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- PDB-5trt: Crystal Structure of enoyl-(acyl carrier protein) reductase from ... -

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Basic information

Entry
Database: PDB / ID: 5trt
TitleCrystal Structure of enoyl-(acyl carrier protein) reductase from Burkholderia pseudomallei 1710b bound to NAD
ComponentsEnoyl-[acyl-carrier-protein] reductase [NADH]
KeywordsOXIDOREDUCTASE / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease / SSGCID / Enoyl [acyl Carrier Protein] Reductase (nadh) Activity Oxidoreductase Activity
Function / homology
Function and homology information


enoyl-[acyl-carrier-protein] reductase (NADH) / enoyl-[acyl-carrier-protein] reductase (NADH) activity / fatty acid biosynthetic process / nucleotide binding
Similarity search - Function
Enoyl-[acyl-carrier-protein] reductase (NADH) / Enoyl-(Acyl carrier protein) reductase / Short-chain dehydrogenase/reductase SDR / NAD(P)-binding Rossmann-like Domain / NAD(P)-binding domain superfamily / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
NICOTINAMIDE-ADENINE-DINUCLEOTIDE / Enoyl-[acyl-carrier-protein] reductase [NADH]
Similarity search - Component
Biological speciesBurkholderia pseudomallei (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.85 Å
AuthorsSeattle Structural Genomics Center for Infectious Disease (SSGCID)
CitationJournal: To Be Published
Title: Crystal Structure of enoyl-(acyl carrier protein) reductase from Burkholderia pseudomallei 1710b bound to NAD
Authors: SSGCID / Delker, S.L. / Horanyi, P.S. / Lorimer, D. / Edwards, T.E.
History
DepositionOct 27, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 16, 2016Provider: repository / Type: Initial release
Revision 1.1Oct 4, 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_prerelease_seq / pdbx_struct_oper_list
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.SG_entry / _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: Enoyl-[acyl-carrier-protein] reductase [NADH]
B: Enoyl-[acyl-carrier-protein] reductase [NADH]
C: Enoyl-[acyl-carrier-protein] reductase [NADH]
D: Enoyl-[acyl-carrier-protein] reductase [NADH]
hetero molecules


Theoretical massNumber of molelcules
Total (without water)118,53217
Polymers115,3194
Non-polymers3,21213
Water16,970942
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area20370 Å2
ΔGint-107 kcal/mol
Surface area32040 Å2
Unit cell
Length a, b, c (Å)63.490, 119.350, 135.900
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein
Enoyl-[acyl-carrier-protein] reductase [NADH] / BupsA.00010.b.B1


Mass: 28829.838 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Burkholderia pseudomallei (strain 1710b) (bacteria)
Strain: 1710b / Gene: fabI, BURPS1710b_2636 / Production host: Escherichia coli (E. coli)
References: UniProt: Q3JQY0, enoyl-[acyl-carrier-protein] reductase (NADH)
#2: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C2H6O2
#3: Chemical
ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE


Mass: 663.425 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C21H27N7O14P2 / Comment: NAD*YM
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 942 / 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: 2.23 Å3/Da / Density % sol: 44.9 %
Crystal growTemperature: 290 K / Method: vapor diffusion, sitting drop
Details: MCSG-1 d7 274321d7: 0.1 M sodium citrate/citric acid, pH 6.5, 40% PEG300, 4 mM NAD, 4 mM NADP, pH 6.5, cryoprotectant: 20% ethylene glycol, BupsA.00010.b.B1.PS00034 at 18.8 mg/mL, puck bsa9-6

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-G / Wavelength: 0.97872 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jul 5, 2016
RadiationMonochromator: diamond(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97872 Å / Relative weight: 1
ReflectionResolution: 1.85→44.38 Å / Num. obs: 88784 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 6.08 % / Biso Wilson estimate: 18.82 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.078 / Net I/σ(I): 17.22
Reflection shell
Resolution (Å)Rmerge(I) obsMean I/σ(I) obsCC1/2Diffraction-ID% possible all
1.85-1.90.5213.350.8941100
1.9-1.950.4274.240.9211100
1.95-2.010.3435.260.946199.9
2.01-2.070.2916.30.9561100
2.07-2.140.2247.970.9771100
2.14-2.210.1849.830.9811100
2.21-2.290.15511.430.9861100
2.29-2.390.13612.910.9891100
2.39-2.490.11814.60.9911100
2.49-2.620.09617.320.9941100
2.62-2.760.08220.10.995199.9
2.76-2.930.07122.670.996199.9
2.93-3.130.05926.450.997199.9
3.13-3.380.0531.430.998199.9
3.38-3.70.04335.630.998199.8
3.7-4.140.03739.40.999199.9
4.14-4.780.03242.510.9991100
4.78-5.850.03141.750.9991100
5.85-8.270.0341.640.999199.9
8.27-44.380.02643.980.999197.4

