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- PDB-2c57: H.pylori type II dehydroquinase in complex with FA1 -

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Basic information

Entry
Database: PDB / ID: 2c57
TitleH.pylori type II dehydroquinase in complex with FA1
Components3-DEHYDROQUINATE DEHYDRATASE
KeywordsLYASE / DEHYDROQUINASE / DEHYDROQUINATE / SULPHONAMIDE / 3-DEHYDROQUINASE / SHIKIMATE PATHWAY / AROMATIC AMINO ACID BIOSYNTHESIS
Function / homology
Function and homology information


quinate catabolic process / 3-dehydroquinate dehydratase / 3-dehydroquinate dehydratase activity / chorismate biosynthetic process / aromatic amino acid family biosynthetic process / amino acid biosynthetic process
Similarity search - Function
Dehydroquinase, class II / Dehydroquinase, class II, conserved site / Dehydroquinase class II signature. / Dehydroquinase, class II / Dehydroquinase, class II superfamily / Dehydroquinase class II / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
2,3 -ANHYDRO-QUINIC ACID / 3-dehydroquinate dehydratase
Similarity search - Component
Biological speciesHELICOBACTER PYLORI (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.1 Å
AuthorsRobinson, D.A. / Lapthorn, A.J.
CitationJournal: J.Med.Chem. / Year: 2006
Title: Crystal Structures of Helicobacter Pylori Type II Dehydroquinase Inhibitor Complexes: New Directions for Inhibitor Design.
Authors: Robinson, D.A. / Stewart, K.A. / Price, N.C. / Chalk, P.A. / Coggins, J.R. / Lapthorn, A.J.
History
DepositionOct 26, 2005Deposition site: PDBE / Processing site: PDBE
Revision 1.0Feb 22, 2006Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Advisory / Refinement description / Version format compliance
Revision 1.2May 8, 2019Group: Data collection / Experimental preparation / Other
Category: exptl_crystal_grow / pdbx_database_proc / pdbx_database_status
Item: _exptl_crystal_grow.method / _pdbx_database_status.recvd_author_approval
Revision 1.3Dec 13, 2023Group: Data collection / Database references ...Data collection / Database references / Other / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf

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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
C: 3-DEHYDROQUINATE DEHYDRATASE
D: 3-DEHYDROQUINATE DEHYDRATASE
E: 3-DEHYDROQUINATE DEHYDRATASE
F: 3-DEHYDROQUINATE DEHYDRATASE
G: 3-DEHYDROQUINATE DEHYDRATASE
H: 3-DEHYDROQUINATE DEHYDRATASE
I: 3-DEHYDROQUINATE DEHYDRATASE
J: 3-DEHYDROQUINATE DEHYDRATASE
K: 3-DEHYDROQUINATE DEHYDRATASE
L: 3-DEHYDROQUINATE DEHYDRATASE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)241,59424
Polymers239,50512
Non-polymers2,09012
Water00
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPQS
Unit cell
Length a, b, c (Å)103.863, 103.863, 217.531
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number144
Space group name H-MP31
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11B
21C
31E
41F
51H
61I
71K
81L
12A
22D
32G
42J

NCS domain segments:
Dom-IDComponent-IDEns-IDRefine codeAuth asym-IDAuth seq-ID
1111B1 - 200
2111C1 - 200
3111E1 - 200
4111F1 - 200
5111H1 - 200
6111I1 - 200
7111K1 - 200
8111L1 - 200
1121A-18 - 200
2121D-18 - 200
3121G-18 - 200
4121J-18 - 200

