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- PDB-4ph6: Structure of 3-Dehydroquinate Dehydratase from Enterococcus faecalis -

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Basic information

Entry
Database: PDB / ID: 4ph6
TitleStructure of 3-Dehydroquinate Dehydratase from Enterococcus faecalis
Components3-dehydroquinate dehydratase
KeywordsLYASE / (beta/alpha)8 barrel
Function / homology
Function and homology information


3,4-dihydroxybenzoate biosynthetic process / 3-dehydroquinate dehydratase / 3-dehydroquinate dehydratase activity / chorismate biosynthetic process / aromatic amino acid family biosynthetic process
Similarity search - Function
3-dehydroquinate dehydratase, active site / Dehydroquinase class I active site. / 3-dehydroquinate dehydratase type I / Type I 3-dehydroquinase / Aldolase class I / Aldolase-type TIM barrel / TIM Barrel / Alpha-Beta Barrel / Alpha Beta
Similarity search - Domain/homology
3-dehydroquinate dehydratase
Similarity search - Component
Biological speciesEnterococcus faecalis (bacteria)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.2 Å
AuthorsXue, B. / Cheung, V.W. / Yew, W.S. / Robinson, R.C.
CitationJournal: Plos One / Year: 2014
Title: Identification of Polyketide Inhibitors Targeting 3-Dehydroquinate Dehydratase in the Shikimate Pathway of Enterococcus faecalis
Authors: Cheung, V.W. / Xue, B. / Hernandez-Valladares, M. / Go, M.K. / Tung, A. / Aguda, A.H. / Robinson, R.C. / Yew, W.S.
History
DepositionMay 5, 2014Deposition site: RCSB / Processing site: PDBJ
Revision 1.0Sep 17, 2014Provider: repository / Type: Initial release
Revision 1.1Nov 8, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description / Source and taxonomy
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / entity_src_gen / pdbx_database_status / pdbx_initial_refinement_model / pdbx_struct_assembly / pdbx_struct_oper_list / refine_hist
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity_src_gen.pdbx_alt_source_flag / _pdbx_database_status.pdb_format_compatible / _pdbx_struct_assembly.oligomeric_details / _pdbx_struct_oper_list.symmetry_operation

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: 3-dehydroquinate dehydratase
B: 3-dehydroquinate dehydratase


Theoretical massNumber of molelcules
Total (without water)56,7892
Polymers56,7892
Non-polymers00
Water5,603311
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1980 Å2
ΔGint-18 kcal/mol
Surface area19360 Å2
MethodPISA
Unit cell
Length a, b, c (Å)42.973, 48.288, 67.429
Angle α, β, γ (deg.)108.070, 92.860, 111.830
Int Tables number1
Space group name H-MP1
Detailsbiological unit is the same as asym.

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Components

#1: Protein 3-dehydroquinate dehydratase / 3-dehydroquinase / Type I DHQase


Mass: 28394.633 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Enterococcus faecalis (bacteria) / Strain: ATCC 700802 / V583 / Gene: aroD, ebsD, EF_1731 / Plasmid: pET-15b, modified / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P36923, 3-dehydroquinate dehydratase
#2: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 311 / 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: 2.14 Å3/Da / Density % sol: 42.41 %
Crystal growTemperature: 298 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: 100 mM HEPES sodium salt, pH 7.5, 30% (w/v) PEG 4000, 0.2 M calcium chloride

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: ROTATING ANODE / Type: BRUKER AXS MICROSTAR / Wavelength: 1.541 Å
DetectorType: Bruker Platinum 135 / Detector: CCD / Date: Jun 6, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.541 Å / Relative weight: 1
ReflectionResolution: 2.2→19.789 Å / Num. all: 21267 / Num. obs: 21267 / % possible obs: 89.23 % / Redundancy: 1.73 % / Biso Wilson estimate: 10.966 Å2 / Rmerge(I) obs: 0.0594 / Net I/σ(I): 9.19
Reflection shellResolution: 2.2→2.3 Å / Redundancy: 1.1 % / Rmerge(I) obs: 0.2072 / Mean I/σ(I) obs: 3.66 / % possible all: 46.2

