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- PDB-4is9: Crystal Structure of the Escherichia coli LpxC/L-161,240 complex -

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Basic information

Entry
Database: PDB / ID: 4is9
TitleCrystal Structure of the Escherichia coli LpxC/L-161,240 complex
ComponentsUDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase
KeywordsHYDROLASE/HYDROLASE INHIBITOR / LPXC / DEACETYLATION / ANTIBIOTIC / ACYL UDP-GLCNAC / HYDROXAMATE / L-161 / 240 / BAAB SANDWICH / LIPID A BIOSYNTHESIS / HYDROLASE-HYDROLASE INHIBITOR complex
Function / homologylpxc deacetylase, domain 1 / lpxc deacetylase, domain 2 / lpxc deacetylase, domain 1 / Ribosomal Protein S5; domain 2 / 2-Layer Sandwich / Alpha Beta / ISOPROPYL ALCOHOL / Chem-LTF / :
Function and homology information
Biological speciesEscherichia coli (E. coli)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.13 Å
AuthorsLee, C.-J. / Zhou, P.
CitationJournal: Acs Chem.Biol. / Year: 2014
Title: Structural Basis of the Promiscuous Inhibitor Susceptibility of Escherichia coli LpxC.
Authors: Lee, C.J. / Liang, X. / Gopalaswamy, R. / Najeeb, J. / Ark, E.D. / Toone, E.J. / Zhou, P.
History
DepositionJan 16, 2013Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 30, 2013Provider: repository / Type: Initial release
Revision 1.1Feb 12, 2014Group: Database references
Revision 1.2Nov 15, 2017Group: Refinement description / Category: software
Revision 1.3Feb 28, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / 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_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.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_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_asym_id / _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_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: UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase
B: UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)67,9999
Polymers67,1092
Non-polymers8917
Water4,972276
1
A: UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)33,9884
Polymers33,5541
Non-polymers4343
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)34,0115
Polymers33,5541
Non-polymers4574
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)117.440, 117.440, 253.661
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number155
Space group name H-MH32
Components on special symmetry positions
IDModelComponents
11A-608-

HOH

21B-553-

HOH

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Components

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Protein , 1 types, 2 molecules AB

#1: Protein UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase / UDP-3-O-acyl-GlcNAc deacetylase


Mass: 33554.352 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Strain: IHE3034 / ExPEC / Gene: lpxC, ECOK1_0097 / Plasmid: PET21B / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: D5CV28, Hydrolases; Acting on carbon-nitrogen bonds, other than peptide bonds; In linear amides

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Non-polymers , 5 types, 283 molecules

#2: Chemical ChemComp-IPA / ISOPROPYL ALCOHOL / 2-PROPANOL


Mass: 60.095 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O / Comment: alkaloid*YM
#3: Chemical ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#4: Chemical ChemComp-LTF / (4R)-2-(3,4-dimethoxy-5-propylphenyl)-N-hydroxy-4,5-dihydro-1,3-oxazole-4-carboxamide


Mass: 308.330 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C15H20N2O5
#5: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 276 / 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: 2.51 Å3/Da / Density % sol: 50.96 %

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-BM / Wavelength: 1 Å
DetectorType: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Dec 17, 2009
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.13→50 Å / Num. obs: 37998 / % possible obs: 100 % / Redundancy: 13.4 % / Rmerge(I) obs: 0.086 / Net I/σ(I): 9.7
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obsDiffraction-ID% possible all
2.13-2.1713.10.6031100
2.17-2.2113.70.7271100
2.21-2.2511.70.6731100
2.25-2.2911.60.7061100
2.29-2.3413.80.3571100
2.34-2.413.80.2741100
2.4-2.4613.80.2281100
2.46-2.5313.80.1961100
2.53-2.613.90.161100
2.6-2.6813.80.1381100
2.68-2.7813.90.1211100
2.78-2.8913.80.0961100
2.89-3.0213.80.0851100
3.02-3.1813.80.0741100
3.18-3.3813.80.0661100
3.38-3.6412.60.0621100
3.64-4.0113.20.075199.9
4.01-4.5913.70.0741100
4.59-5.7813.60.0621100
5.78-5012.70.057199.5