NCS ensembles :
ID
1
2

NCS oper:
IDCodeMatrixVector
1given(0.00779, 0.00496, -0.99996), (-0.99961, -0.02694, -0.00792), (-0.02698, 0.99962, 0.00474)88.50494, 30.85147, 58.6063
2given(-0.00233, -0.99998, -0.00507), (0.02647, -0.00513, 0.99964), (-0.99965, 0.00219, 0.02649)30.48246, -59.01868, 86.67141
3given(1, -0.00066, -0.00087), (-0.00066, -1, -0.00024), (-0.00087, 0.00024, -1)0.11995, 60.00494, 176.90218
4given(0.00936, -0.00508, 0.99994), (-0.99958, 0.02724, 0.00949), (-0.02729, -0.99962, -0.00482)-88.12927, 27.68261, 119.37479
5given(-0.00308, 0.99998, 0.00481), (0.02682, 0.00489, -0.99963), (-0.99964, -0.00295, -0.02684)-30.3249, 117.54192, 91.55891
6given(-1, -0.00111, -6.0E-5), (0.00111, -1, 0.0002), (-6.0E-5, 0.0002, 1)0.0481, 59.95547, -0.00703
7given(-0.00676, -0.00584, -0.99996), (0.99963, 0.02637, -0.00691), (0.02641, -0.99964, 0.00566)88.86494, 29.19655, 118.47969
8given(0.00312, 0.99998, -0.00632), (-0.02546, 0.0064, 0.99966), (0.99967, -0.00296, 0.02548)-29.34498, -59.35654, 86.91813
9given(-1, 0.00081, -0.00149), (0.00081, 1, -0.00046), (0.00149, -0.00046, -1)0.15021, 0.05734, 176.93422
10given(-0.00789, 0.00445, 0.99996), (0.99963, -0.02602, 0.00801), (0.02605, 0.99965, -0.00424)-88.42444, 29.44497, 59.38031
11given(0.00327, -0.99998, 0.00525), (-0.0262, -0.00533, -0.99964), (0.99965, 0.00313, -0.02622)29.61763, 117.87177, 91.31122

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Components

#1: Protein
3-DEHYDROQUINATE DEHYDRATASE / 3-DEHYDROQUINASE / TYPE II DHQASE


Mass: 19958.715 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HELICOBACTER PYLORI (bacteria) / Plasmid: PET-15B / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21 / Variant (production host): PLYSS / References: UniProt: Q48255, 3-dehydroquinate dehydratase
#2: Chemical
ChemComp-FA1 / 2,3 -ANHYDRO-QUINIC ACID


Mass: 174.151 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C7H10O5
Compound detailsCATALYZES A TRANS-DEHYDRATION VIA AN ENOLATE INTERMEDIATE.

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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: 3.37 Å3/Da / Density % sol: 63.19 %
Crystal growMethod: vapor diffusion, sitting drop / pH: 8.8
Details: 10MG/ML PROTEIN AGAINST 30% 1,4 BUTANDIOL, 0.1M SODIUM ACETATE PH 4.5 USING SITTING DROP METHOD

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SRS / Beamline: PX9.5 / Wavelength: 1
DetectorType: MARRESEARCH / Detector: CCD / Date: Apr 5, 2002 / Details: MIRRORS
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.08→46.6 Å / Num. obs: 43781 / % possible obs: 90.4 % / Observed criterion σ(I): 0 / Redundancy: 4.5 % / Biso Wilson estimate: 78 Å2 / Rmerge(I) obs: 0.09 / Net I/σ(I): 10
Reflection shellResolution: 3.1→3.15 Å / Redundancy: 3 % / Rmerge(I) obs: 0.85 / Mean I/σ(I) obs: 1.2 / % possible all: 81.6