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
PROTEUM PLUSdata collection
SAINTdata processing
PROTEUM PLUS3.11data scaling
PHASERphasing
PHENIX(phenix.refine: 1.8.4_1496)refinement
PHASERmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3J3S
Resolution: 2.2→19.789 Å / Occupancy max: 1 / Occupancy min: 1 / SU ML: 0.25 / Cross valid method: FREE R-VALUE / σ(F): 1.99 / Phase error: 25.86 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2548 1063 5 %Randon selection
Rwork0.1854 20204 --
obs0.1889 21267 89.23 %-
Solvent computationShrinkage radii: 0.8 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 78.94 Å2 / Biso mean: 16.0833 Å2 / Biso min: 1.44 Å2
Refinement stepCycle: LAST / Resolution: 2.2→19.789 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3746 0 0 311 4057
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0083804
X-RAY DIFFRACTIONf_angle_d1.0425150
X-RAY DIFFRACTIONf_chiral_restr0.04610
X-RAY DIFFRACTIONf_plane_restr0.004660
X-RAY DIFFRACTIONf_dihedral_angle_d13.8621418
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 8

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.2001-2.30010.2415680.18151416148449
2.3001-2.42110.28161090.18271967207670
2.4211-2.57250.26761550.18382786294199
2.5725-2.77070.2691570.187727982955100
2.7707-3.04860.26921480.174528633011100
3.0486-3.48760.22781430.179228112954100
3.4876-4.38610.23051450.16842791293698
4.3861-19.78970.27561380.22022772291098
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)
11.86910.68940.98910.48930.79621.29230.01320.13250.2555-0.1860.12550.0469-0.1144-0.0004-0.05270.1528-0.0342-0.02390.13630.06320.1408-24.443235.2904-37.137
20.75920.47910.07072.1694-0.0520.5228-0.0603-0.1450.0238-0.14260.1053-0.11060.02370.0367-0.01190.1079-0.03440.0998-0.01490.13520.1367-28.352626.7427-26.8894
31.0908-0.9001-0.04843.40611.2711.5094-0.0155-0.1803-0.19550.0865-0.1270.3860.1739-0.09330.08970.075-0.02360.02230.18910.01370.1378-38.481818.0253-29.744
41.2347-0.1231-0.31210.26130.21291.9307-0.0732-0.2421-0.11580.11920.13120.10230.26580.0272-0.03550.0938-0.01410.00540.08410.02090.1016-29.418717.8398-28.8517
52.696-1.39760.16841.43430.02390.7298-0.01660.2094-0.2315-0.32820.13550.05040.1162-0.2013-0.04730.1417-0.0533-0.03520.1462-0.07760.2639-30.27110.5863-38.9467
61.0368-0.2054-0.39041.7064-0.60420.8401-0.06380.1486-0.1604-0.24090.0930.04720.1754-0.17910.01380.0723-0.02440.01740.0843-0.00860.0639-30.943521.8755-35.4419
71.13410.6357-1.25431.387-0.49671.4231-0.1152-0.2153-0.45870.1098-0.0077-0.15770.4760.12380.05160.35870.08120.01580.08460.10220.0983-17.314512.2292-23.4574
82.3330.88680.58121.7589-0.53060.742-0.04580.1332-0.1401-0.19890.0993-0.21460.04720.1985-0.01210.40420.08560.0710.1968-0.07510.3567-14.99765.681-32.5282
92.0647-1.12910.92741.2256-1.20421.1948-0.00080.2547-0.4726-0.16570.0360.19570.38490.0123-0.06030.14970.00530.0420.0742-0.02040.1518-20.879114.0591-40.2165
101.44380.54950.18581.5921-0.20240.9219-0.07250.1006-0.37190.08280.0797-0.35320.26380.2651-0.01860.16160.0423-0.01490.1096-0.03130.1247-11.253818.1797-36.1498
111.45740.44191.11121.4182-0.91922.0945-0.12840.3471-0.1351-0.20440.0795-0.0212-0.01620.14160.02640.06770.01030.03650.1404-0.00880.0856-17.096323.4059-41.6425
121.0547-0.1979-0.95172.85391.96072.9944-0.1524-0.1683-0.35070.57090.171-0.15010.4773-0.0475-0.0550.13990.0419-0.04410.10140.02840.3035-11.395520.4281-18.5001
