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- PDB-4nhe: The crystal structure of oxidoreductase (Gfo/Idh/MocA family) fro... -

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Basic information

Entry
Database: PDB / ID: 4nhe
TitleThe crystal structure of oxidoreductase (Gfo/Idh/MocA family) from Streptococcus pneumoniae TIGR4 in complex with NADP
ComponentsOxidoreductase, Gfo/Idh/MocA family
KeywordsOXIDOREDUCTASE / structural genomics / PSI-Biology / protein structure initiative / Midwest Center for Structural Genomics / MCSG
Function / homology
Function and homology information


Gfo/Idh/MocA-like oxidoreductase, N-terminal / Oxidoreductase family, NAD-binding Rossmann fold / Dihydrodipicolinate Reductase; domain 2 / Dihydrodipicolinate Reductase; domain 2 / NAD(P)-binding Rossmann-like Domain / NAD(P)-binding domain superfamily / Rossmann fold / 2-Layer Sandwich / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
ACETATE ION / FORMIC ACID / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / Oxidoreductase, Gfo/Idh/MocA family / Oxidoreductase, Gfo/Idh/MocA family
Similarity search - Component
Biological speciesStreptococcus pneumoniae (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.95 Å
AuthorsTan, K. / Hatzos-Skintges, C. / Jedrzejczak, R. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)
CitationJournal: To be Published
Title: The crystal structure of oxidoreductase (Gfo/Idh/MocA family) from Streptococcus pneumoniae TIGR4 in complex with NADP.
Authors: Tan, K. / Hatzos-Skintges, C. / Jedrzejczak, R. / Joachimiak, A.
History
DepositionNov 4, 2013Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 27, 2013Provider: repository / Type: Initial release
Revision 1.1Sep 20, 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: Oxidoreductase, Gfo/Idh/MocA family
B: Oxidoreductase, Gfo/Idh/MocA family
C: Oxidoreductase, Gfo/Idh/MocA family
hetero molecules


Theoretical massNumber of molelcules
Total (without water)113,21423
Polymers110,0503
Non-polymers3,16420
Water11,241624
1
A: Oxidoreductase, Gfo/Idh/MocA family
B: Oxidoreductase, Gfo/Idh/MocA family
hetero molecules


Theoretical massNumber of molelcules
Total (without water)75,26812
Polymers73,3672
Non-polymers1,90110
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6250 Å2
ΔGint-17 kcal/mol
Surface area25340 Å2
MethodPISA
2
C: Oxidoreductase, Gfo/Idh/MocA family
hetero molecules

C: Oxidoreductase, Gfo/Idh/MocA family
hetero molecules


Theoretical massNumber of molelcules
Total (without water)75,89222
Polymers73,3672
Non-polymers2,52620
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_555-x,-y,z1
Buried area7930 Å2
ΔGint-22 kcal/mol
Surface area26040 Å2
MethodPISA
Unit cell
Length a, b, c (Å)97.768, 195.905, 349.301
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number22
Space group name H-MF222
Components on special symmetry positions
IDModelComponents
11C-710-

HOH

Detailsexperimentally unknown. The chains A and B are predicted to form a dimer. The chain C and its symmetry-related molecule (-x,-y,z) are predicted to form a dimer.

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Components

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Protein , 1 types, 3 molecules ABC

#1: Protein Oxidoreductase, Gfo/Idh/MocA family


Mass: 36683.262 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Streptococcus pneumoniae (bacteria) / Strain: TIGR4 / Gene: SP_1482 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)magic / References: UniProt: Q97PV8, UniProt: A0A0H2UR04*PLUS

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Non-polymers , 5 types, 644 molecules

#2: Chemical ChemComp-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE


Mass: 743.405 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C21H28N7O17P3
#3: Chemical
ChemComp-FMT / FORMIC ACID


Mass: 46.025 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: CH2O2
#4: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3H8O3
#5: Chemical ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H3O2
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 624 / 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: 3.8 Å3/Da / Density % sol: 67.63 %
Crystal growTemperature: 289 K / Method: vapor diffusion, hanging drop / pH: 4.6
Details: 0.1M Sodium Acetate:HCl, 3.5M sodium format, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 289K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-BM / Wavelength: 0.9791 Å
DetectorType: ADSC QUANTUM 210r / Detector: CCD / Date: Nov 2, 2012 / Details: mirror
RadiationMonochromator: Si 111 crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9791 Å / Relative weight: 1
ReflectionResolution: 1.95→36.5 Å / Num. all: 117182 / Num. obs: 117182 / % possible obs: 97.2 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -5 / Redundancy: 4.7 % / Rmerge(I) obs: 0.081 / Net I/σ(I): 28
Reflection shellResolution: 1.95→1.98 Å / Redundancy: 3.4 % / Rmerge(I) obs: 0.731 / Mean I/σ(I) obs: 1.52 / Num. unique all: 5848 / % possible all: 98.4