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Processing

Software
NameVersionClassification
PHENIX(1.11rc3_2553: ???)refinement
XSCALEdata scaling
PDB_EXTRACT3.2data extraction
XDSdata reduction
MoRDaphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 3EK2
Resolution: 1.85→38.181 Å / SU ML: 0.18 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 16.4 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.1763 2106 2.37 %
Rwork0.145 --
obs0.1457 88760 99.9 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 1.85→38.181 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7482 0 212 942 8636
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0067909
X-RAY DIFFRACTIONf_angle_d0.77810754
X-RAY DIFFRACTIONf_dihedral_angle_d8.8844731
X-RAY DIFFRACTIONf_chiral_restr0.0511248
X-RAY DIFFRACTIONf_plane_restr0.0051462
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.85-1.8930.26291350.19175697X-RAY DIFFRACTION100
1.893-1.94030.23511380.18525733X-RAY DIFFRACTION100
1.9403-1.99280.22051440.18045710X-RAY DIFFRACTION100
1.9928-2.05140.20251490.16525721X-RAY DIFFRACTION100
2.0514-2.11760.20631560.15925686X-RAY DIFFRACTION100
2.1176-2.19330.19261430.15095718X-RAY DIFFRACTION100
2.1933-2.28110.17141360.15015739X-RAY DIFFRACTION100
2.2811-2.38490.2061180.15315768X-RAY DIFFRACTION100
2.3849-2.51060.18191310.15585750X-RAY DIFFRACTION100
2.5106-2.66790.18671710.14585742X-RAY DIFFRACTION100
2.6679-2.87380.18141360.14615777X-RAY DIFFRACTION100
2.8738-3.16290.16721270.14335818X-RAY DIFFRACTION100
3.1629-3.62030.181430.13085816X-RAY DIFFRACTION100
3.6203-4.560.13151310.11825893X-RAY DIFFRACTION100
4.56-38.18910.1451480.13956086X-RAY DIFFRACTION99
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)
13.40191.90770.40431.625-0.63374.40970.06210.019-0.18010.1210.16020.23450.4677-0.1681-0.18560.1915-0.0071-0.03550.08950.04760.2008-13.6557-48.8814-13.0343
22.01020.3129-0.19746.16523.21733.53240.1134-0.2819-0.17830.42580.0150.35370.4029-0.249-0.09610.1963-0.0069-0.02110.17980.09820.205-13.0097-49.5469-2.3168
32.6221-0.14851.24450.5150.76542.42540.0358-0.0826-0.06460.1271-0.0184-0.05320.1850.0358-0.00870.18940.0244-0.00050.14390.04470.0963-2.7638-42.7282-1.1169
41.8486-2.5959-0.40184.5590.52620.2818-0.0577-0.0794-0.15310.20050.08890.23380.0555-0.0249-0.03030.14780.02020.00930.14440.01540.0869-14.5511-30.9171-6.0458
51.0576-0.64050.12951.030.00260.84940.0178-0.0237-0.10420.03980.01750.04940.03750.0371-0.03110.106-0.0079-0.00290.10540.01640.0958-9.8233-29.4437-12.4642
60.27290.31970.66571.71480.0711.9839-0.286-0.4688-0.42940.38010.15870.37730.2307-0.18820.1290.2060.0180.06980.13930.06680.1798-17.3452-37.2225-15.5764
75.3671-2.4444-4.3911.45511.23997.0783-0.1691-0.4251-0.01620.3103-0.21630.0650.4166-0.32070.36840.2067-0.05240.00330.27030.03010.3299-34.5084-31.5263-16.0879
83.1836-1.35150.2832.0712-0.39541.4438-0.0431-0.0764-0.30120.10810.11860.2680.1353-0.1201-0.06980.1377-0.0248-0.01160.09430.01020.1169-20.2596-38.0368-23.867
92.00010.568722.00011.99992.00016.2553-11.096613.5792-0.79471.0658-2.1809-18.22617.9562-7.30520.97190.01290.18840.7674-0.28020.8735-40.2794-25.1436-28.7902
102.38280.6183-0.30832.72750.51493.4679-0.0563-0.15340.20110.19-0.0568-0.2028-0.51170.38390.1090.2861-0.0767-0.04240.1460.01290.1556-6.80366.3898-14.3152