132.6295-2.9422-0.22433.4221-0.2441.8837-0.1135-0.24830.11430.20470.0233-0.3321-0.07410.29240.05540.07570.0077-0.0090.20450.04970.0872-3.576929.1888-19.1881
141.20260.13990.19431.20210.40710.9472-0.07580.38650.0773-0.16430.0586-0.11960.0020.1772-0.013-0.58530.00890.09720.1665-0.03040.1142-5.798227.5208-30.8949
150.949-0.20760.42821.36540.17181.8538-0.15740.01890.11330.13630.0465-0.2785-0.17180.09980.09810.06490.01550.00260.09420.00930.138-10.768232.0397-20.7501
162.3044-2.04720.92362.1715-2.39822.0004-0.0577-0.1334-0.20360.1980.1040.00810.3566-0.3346-0.06390.0020.039-0.14220.01540.0923-0.1774-15.441831.4512-26.7011
171.21170.53680.37663.0764-1.28682.072-0.0783-0.043-0.03540.22940.05350.4804-0.2003-0.2530.00560.14060.01450.01810.12710.00120.2115-20.148728.2415-12.088
181.55940.2132-0.17080.0275-0.02081.48010.0831-0.25940.1781-0.0288-0.0508-0.0085-0.12430.0081-0.02180.12880.04360.0144-0.04040.00290.0956-20.457434.89-21.4651
190.0542-0.20520.18150.7113-0.650.5850.0223-0.1082-0.04160.1537-0.06980.2640.0359-0.44460.0370.25840.0109-0.00680.37650.01190.1243-31.877232.766-18.6556
202.68790.11140.56321.88840.11212.5971-0.08770.21590.3158-0.0904-0.04080.0818-0.25840.0410.10510.3108-0.0051-0.0630.12050.00380.3368-26.706243.1172-19.0889
211.8068-1.27-0.211.28810.52110.9399-0.0189-0.1834-0.08730.07180.1795-0.0020.29990.0128-0.08690.17270.0320.02960.10910.00370.0893-24.271240.444512.3515
220.8042-0.2966-0.10221.9240.04090.6898-0.1238-0.03910.03960.10270.03620.0296-0.1228-0.15980.050.09130.0327-0.04330.1060.02460.1197-29.650150.97762.4606
231.35450.53160.29032.15381.1070.56010.04940.14990.0213-0.0569-0.12050.1283-0.0551-0.09180.02290.09910.0432-0.04690.15640.01070.1328-38.242256.12544.9239
240.3633-0.1276-0.11390.1085-0.05650.1632-0.1320.08020.0145-0.14690.2165-0.0244-0.12-0.0102-0.05390.0749-0.0248-0.01670.096-0.01470.0751-30.491951.6883.9682
252.06790.39340.40190.4579-0.53751.0549-0.10420.07730.2967-0.1012-0.03430.1573-0.287-0.11820.06970.15-0.02340.00030.160.01440.2525-27.600167.40244.146
260.39010.227-0.350.1294-0.19810.30770.0910.0010.16630.01220.02140.0641-0.1961-0.1359-0.04730.21220.069-0.03180.2545-0.14320.2816-27.338468.853313.3231
271.30180.98160.76722.926-0.01851.11140.0728-0.2465-0.00690.4023-0.20990.2002-0.1087-0.37970.08520.12130.0020.03950.1950.01440.1088-34.168459.278214.187
280.1356-0.21080.14810.3883-0.09750.5371-0.0692-0.0023-0.0063-0.1345-0.00040.044-0.10280.03740.04440.10160.01630.00720.0396-0.00070.0635-26.201954.38397.8857
29-0.00110.0254-0.00561.09620.57410.51740.01760.08270.47040.1260.0323-0.1624-0.26640.18240.01380.233-0.05040.03170.18310.00060.2149-16.418666.15330.7222
302.5625-0.2363-0.08630.9253-0.36481.4429-0.0292-0.24020.46920.19120.0249-0.0413-0.33780.0780.04310.1991-0.0246-0.00530.1065-0.02380.1189-19.799261.268413.9378
310.6841-0.0078-0.07430.6846-0.18521.338-0.1819-0.09350.0694-0.0584-0.1372-0.323-0.17320.20840.14930.0837-0.05560.02050.1510.00730.1312-8.950658.456711.8836
321.3776-0.2161-1.01610.9332-0.30421.5362-0.1276-0.19780.20520.04410.0007-0.0731-0.04030.04920.0850.0742-0.0255-0.00770.1146-0.01040.0955-16.097152.844712.774
332.1941-1.7209-0.88091.71591.39631.7212-0.07840.08360.4088-0.1547-0.0558-0.1737-0.38810.09780.11530.2926-0.0928-0.01350.2267-0.0010.2037-11.008856.3545-9.6858
342.38271.51240.46681.537-0.69841.7915-0.05270.0561-0.0159-0.1664-0.1083-0.29540.19530.1560.06450.11220.0261-0.00420.1414-0.10570.1101-3.362847.0786-6.3813