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Processing

Software
NameVersionClassification
SBC-Collectdata collection
MOLREPphasing
PHENIX(phenix.refine: 1.8.2_1309)refinement
HKL-3000data reduction
HKL-3000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY:4IQ0
Resolution: 1.95→36.174 Å / SU ML: 0.19 / σ(F): 1.33 / Phase error: 23 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2067 5837 5.03 %random
Rwork0.1759 ---
obs0.1774 116005 95.62 %-
all-116005 --
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 1.95→36.174 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7650 0 205 624 8479
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0078058
X-RAY DIFFRACTIONf_angle_d1.0510953
X-RAY DIFFRACTIONf_dihedral_angle_d14.4232862
X-RAY DIFFRACTIONf_chiral_restr0.0731210
X-RAY DIFFRACTIONf_plane_restr0.0041397
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.9496-1.97180.2971730.27772999X-RAY DIFFRACTION80
1.9718-1.9950.30792420.26943710X-RAY DIFFRACTION98
1.995-2.01930.27062030.26073702X-RAY DIFFRACTION98
2.0193-2.04490.27062170.25843755X-RAY DIFFRACTION98
2.0449-2.07180.28551950.23713727X-RAY DIFFRACTION98
2.0718-2.10020.25562120.23033699X-RAY DIFFRACTION98
2.1002-2.13020.25921830.22833726X-RAY DIFFRACTION97
2.1302-2.1620.24872140.22163670X-RAY DIFFRACTION97
2.162-2.19570.26151860.21513707X-RAY DIFFRACTION97
2.1957-2.23170.22631780.21743709X-RAY DIFFRACTION96
2.2317-2.27020.25912010.21293636X-RAY DIFFRACTION96
2.2702-2.31150.26881760.21543638X-RAY DIFFRACTION95
2.3115-2.35590.25111910.22473685X-RAY DIFFRACTION96
2.3559-2.4040.28322170.22253599X-RAY DIFFRACTION95
2.404-2.45630.29321870.22143634X-RAY DIFFRACTION95
2.4563-2.51340.27771990.21233608X-RAY DIFFRACTION95
2.5134-2.57620.26761690.20913648X-RAY DIFFRACTION95
2.5762-2.64590.2431850.20753607X-RAY DIFFRACTION94
2.6459-2.72370.24221940.21123612X-RAY DIFFRACTION94
2.7237-2.81160.24861870.20093571X-RAY DIFFRACTION93
2.8116-2.9120.24171870.19553620X-RAY DIFFRACTION95
2.912-3.02860.22741990.19593634X-RAY DIFFRACTION94
3.0286-3.16630.23241870.18953655X-RAY DIFFRACTION95
3.1663-3.33320.21751990.17333751X-RAY DIFFRACTION97
3.3332-3.54180.17961930.15653789X-RAY DIFFRACTION98
3.5418-3.8150.19361800.14463799X-RAY DIFFRACTION98
3.815-4.19840.14531980.12943774X-RAY DIFFRACTION97
4.1984-4.80470.13381890.11913698X-RAY DIFFRACTION95
4.8047-6.04890.1521880.14383910X-RAY DIFFRACTION99
6.0489-36.17980.17852080.16863896X-RAY DIFFRACTION96
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)
14.69230.4646-0.19725.3556-2.18696.8917-0.2092-0.0710.39430.62510.0694-0.7323-0.6221.07180.10250.4563-0.0269-0.20430.5091-0.10170.399122.384874.27270.2679
24.06430.1324-1.0082.4533-1.22937.2786-0.2287-0.95810.36720.81760.1565-0.479-0.50630.06410.04810.65970.051-0.24550.5801-0.09290.480721.829672.791780.2747
31.891-0.23790.19721.86580.08123.0257-0.196-0.41030.45560.38030.0825-0.0618-0.66410.02670.09890.42380.1278-0.09020.3048-0.05410.35678.568175.484163.2841
45.143-1.07-0.15036.17550.99364.2634-0.0792-0.7696-0.09530.7861-0.03940.02240.19360.28740.10450.34990.1243-0.01480.47380.00550.220312.292950.94268.271
52.1031-0.11920.01183.0373-0.56832.2814-0.0777-0.09270.122-0.0053-0.04180.1405-0.1493-0.16930.09610.17550.1074-0.01440.2618-0.04910.20563.933560.815554.6152
62.35330.71451.14933.74892.72447.7045-0.08620.18440.2719-0.18330.0897-0.3444-0.51750.767-0.06120.237-0.0026-0.01470.280.1190.341117.821171.584646.526