110.6027-0.29050.24511.1596-0.06060.9635-0.0335-0.06680.06520.11090.0263-0.1027-0.17020.0628-0.00480.1443-0.0172-0.00590.11720.00310.0903-10.1735-9.4216-10.2729
121.5826-0.122-1.02661.5710.47612.4682-0.0903-0.01820.0543-0.00280.0746-0.2114-0.04190.27440.0070.1237-0.0128-0.02020.13840.03330.1059-7.7921-8.1643-27.7885
13222.0001222-0.860810.46862.4181-3.30544.78193.93821.6421-12.7907-3.9160.706-0.19820.23410.80020.30350.64734.0514-20.7877-43.1116
141.4854-0.3291.21432.21650.02791.81760.25670.3537-0.3531-0.16260.0007-0.09780.45190.2733-0.21290.27840.0405-0.04090.2295-0.12290.294-17.822-50.0912-47.6616
151.04250.42210.03721.6465-0.17891.1810.02560.1069-0.1686-0.1082-0.0131-0.07540.06730.0128-0.00390.11210.011-0.01860.1122-0.03060.1199-19.2972-32.5495-44.9867
162.52330.46850.66912.23480.20371.4994-0.00080.276-0.0659-0.20970.0379-0.17740.1340.2517-0.02650.15880.0255-0.00250.1442-0.00450.0987-7.8784-36.5454-34.1608
174.3170.10820.89514.92441.39045.4969-0.1064-0.11080.1176-0.0077-0.05940.2023-0.3911-0.10860.11120.18240.0146-0.02680.07870.02790.0957-25.2393.2231-41.2985
181.4423-1.3551-0.19514.84511.05712.73690.08870.1799-0.0049-0.3625-0.20850.535-0.3707-0.33050.12450.19360.0132-0.02590.18860.02120.1625-28.99872.3723-51.9985
190.46450.21750.01191.7467-0.61580.91640.0030.110.0103-0.1060.02280.1274-0.0286-0.0298-0.02810.1136-0.0014-0.00460.1298-0.00460.0881-21.8808-13.7757-46.8922
203.71390.4351-0.85672.749-0.30612.1062-0.32570.45160.3887-0.1420.35160.460.2245-0.3776-0.01860.1556-0.0365-0.03810.14630.04370.119-24.2867-9.731-37.243
214.9461.71170.37045.5076-3.27863.93160.10240.0255-0.03650.09610.10590.411-0.1293-0.4549-0.19530.10960.03770.02530.153-0.01070.1683-35.1139-12.0751-24.476
222.40940.3801-0.40522.1099-0.09451.72090.0155-0.03210.0876-0.0227-0.04770.0996-0.21030.00270.02640.1126-0.0009-0.0230.0959-0.0130.0581-21.6146-7.5068-30.3543
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 30 )A1 - 30
2X-RAY DIFFRACTION2chain 'A' and (resid 31 through 55 )A31 - 55
3X-RAY DIFFRACTION3chain 'A' and (resid 56 through 80 )A56 - 80
4X-RAY DIFFRACTION4chain 'A' and (resid 81 through 109 )A81 - 109
5X-RAY DIFFRACTION5chain 'A' and (resid 110 through 178 )A110 - 178
6X-RAY DIFFRACTION6chain 'A' and (resid 179 through 200 )A179 - 200
7X-RAY DIFFRACTION7chain 'A' and (resid 201 through 213 )A201 - 213
8X-RAY DIFFRACTION8chain 'A' and (resid 214 through 258 )A214 - 258
9X-RAY DIFFRACTION9chain 'A' and (resid 259 through 259 )A259
10X-RAY DIFFRACTION10chain 'B' and (resid 1 through 54 )B1 - 54
11X-RAY DIFFRACTION11chain 'B' and (resid 55 through 178 )B55 - 178
12X-RAY DIFFRACTION12chain 'B' and (resid 179 through 258 )B179 - 258
13X-RAY DIFFRACTION13chain 'B' and (resid 259 through 259 )B259
14X-RAY DIFFRACTION14chain 'C' and (resid 1 through 80 )C1 - 80
15X-RAY DIFFRACTION15chain 'C' and (resid 81 through 178 )C81 - 178
16X-RAY DIFFRACTION16chain 'C' and (resid 179 through 258 )C179 - 258
17X-RAY DIFFRACTION17chain 'D' and (resid 1 through 30 )D1 - 30
18X-RAY DIFFRACTION18chain 'D' and (resid 31 through 67 )D31 - 67
19X-RAY DIFFRACTION19chain 'D' and (resid 68 through 178 )D68 - 178
20X-RAY DIFFRACTION20chain 'D' and (resid 179 through 203 )D179 - 203
21X-RAY DIFFRACTION21chain 'D' and (resid 204 through 221 )D204 - 221
22X-RAY DIFFRACTION22chain 'D' and (resid 222 through 258 )D222 - 258

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