350.6864-0.0432-0.31930.5110.02930.8196-0.1553-0.2040.20570.0013-0.0735-0.1002-0.19540.24240.14810.02830.0155-0.02260.1189-0.01240.1068-9.02248.55813.8211
361.4074-0.30860.77951.23720.04371.6149-0.04620.1757-0.0302-0.175-0.0983-0.19880.20420.35820.14350.05820.00420.03150.1169-0.00720.1232-10.17241.7668-4.5103
371.1638-1.41551.03222.0894-1.43711.003-0.0935-0.03260.1011-0.0741-0.03750.2846-0.1746-0.49120.06750.28610.0275-0.05010.0964-0.10220.1319-18.635548.4098-10.3148
382.14931.3318-1.44787.66180.6132.9956-0.0370.53570.0647-0.3585-0.05290.2569-0.0412-0.14260.04470.1038-0.0163-0.01950.1923-0.00460.078-21.762742.714-9.0068
390.9436-0.2327-0.43250.96960.5732.01950.21940.2502-0.1568-0.31380.06130.225-0.0907-0.5635-0.05290.21530.00470.04720.1165-0.00010.0439-25.141142.4619-3.6165
400.8336-0.3284-0.44940.85930.70390.615-0.0695-0.0394-0.31850.0208-0.07680.05190.32240.03980.0910.189-0.00840.02560.21680.09720.1794-28.46134.897-5.6284
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1(chain A and resid 3:12)A3 - 12
2X-RAY DIFFRACTION2(chain A and resid 13:26)A13 - 26
3X-RAY DIFFRACTION3(chain A and resid 27:38)A27 - 38
4X-RAY DIFFRACTION4(chain A and resid 39:56)A39 - 56
5X-RAY DIFFRACTION5(chain A and resid 57:67)A57 - 67
6X-RAY DIFFRACTION6(chain A and resid 68:81)A68 - 81
7X-RAY DIFFRACTION7(chain A and resid 82:90)A82 - 90
8X-RAY DIFFRACTION8(chain A and resid 91:96)A91 - 96
9X-RAY DIFFRACTION9(chain A and resid 97:111)A97 - 111
10X-RAY DIFFRACTION10(chain A and resid 112:129)A112 - 129
11X-RAY DIFFRACTION11(chain A and resid 130:140)A130 - 140
12X-RAY DIFFRACTION12(chain A and resid 141:149)A141 - 149
13X-RAY DIFFRACTION13(chain A and resid 150:154)A150 - 154
14X-RAY DIFFRACTION14(chain A and resid 155:165)A155 - 165
15X-RAY DIFFRACTION15(chain A and resid 166:197)A166 - 197
16X-RAY DIFFRACTION16(chain A and resid 198:203)A198 - 203
17X-RAY DIFFRACTION17(chain A and resid 204:211)A204 - 211
18X-RAY DIFFRACTION18(chain A and resid 212:225)A212 - 225
19X-RAY DIFFRACTION19(chain A and resid 226:245)A226 - 245
20X-RAY DIFFRACTION20(chain A and resid 246:251)A246 - 251
21X-RAY DIFFRACTION21(chain B and resid 3:12)B3 - 12
22X-RAY DIFFRACTION22(chain B and resid 13:28)B13 - 28
23X-RAY DIFFRACTION23(chain B and resid 29:38)B29 - 38
24X-RAY DIFFRACTION24(chain B and resid 39:49)B39 - 49
25X-RAY DIFFRACTION25(chain B and resid 50:56)B50 - 56
26X-RAY DIFFRACTION26(chain B and resid 57:61)B57 - 61
27X-RAY DIFFRACTION27(chain B and resid 62:71)B62 - 71
28X-RAY DIFFRACTION28(chain B and resid 72:83)B72 - 83
29X-RAY DIFFRACTION29(chain B and resid 84:94)B84 - 94
30X-RAY DIFFRACTION30(chain B and resid 95:115)B95 - 115
31X-RAY DIFFRACTION31(chain B and resid 116:129)B116 - 129
32X-RAY DIFFRACTION32(chain B and resid 130:143)B130 - 143
33X-RAY DIFFRACTION33(chain B and resid 144:148)B144 - 148
34X-RAY DIFFRACTION34(chain B and resid 149:153)B149 - 153
35X-RAY DIFFRACTION35(chain B and resid 154:174)B154 - 174
36X-RAY DIFFRACTION36(chain B and resid 175:201)B175 - 201
37X-RAY DIFFRACTION37(chain B and resid 202:209)B202 - 209
38X-RAY DIFFRACTION38(chain B and resid 210:215)B210 - 215
39X-RAY DIFFRACTION39(chain B and resid 216:242)B216 - 242
40X-RAY DIFFRACTION40(chain B and resid 243:251)B243 - 251

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