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- PDB-2f7a: BenM effector binding domain with its effector, cis,cis-muconate -

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Basic information

Entry
Database: PDB / ID: 2f7a
TitleBenM effector binding domain with its effector, cis,cis-muconate
ComponentsHTH-type transcriptional regulator benM
KeywordsGENE REGULATION / LTTR / lysR-type transcriptional regulator / inducer binding domain / effector binding domain / muconate
Function / homology
Function and homology information


catabolic process / DNA-binding transcription factor activity / DNA binding
Similarity search - Function
LysR, substrate-binding / LysR substrate binding domain / LysR-type HTH domain profile. / Transcription regulator HTH, LysR / Bacterial regulatory helix-turn-helix protein, lysR family / Periplasmic binding protein-like II / D-Maltodextrin-Binding Protein; domain 2 / Winged helix DNA-binding domain superfamily / Winged helix-like DNA-binding domain superfamily / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
ACETATE ION / BENZOIC ACID / (2Z,4Z)-HEXA-2,4-DIENEDIOIC ACID / HTH-type transcriptional regulator BenM
Similarity search - Component
Biological speciesAcinetobacter baylyi (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.9 Å
AuthorsClark, T. / Haddad, S. / Ezezika, O. / Neidle, E. / Momany, C.
Citation
Journal: J.Mol.Biol. / Year: 2007
Title: Distinct Effector-binding Sites Enable Synergistic Transcriptional Activation by BenM, a LysR-type Regulator.
Authors: Ezezika, O.C. / Haddad, S. / Clark, T.J. / Neidle, E.L. / Momany, C.
#1: Journal: Acta Crystallogr.,Sect.D / Year: 2004
Title: Crystallization of the effector-binding domains of BenM and BenM, LysR-type transcriptional regulators from Acinetobacter sp. ADP1.
Authors: Clark, T. / Haddad, S. / Neidle, E. / Momany, C.
History
DepositionNov 30, 2005Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 31, 2006Provider: repository / Type: Initial release
Revision 1.1May 1, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Advisory / Version format compliance
Revision 1.3Oct 18, 2017Group: Refinement description / Category: software
Item: _software.classification / _software.contact_author ..._software.classification / _software.contact_author / _software.contact_author_email / _software.date / _software.language / _software.location / _software.name / _software.type / _software.version
Revision 1.4Aug 23, 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 / database_2 / pdbx_initial_refinement_model / 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 / _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 regulator benM
B: HTH-type transcriptional regulator benM
hetero molecules


Theoretical massNumber of molelcules
Total (without water)53,3447
Polymers52,8032
Non-polymers5415
Water8,665481
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3950 Å2
ΔGint-15 kcal/mol
Surface area20220 Å2
MethodPISA
Unit cell
Length a, b, c (Å)64.741, 65.777, 117.974
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
DetailsThe biological unit (effector binding domain) is the dimer in the asymmetric unit

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Components

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Protein , 1 types, 2 molecules AB

#1: Protein HTH-type transcriptional regulator benM / Ben and cat operon transcriptional regulator


Mass: 26401.447 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Acinetobacter baylyi (bacteria) / Strain: ADP1 / Gene: benM, benR / Plasmid: pET21b / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: O68014

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Non-polymers , 5 types, 486 molecules

#2: Chemical ChemComp-BEZ / BENZOIC ACID


Mass: 122.121 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C7H6O2
#3: Chemical ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H3O2
#4: Chemical ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-CCU / (2Z,4Z)-HEXA-2,4-DIENEDIOIC ACID / CIS,CIS-MUCONIC ACID