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Processing

Software
NameVersionClassification
REFMAC5.2.0005refinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2C4W
Resolution: 3.1→25 Å / Cor.coef. Fo:Fc: 0.923 / Cor.coef. Fo:Fc free: 0.903 / SU B: 45.975 / SU ML: 0.345 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R Free: 0.51 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
RfactorNum. reflection% reflectionSelection details
Rfree0.237 3968 10 %RANDOM
Rwork0.207 ---
obs0.21 35869 83.8 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parametersBiso mean: 61.18 Å2
Baniso -1Baniso -2Baniso -3
1-1.05 Å20.52 Å20 Å2
2--1.05 Å20 Å2
3----1.57 Å2
Refinement stepCycle: LAST / Resolution: 3.1→25 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms14224 0 144 0 14368
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0240.02214584
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg2.0761.95419684
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.73351852
X-RAY DIFFRACTIONr_dihedral_angle_2_deg40.76626.325664
X-RAY DIFFRACTIONr_dihedral_angle_3_deg20.972152484
X-RAY DIFFRACTIONr_dihedral_angle_4_deg8.8441524
X-RAY DIFFRACTIONr_chiral_restr0.1250.22248
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.0210936
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined0.2640.27740
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined0.3380.210022
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1830.2661
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.2340.236
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.5290.24
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it0.3171.59482
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it0.421214728
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it0.61135591
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it0.7864.54956
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-IDDom-IDAuth asym-IDNumberTypeRms dev position (Å)Weight position
11B1165tight positional0.060.05
12C1165tight positional0.060.05
13E1165tight positional0.060.05
14F1165tight positional0.060.05
15H1165tight positional0.060.05
16I1165tight positional0.060.05
17K1165tight positional0.060.05
18L1165tight positional0.060.05
21A1262tight positional0.050.05
22D1262tight positional0.050.05
23G1262tight positional0.050.05
24J1262tight positional0.050.05
11B1165tight thermal0.110.5
12C1165tight thermal0.110.5
13E1165tight thermal0.110.5
14F1165tight thermal0.110.5
15H1165tight thermal0.130.5
16I1165tight thermal0.110.5
17K1165tight thermal0.120.5
18L1165tight thermal0.110.5
21A1262tight thermal0.120.5
22D1262tight thermal0.120.5
23G1262tight thermal0.110.5
24J1262tight thermal0.110.5
LS refinement shellResolution: 3.1→3.18 Å / Total num. of bins used: 20 /
RfactorNum. reflection
Rfree0.368 236
Rwork0.384 2018
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)
14.5454-0.69910.29764.7248-0.63066.72830.45860.47920.2632-1.0605-0.1107-0.3536-0.02130.2844-0.348-0.12830.27790.0595-0.4567-0.1285-0.287210.260223.422256.0674
25.65350.6029-1.43546.07750.12485.78430.02270.222-0.6082-0.09040.09820.03881.26930.0377-0.12090.11380.168-0.2422-0.4713-0.0804-0.3966.481-1.50978.9261
35.33790.39260.84765.66360.35776.1420.24-0.18410.0284-0.17520.2359-1.31780.45821.3414-0.4759-0.44560.22790.01720.0759-0.37380.103831.603420.369782.1131
44.32070.7421-0.37264.3919-0.39446.70850.4001-0.5094-0.30481.0333-0.0333-0.34840.06040.3083-0.3668-0.0498-0.2912-0.0657-0.4513-0.1192-0.295510.274136.5605120.8149
55.6587-0.69791.13945.44930.1646.9480.0396-0.18730.58250.07460.06070.0153-1.32150.0192-0.10030.1037-0.18010.2407-0.5002-0.0823-0.39176.50261.45898.0193
66.0927-0.418-1.24535.6483-0.07256.66490.26790.1283-0.03290.13560.1678-1.4429-0.49971.2666-0.4357-0.451-0.22670.0140.0288-0.38430.138531.605239.598694.8288
74.2907-0.4151-0.37564.30090.12596.38490.37350.4886-0.3022-1.05-0.03580.37590.0569-0.372-0.3377-0.08910.2871-0.0612-0.42820.1051-0.286-10.256336.538456.0593
85.46571.06171.58576.49760.03665.78470.03820.25470.5634-0.03240.0924-0.0265-1.258-0.0567-0.13060.09050.18530.2544-0.46190.085-0.4012-6.482361.485878.9239
95.98550.5863-1.00275.5526-0.32186.21240.2833-0.1634-0.0282-0.02210.1641.2655-0.3757-1.2043-0.4473-0.43040.21230.00120.01440.39350.11-31.603439.597482.1222
104.58120.66130.04745.11390.70617.07940.3978-0.50620.24561.0899-0.0530.337-0.0158-0.2541-0.3448-0.1176-0.2780.0621-0.41980.1108-0.3228-10.274223.4216120.8271
116.1766-0.8585-1.78286.0117-0.20675.86670.0136-0.2896-0.62730.06570.1115-0.04071.2587-0.1246-0.12510.0956-0.1785-0.2676-0.50690.0764-0.3862-6.4836-1.502698.0182
125.8932-0.29360.87395.7566-0.11835.55720.1890.21030.1293-0.00130.22971.41050.4442-1.1663-0.4188-0.4344-0.209-0.02580.06970.36830.1132-31.598320.387794.8338
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A-18 - -8
2X-RAY DIFFRACTION1A-1 - 15
3X-RAY DIFFRACTION1A23 - 158
4X-RAY DIFFRACTION2B1 - 158
5X-RAY DIFFRACTION3C1 - 158
6X-RAY DIFFRACTION4D-18 - -8
7X-RAY DIFFRACTION4D-1 - 15
8X-RAY DIFFRACTION4D23 - 158
9X-RAY DIFFRACTION5E1 - 158
10X-RAY DIFFRACTION6F1 - 158
11X-RAY DIFFRACTION7G-18 - -8
12X-RAY DIFFRACTION7G-1 - 15
13X-RAY DIFFRACTION7G23 - 158
14X-RAY DIFFRACTION8H1 - 158
15X-RAY DIFFRACTION9I1 - 158
16X-RAY DIFFRACTION10J-18 - -8
17X-RAY DIFFRACTION10J-1 - 15
18X-RAY DIFFRACTION10J23 - 158
19X-RAY DIFFRACTION11K1 - 158
20X-RAY DIFFRACTION12L1 - 158

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