72.72870.55530.30894.8663-0.07521.8233-0.2128-0.09580.27690.20380.02360.2453-0.493-0.45320.13820.35280.2075-0.0320.3869-0.0790.3271-0.285370.114460.4173
82.7530.37460.65514.4878-0.55646.1202-0.02250.5541-0.0931-0.54880.2320.07160.1972-0.1111-0.18610.33810.041-0.01720.4422-0.04190.16131.776136.334211.4406
90.67030.58180.37961.03490.62711.51550.03850.1122-0.0401-0.1140.03190.0932-0.047-0.0775-0.08180.21270.1093-0.01330.2764-0.00230.21072.187242.901135.1731
105.25832.3561.80671.19250.88175.339-0.1388-0.7869-0.05440.53850.10570.23250.1939-0.09330.02190.36590.19640.09140.39790.01090.3992-29.030118.398452.6932
115.78630.92821.45720.3471-0.20192.9114-0.1145-0.5379-0.2340.21860.09980.3869-0.2537-0.5840.08590.38870.16830.12980.41350.02210.5233-38.339616.185249.772
125.5307-0.1686-1.15653.93920.45713.282-0.20540.05660.36750.1547-0.05090.4486-0.1953-0.39730.10970.30020.10340.05370.3531-0.0480.4529-34.032321.071941.6325
134.90060.261-1.47272.09220.38613.0235-0.1030.20180.1279-0.04490.10470.20320.0144-0.1960.07330.2590.1283-0.01820.2779-0.02550.3052-23.686820.092334.6409
144.199-1.14970.73441.7925-0.20271.1938-0.1752-0.31830.38120.20920.1417-0.1875-0.1961-0.05340.03010.2710.0991-0.00090.2238-0.05240.2985-6.226517.761447.4978
154.5819-2.02563.54845.1683-0.34857.70530.0502-0.9044-0.6734-0.1270.12651.0834-0.0314-1.0824-0.20110.2320.05990.03810.39720.05320.5947-23.3203-5.472543.6616
162.21910.281-0.34992.25480.04781.1853-0.02330.113-0.0651-0.08460.0570.0921-0.0395-0.11160.00140.26860.117-0.01580.2701-0.02410.3325-10.75135.236537.1711
171.2195-0.21560.23810.96930.19330.6125-0.0795-0.34410.04990.1758-0.001-0.1448-0.0156-0.0210.04330.28570.0997-0.02140.2976-0.01850.37680.28266.321846.1095
189.9510.86280.58182.40290.49293.1814-0.135-0.7991-0.36780.43750.1922-0.3511-0.05690.3053-0.05680.42330.1579-0.06190.3433-0.02340.3712.546210.643557.5038
192.8794-1.260.55412.9194-2.56572.4858-0.2628-0.46520.22360.76080.3821-0.0182-0.5271-0.3339-0.11320.4480.18090.00260.4549-0.15730.347-15.588823.015154.009
201.58250.142-0.30415.69911.34581.2407-0.06070.13190.1022-0.2516-0.04120.3123-0.0971-0.10150.12710.23390.1148-0.0210.27410.00020.2663-13.24914.107533.3047
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 23 )
2X-RAY DIFFRACTION2chain 'A' and (resid 24 through 54 )
3X-RAY DIFFRACTION3chain 'A' and (resid 55 through 148 )
4X-RAY DIFFRACTION4chain 'A' and (resid 149 through 166 )
5X-RAY DIFFRACTION5chain 'A' and (resid 167 through 235 )
6X-RAY DIFFRACTION6chain 'A' and (resid 236 through 292 )
7X-RAY DIFFRACTION7chain 'A' and (resid 293 through 325 )
8X-RAY DIFFRACTION8chain 'B' and (resid 0 through 71 )
9X-RAY DIFFRACTION9chain 'B' and (resid 72 through 325 )
10X-RAY DIFFRACTION10chain 'C' and (resid 0 through 23 )
11X-RAY DIFFRACTION11chain 'C' and (resid 24 through 54 )
12X-RAY DIFFRACTION12chain 'C' and (resid 55 through 71 )
13X-RAY DIFFRACTION13chain 'C' and (resid 72 through 112 )
14X-RAY DIFFRACTION14chain 'C' and (resid 113 through 148 )
15X-RAY DIFFRACTION15chain 'C' and (resid 149 through 166 )
16X-RAY DIFFRACTION16chain 'C' and (resid 167 through 216 )
17X-RAY DIFFRACTION17chain 'C' and (resid 217 through 247 )
18X-RAY DIFFRACTION18chain 'C' and (resid 248 through 267 )
19X-RAY DIFFRACTION19chain 'C' and (resid 268 through 292 )
20X-RAY DIFFRACTION20chain 'C' and (resid 293 through 325 )

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