Mass: 142.109 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H6O4
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 481 / 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: 2.38 Å3/Da / Density % sol: 48.26 %
Crystal growTemperature: 288 K / Method: microbatch under oil
Details: PEG 4000, ammonium sulfate, sodium acetate, NaCl, tris, glycerol, imidazole, microbatch under oil, temperature 288K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-BM / Wavelength: 1.00727 Å
DetectorType: MARRESEARCH / Detector: CCD
RadiationProtocol: SINGLE WAVELENGTH / Scattering type: x-ray
Radiation wavelengthWavelength: 1.00727 Å / Relative weight: 1
Refln sys abs
Index hIndex kIndex lI I/σ(I)σ(I)
0032.761.51.87
001310.341.76.15
001515.227.47
00177.611.45.34
001915.6727.93
002114.841.88.15
00236.761.35.01
002511.321.67.3
002713.831.78.07
002916.351.89.01
003510.691.47.53
003712.131.58.27
003910.311.47.25
004111.071.57.44
004318.861.810.36
004511.811.58.03
004716.31.79.49
004910.451.47.39
005110.491.47.56
00559.321.36.94
005716.431.610.19
005917.021.710.31
006112.511.48.69
0304.591.53.14
05010.221.95.27
0709.581.66
09012.471.77.25
011013.281.68.36
013011.361.48.04
015011.521.57.91
019014.341.59.84
021014.131.49.81
023013.111.49.1
025014.851.510
027022.221.812.18
031026.941.517.89
033036.431.622.4
035027.131.617.33
3006.291.54.11
5005.61.44.04
70013.481.78.1
9007.921.45.75
110022.122.29.96
130016.521.610.05
150014.091.49.77
170019.451.513.1
190016.211.511.14
210016.661.511.2
230021.471.613.75
250016.771.411.95
270034.361.917.67
310027.221.518.45
330021.661.415.59
ReflectionResolution: 1.5→59.028 Å / Num. all: 54680 / Num. obs: 54680 / % possible obs: 59.1 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 4.46 % / Biso Wilson estimate: 24.51076 Å2 / Rmerge(I) obs: 0.053 / Net I/σ(I): 25.8
Reflection shellResolution: 1.49→1.55 Å / % possible obs: 0 % / Rmerge(I) obs: 0 / Mean I/σ(I) obs: 0.3 / Num. measured obs: 0 / Num. unique all: 53 / % possible all: 0.6

