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- PDB-2vi5: LUMAZINE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS BOUND TO N-6-(r... -

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Basic information

Entry
Database: PDB / ID: 2vi5
TitleLUMAZINE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS BOUND TO N-6-(ribitylamino)pyrimidine-2,4(1H,3H)-dione-5-yl-propionamide
Components6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
KeywordsTRANSFERASE / LUMAZINE SYNTHASE / RIBOFLAVIN BIOSYNTHESIS / MYCOBACTERIUM TUBERCULOSIS
Function / homology
Function and homology information


6,7-dimethyl-8-ribityllumazine synthase / 6,7-dimethyl-8-ribityllumazine synthase activity / riboflavin synthase complex / riboflavin biosynthetic process / cytosol
Similarity search - Function
Lumazine/riboflavin synthase / Lumazine synthase / Lumazine/riboflavin synthase / Lumazine/riboflavin synthase superfamily / 6,7-dimethyl-8-ribityllumazine synthase / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
: / PHOSPHATE ION / Chem-Y19 / 6,7-dimethyl-8-ribityllumazine synthase / 6,7-dimethyl-8-ribityllumazine synthase
Similarity search - Component
Biological speciesMYCOBACTERIUM TUBERCULOSIS (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.3 Å
AuthorsMorgunova, E. / Zhang, Y. / Jin, G. / Illarionov, B. / Bacher, A. / Fischer, M. / Cushman, M. / Ladenstein, R.
CitationJournal: J.Org.Chem. / Year: 2008
Title: A New Series of N-[2,4-Dioxo-6-D-Ribitylamino-1,2, 3,4-Tetrahydropyrimidin-5-Yl]Oxalamic Acid Derivatives as Inhibitors of Lumazine Syntase and Riboflavin Synthase: Design, Synthesis, ...Title: A New Series of N-[2,4-Dioxo-6-D-Ribitylamino-1,2, 3,4-Tetrahydropyrimidin-5-Yl]Oxalamic Acid Derivatives as Inhibitors of Lumazine Syntase and Riboflavin Synthase: Design, Synthesis, Biochemical Evaluation, Crystallography and Mechanistic Implications.
Authors: Zhang, Y. / Illarionov, B. / Morgunova, E. / Bacher, A. / Fischer, M. / Ladenstein, R. / Cushman, M.
History
DepositionNov 27, 2007Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 8, 2008Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Advisory / Version format compliance
Revision 1.2Apr 10, 2019Group: Data collection / Other / Source and taxonomy
Category: entity_src_gen / pdbx_database_proc / pdbx_database_status
Item: _entity_src_gen.pdbx_host_org_cell_line / _entity_src_gen.pdbx_host_org_variant / _pdbx_database_status.recvd_author_approval
Revision 1.3Dec 13, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / 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 / pdbx_struct_conn_angle / struct_conn / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _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.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _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_conn.ptnr2_label_seq_id / _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: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
B: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
C: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
D: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
E: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
F: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
G: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
H: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
I: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
J: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)168,73545
Polymers163,87610
Non-polymers4,85935
Water13,872770
1
A: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
B: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
C: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
D: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
E: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)84,46525
Polymers81,9385
Non-polymers2,52720
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area13650 Å2
ΔGint-82.6 kcal/mol
Surface area34220 Å2
MethodPQS
2
F: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
G: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
H: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
I: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
J: 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)84,27020
Polymers81,9385
Non-polymers2,33215
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area14300 Å2
ΔGint-85.8 kcal/mol
Surface area33840 Å2
MethodPQS
Unit cell
Length a, b, c (Å)77.033, 76.692, 86.254
Angle α, β, γ (deg.)64.32, 64.41, 63.60
Int Tables number1
Space group name H-MP1
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
31C
41D
51E
61F
71G
81H
91I
101J

NCS domain segments:
Dom-IDComponent-IDEns-IDRefine codeAuth asym-IDAuth seq-ID
1112A15 - 164
2112B15 - 164
3112C15 - 164
4112D15 - 164
5112E15 - 164
6112F15 - 164
7112G15 - 164
8112H15 - 164
9112I15 - 164
10112J15 - 164

