 432 through 472 )

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