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefmac_5.2.0005refinement
PDB_EXTRACT1.7data extraction
HKL-2000data reduction
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB Entry 2F6P
Resolution: 1.9→59.028 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.924 / WRfactor Rfree: 0.252 / WRfactor Rwork: 0.206 / SU B: 9.3 / SU ML: 0.141 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.199 / ESU R Free: 0.174 / Stereochemistry target values: Engh & Huber / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.2503 1788 4.993 %RANDOM
Rwork0.207 ---
all0.209 35808 --
obs0.209 35808 88.526 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL PLUS MASK
Displacement parametersBiso mean: 30.727 Å2
Baniso -1Baniso -2Baniso -3
1-0.556 Å20 Å20 Å2
2--1.313 Å20 Å2
3----1.869 Å2
Refinement stepCycle: LAST / Resolution: 1.9→59.028 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3517 0 37 481 4035
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0080.0223649
X-RAY DIFFRACTIONr_bond_other_d0.0020.023643
X-RAY DIFFRACTIONr_angle_refined_deg1.0941.9924953
X-RAY DIFFRACTIONr_angle_other_deg0.743.0028291
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.4345443
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.34123.5160
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.18815636
X-RAY DIFFRACTIONr_dihedral_angle_4_deg16.6831525
X-RAY DIFFRACTIONr_chiral_restr0.0610.2563
X-RAY DIFFRACTIONr_gen_planes_refined0.0030.024055
X-RAY DIFFRACTIONr_gen_planes_other0.0010.02824
X-RAY DIFFRACTIONr_nbd_refined0.1810.2759
X-RAY DIFFRACTIONr_nbd_other0.1690.23888
X-RAY DIFFRACTIONr_nbtor_refined0.1690.21737
X-RAY DIFFRACTIONr_nbtor_other0.0790.22226
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1460.2340
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.090.220
X-RAY DIFFRACTIONr_symmetry_vdw_other0.1730.296
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.1360.224
X-RAY DIFFRACTIONr_mcbond_it1.03722885
X-RAY DIFFRACTIONr_mcbond_other0.0972892
X-RAY DIFFRACTIONr_mcangle_it1.47553611
X-RAY DIFFRACTIONr_mcangle_other0.6553025
X-RAY DIFFRACTIONr_scbond_it2.66271610
X-RAY DIFFRACTIONr_scbond_other1.02373258
X-RAY DIFFRACTIONr_scangle_it3.565101340
X-RAY DIFFRACTIONr_scangle_other1.527105266
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRfactor allNum. reflection all% reflection obs (%)
1.9-1.9490.4071150.34224010.345293085.87
1.949-2.0030.3321500.25926970.263286799.302
2.003-2.0610.2641310.21626690.2192800100
2.061-2.1240.2791440.21925570.222270499.889
2.124-2.1940.3861100.30422830.307265090.302
2.194-2.270.388620.2979750.302255540.587
2.27-2.3560.275910.21816360.221246270.146
2.356-2.4520.211130.21422690.2142382100
2.452-2.5610.2941230.20621620.2112285100
2.561-2.6860.2281190.20520680.207218999.909
2.686-2.8310.267920.20319880.2062080100
2.831-3.0020.246900.19618930.1981983100
3.002-3.2090.235890.19317760.1951865100
3.209-3.4650.243910.18316640.186175699.943
3.465-3.7940.222270.1674550.17160030.125
3.794-4.240.27400.169840.164147369.518
4.24-4.8910.18720.14712300.149131099.389
4.891-5.9810.187680.18610500.186112199.732
5.981-8.4150.159420.1988470.19689998.888
8.415-59.0280.277190.2594160.2653880.855
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)
11.9580.7572-0.14871.72920.24891.2895-0.12730.1422-0.0323-0.1320.05720.15140.07280.01980.0701-0.07460.00850.0042-0.06170.00810.017336.92316.761-4.217
238.086-9.711111.22429.50382.31328.50920.07110.3801-0.5455-0.9387-0.10430.04660.0121-0.18620.0331-0.0179-0.01370.0768-0.1353-0.0578-0.03137.0169.346-7.292
31.74710.0111-2.305914.53531.51086.72820.13590.14580.30460.0190.03470.4788-0.553-0.5205-0.1706-0.12230.0685-0.0221-0.09860.02690.013631.20225.835-0.718
47.27532.2957-0.67742.0570.48783.14820.1682-0.20220.46230.166-0.05160.2428-0.1371-0.0814-0.1165-0.09560.012-0.0071-0.0669-0.00350.036629.16624.3056.071
512.7126-0.3052-2.3372.97151.22090.88740.38980.15220.00950.251-0.3930.03230.1246-0.08630.0033-0.1025-0.046-0.01090.04440.0563-0.042934.41620.712.247
66.3047.2527-3.31329.9232-5.4536.12480.3443-0.1727-0.2840.5297-0.3872-0.3026-0.70040.26360.0428-0.0172-0.0537-0.0248-0.0531-0.0096-0.041954.87538.7896.951
70.4870.4046-0.25520.8268-0.0551.51840.0366-0.0992-0.12090.0374-0.0183-0.0325-0.2989-0.0171-0.0183-0.08230.0308-0.0106-0.0670.0021-0.053745.40131.0927.936
80.29320.56610.1991.57720.54971.9312-0.0209-0.0864-0.0199-0.17710.002-0.0446-0.6553-0.27210.01890.1040.13-0.0073-0.042-0.0123-0.101645.67247.345-16.14
916.3802-3.8895.37474.2906-3.745523.31530.50520.51060.0023-1.0854-0.60080.08491.04220.99810.09560.08430.10310.0079-0.1113-0.0093-0.078653.67416.266-20.915
101.2117-1.0379-0.4893.7891-0.34635.15140.0356-0.1308-0.1218-0.36740.11490.35650.1454-0.3034-0.1506-0.1216-0.0402-0.0242-0.05980.0351-0.075542.33225.855-23.427
110.952-1.0701-0.59851.5037-0.48284.817-0.13770.04950.1481-0.22980.3887-0.00060.363-0.8306-0.2509-0.0735-0.0807-0.02850.04120.0237-0.054838.7827.039-27.079
123.6672-4.61473.334811.1043-6.7684.4501-0.3411-0.4596-0.18340.70910.60570.3891-0.3373-0.2283-0.2646-0.06330.06030.01090.06040.0345-0.075541.61428.503-10.331
130.1709-0.00450.14481.6492-0.68441.9996-0.0425-0.1050.0134-0.06380.08420.0058-0.1407-0.0465-0.0416-0.06940.00430.0138-0.04980.0033-0.033548.72233.222-19.194
149.2858-3.4874-1.707811.21163.32089.49180.02570.6420.3362-0.83450.2559-0.6806-2.00940.7598-0.28150.2851-0.11250.1143-0.20950.0622-0.212655.56253.307-19.913
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION / Selection: ALL

IDRefine TLS-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11AA84 - 1124 - 32
22AA113 - 12133 - 41
33AA122 - 13142 - 51
44AA132 - 15152 - 71
55AA152 - 16072 - 80
66AA161 - 17481 - 94
77AA175 - 31195 - 231
88BB90 - 17110 - 91
99BB172 - 17892 - 98
1010BB179 - 20499 - 124
1111BB205 - 224125 - 144
1212BB225 - 235145 - 155
1313BB236 - 276156 - 196
1414BB277 - 302197 - 222

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