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Components

#1: Protein
6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE / DMRL SYNTHASE / LUMAZINE SYNTHASE / RIBOFLAVIN SYNTHASE BETA CHAIN


Mass: 16387.559 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) MYCOBACTERIUM TUBERCULOSIS (bacteria) / Plasmid: PNCO-MT-LS / Production host: ESCHERICHIA COLI (E. coli) / Variant (production host): XL1-BLUE
References: UniProt: P66034, UniProt: P9WHE9*PLUS, riboflavin synthase
#2: Chemical
ChemComp-Y19 / 1-deoxy-1-{[(5S)-2,6-dioxo-5-(propanoylamino)-1,2,5,6-tetrahydropyrimidin-4-yl]amino}-D-ribitol


Mass: 332.310 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C12H20N4O7
#3: Chemical
ChemComp-K / POTASSIUM ION


Mass: 39.098 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: K
#4: Chemical
ChemComp-PO4 / PHOSPHATE ION


Mass: 94.971 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: PO4
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 770 / 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: 2.5 Å3/Da / Density % sol: 50 % / Description: NONE
Crystal growpH: 7 / Details: pH 7

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: BM14 / Wavelength: 0.97873
DetectorType: MARRESEARCH / Detector: CCD / Date: May 7, 2007
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97873 Å / Relative weight: 1
ReflectionResolution: 2.3→30 Å / Num. obs: 62709 / % possible obs: 97.7 % / Observed criterion σ(I): 2 / Redundancy: 2.7 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 6.9
Reflection shellResolution: 2.3→2.36 Å / Redundancy: 2.5 % / Rmerge(I) obs: 0.44 / Mean I/σ(I) obs: 1.3 / % possible all: 96.4

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Processing

Software
NameVersionClassification
REFMAC5.2.0019refinement
HKL-2000data reduction
SCALEPACKdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1W19
Resolution: 2.3→30 Å / Cor.coef. Fo:Fc: 0.904 / Cor.coef. Fo:Fc free: 0.881 / SU B: 19.706 / SU ML: 0.27 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.534 / ESU R Free: 0.305 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
RfactorNum. reflection% reflectionSelection details
Rfree0.299 3352 5.1 %RANDOM
Rwork0.26 ---
obs0.262 62709 97.7 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 39.41 Å2
Baniso -1Baniso -2Baniso -3
1--1.02 Å2-0.9 Å21.63 Å2
2--0.33 Å20.9 Å2
3----0.71 Å2
Refinement stepCycle: LAST / Resolution: 2.3→30 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms10701 0 295 770 11766
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0060.02111094
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.0411.99115162
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.0251470
X-RAY DIFFRACTIONr_dihedral_angle_2_deg33.04123.873408
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.961151673
X-RAY DIFFRACTIONr_dihedral_angle_4_deg14.4171590
X-RAY DIFFRACTIONr_chiral_restr0.0710.21916
X-RAY DIFFRACTIONr_gen_planes_refined0.0030.028206
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined0.1870.26395
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined0.290.27562
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1350.2929
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.2350.266
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.1040.213
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it0.1571.57333
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it0.29211737
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it0.34133781
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it0.5834.53425
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

Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION

Dom-IDAuth asym-IDNumberTypeRms dev position (Å)Weight position
1A584tight positional0.020.05
2B584tight positional0.020.05
3C584tight positional0.020.05
4D584tight positional0.020.05
5E584tight positional0.040.05
6F584tight positional0.020.05
7G584tight positional0.020.05
8H584tight positional0.020.05
9I584tight positional0.040.05
10J584tight positional0.040.05
1A471medium positional0.530.5
2B471medium positional0.430.5
3C471medium positional0.420.5
4D471medium positional0.430.5
5E471medium positional0.530.5
6F471medium positional0.420.5
7G471medium positional0.460.5
8H471medium positional0.450.5
9I471medium positional0.460.5
10J471medium positional0.50.5
1A584tight thermal0.020.5
2B584tight thermal0.020.5
3C584tight thermal0.020.5
4D584tight thermal0.020.5
5E584tight thermal0.020.5
6F584tight thermal0.020.5
7G584tight thermal0.010.5
8H584tight thermal0.020.5
9I584tight thermal0.020.5
10J584tight thermal0.020.5
1A471medium thermal0.132
2B471medium thermal0.132
3C471medium thermal0.122
4D471medium thermal0.122
5E471medium thermal0.152
6F471medium thermal0.122
7G471medium thermal0.112
8H471medium thermal0.142
9I471medium thermal0.132
10J471medium thermal0.152
LS refinement shellResolution: 2.3→2.36 Å / Total num. of bins used: 20 /
RfactorNum. reflection
Rfree0.351 228
Rwork0.3 4576
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)
12.6210.09420.62431.90580.60472.501-0.03850.39140.221-0.25470.09730.1288-0.1843-0.0018-0.0587-0.1129-0.0280.0063-0.09910.0838-0.16015.001118.1037-8.2397
22.0588-0.23760.08041.50910.11633.3499-0.06940.4148-0.1002-0.15730.1283-0.09880.23380.0471-0.0589-0.11220.02550.0506-0.0119-0.0756-0.156118.6845-1.511-9.1238
33.62840.35030.30552.03620.02323.6015-0.09510.3512-0.56-0.28960.0134-0.09730.6204-0.03250.08170.1543-0.02650.113-0.1831-0.03620.01577.311-18.68622.8167
42.37090.2992-0.14082.75360.00322.854-0.03260.1526-0.2128-0.12240.020.24560.4338-0.24780.0126-0.074-0.06020.0144-0.19020.0068-0.0756-13.0683-9.949111.1914
52.4490.4094-0.0732.66110.11913.7443-0.0510.22180.103-0.13130.07760.30180.066-0.4638-0.0267-0.2358-0.0139-0.059-0.0940.0402-0.1281-14.902312.79414.4798
61.62520.2301-0.08341.41220.4553.86360.0248-0.2256-0.17440.2894-0.0343-0.0630.2960.24870.00940.01770.016-0.0219-0.15280.1291-0.079111.0444-6.149140.0607
72.36380.45550.49342.48670.3213.652-0.0036-0.4491-0.25620.1822-0.0261-0.35010.35240.52790.0297-0.12680.10070.00250.08210.0745-0.012631.5429-3.81828.0197
82.9171-0.0159-0.37042.0363-0.41262.20750.0721-0.20250.19390.16720.0364-0.2067-0.10730.4468-0.1086-0.2176-0.0196-0.0088-0.037-0.0345-0.088432.756318.353819.8346
93.3726-0.13470.04532.1782-0.11142.25270.0952-0.16910.39980.2497-0.015-0.0002-0.35440.2203-0.0802-0.0772-0.05720.0196-0.1878-0.0259-0.078413.028530.037626.5908
102.59590.14510.59842.07620.86482.24730.0528-0.33980.15880.2921-0.08120.01720.0454-0.09520.0284-0.1215-0.01070.0373-0.0772-0.0226-0.194-0.28714.377239.4021
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A11 - 160
2X-RAY DIFFRACTION1A201
3X-RAY DIFFRACTION1A702
4X-RAY DIFFRACTION2B14 - 160
5X-RAY DIFFRACTION2B201
6X-RAY DIFFRACTION2B702
7X-RAY DIFFRACTION3C15 - 160
8X-RAY DIFFRACTION3C201
9X-RAY DIFFRACTION3C702
10X-RAY DIFFRACTION4D13 - 160
11X-RAY DIFFRACTION4D201
12X-RAY DIFFRACTION4D702
13X-RAY DIFFRACTION5E10 - 160
14X-RAY DIFFRACTION5E201
15X-RAY DIFFRACTION5E702
16X-RAY DIFFRACTION6F14 - 160
17X-RAY DIFFRACTION6F201
18X-RAY DIFFRACTION6F702
19X-RAY DIFFRACTION7G14 - 160
20X-RAY DIFFRACTION7G201
21X-RAY DIFFRACTION7G702
22X-RAY DIFFRACTION8H13 - 160
23X-RAY DIFFRACTION8H201
24X-RAY DIFFRACTION8H702
25X-RAY DIFFRACTION9I11 - 160
26X-RAY DIFFRACTION9I201
27X-RAY DIFFRACTION9I702
28X-RAY DIFFRACTION10J15 - 160
29X-RAY DIFFRACTION10J201
30X-RAY DIFFRACTION10J702

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