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
PHENIX1.7.1_743refinement
PDB_EXTRACT3.11data extraction
MAR345data collection
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.13→35.916 Å / Occupancy max: 1 / Occupancy min: 0.4 / SU ML: 0.62 / σ(F): 1.39 / Phase error: 26.23 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2473 1896 4.99 %
Rwork0.2158 --
obs0.2173 37998 99.91 %
Solvent computationShrinkage radii: 0.65 Å / VDW probe radii: 0.8 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 43.86 Å2 / ksol: 0.355 e/Å3
Displacement parameters
Baniso -1Baniso -2Baniso -3
1-0.7947 Å20 Å2-0 Å2
2--0.7947 Å2-0 Å2
3----1.5894 Å2
Refinement stepCycle: LAST / Resolution: 2.13→35.916 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4705 0 55 276 5036
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0074894
X-RAY DIFFRACTIONf_angle_d0.7056637
X-RAY DIFFRACTIONf_dihedral_angle_d12.4041816
X-RAY DIFFRACTIONf_chiral_restr0.041732
X-RAY DIFFRACTIONf_plane_restr0.003865
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.13-2.18230.32131150.27942551X-RAY DIFFRACTION100
2.1823-2.24130.35781420.29562545X-RAY DIFFRACTION100
2.2413-2.30720.39531230.29962589X-RAY DIFFRACTION100
2.3072-2.38170.30961380.25722499X-RAY DIFFRACTION100
2.3817-2.46680.27651450.2492576X-RAY DIFFRACTION100
2.4668-2.56550.30731280.24622557X-RAY DIFFRACTION100
2.5655-2.68220.30181310.25082577X-RAY DIFFRACTION100
2.6822-2.82360.29461480.25472537X-RAY DIFFRACTION100
2.8236-3.00040.28281310.2372581X-RAY DIFFRACTION100
3.0004-3.2320.26181400.23092572X-RAY DIFFRACTION100
3.232-3.55690.22581190.21332603X-RAY DIFFRACTION100
3.5569-4.0710.221550.18952585X-RAY DIFFRACTION100
4.071-5.12670.19411390.1672628X-RAY DIFFRACTION100
5.1267-35.92080.21541420.20032702X-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)
12.41920.06830.57791.46330.63412.2866-0.24551.0575-0.1044-0.25960.3770.0467-0.0103-0.2652-0.09420.4058-0.183-0.02180.6699-0.04080.287523.40858.690814.0392
22.21480.16060.39922.2101-0.31121.5099-0.09950.3320.3825-0.070.12170.2644-0.167-0.071-0.00190.3296-0.104-0.07380.34210.02410.370623.877323.766927.9545
32.3059-0.91270.80853.3279-0.11971.6470.1848-0.34780.10140.11830.02590.0220.43290.2122-0.08410.4351-0.0966-0.05630.28830.02840.265924.29512.125139.2547
42.17330.53511.00892.46040.78432.34460.1565-0.028-0.36310.05770.0533-0.0930.31370.014-0.16610.305-0.0574-0.02450.29310.00790.34924.04813.600932.3444
51.70851.1295-0.60091.0626-0.1830.9857-0.08320.37730.6020.05830.08250.0952-0.3650.0981-0.05390.3585-0.1229-0.12480.44070.18660.566826.87131.685722.4329
62.5314-0.71880.18932.18451.03670.6037-0.213-1.5261-0.24030.57470.17240.29250.61260.078-0.09140.60310.05430.01550.89750.0550.317749.3106-2.492931.0744
70.420.19990.12491.0981-0.31010.1785-0.2925-0.5488-0.62960.63030.2973-0.30390.89530.3613-0.10061.0310.3889-0.10491.18930.20830.665158.4225-12.321531.9558
84.797-0.3866-0.0762.9744-2.44032.0396-0.452-0.1489-1.54860.75980.1247-0.38211.34080.5444-0.06611.13570.42560.1430.79320.11580.931557.8672-17.845226.3308
92.3871-1.4316-0.97822.0530.75872.4348-0.1722-0.5029-0.61340.63990.02190.22150.5360.58450.15830.47410.04770.02080.6057-0.02080.442448.2644-4.632225.3195
102.01950.5039-0.10710.9698-0.83461.0524-0.0257-0.1225-0.4254-0.3098-0.0593-0.1171-0.03290.04850.07820.35820.1361-0.07270.5711-0.23290.48264.87820.220714.3367
112.22111.45450.94452.68330.24471.7519-0.07070.38120.1276-0.4762-0.01510.19940.1028-0.35230.19060.46210.0054-0.09110.6244-0.26510.483753.6302-7.13442.333
120.4051.0839-0.28163.4467-0.21680.92260.2010.23860.2221-0.1231-0.0350.876-0.2392-0.0911-0.00440.23160.08560.02630.609-0.17620.407748.37340.312510.3218
130.4236-0.3948-0.31320.41040.36620.4008-0.57730.1468-0.4679-0.08730.4541-1.04021.09240.0862-0.26450.9479-0.13030.31890.5912-0.36081.273841.958-23.574814.6995
141.44130.25250.05311.3981-0.66622.0299-0.26110.2126-0.6953-0.18520.10720.21290.4159-0.44540.10060.38770.0108-0.01810.6185-0.28510.61150.1342-8.09719.6223
150.8114-0.1183-1.16711.1322-0.34742.9222-0.3123-0.2231-0.6411-0.15050.094-0.03570.72370.760.16040.33670.1818-0.03680.5262-0.18260.595169.855-3.8215.9935
160.27410.2475-1.09620.4019-0.75774.71810.737-0.09490.8589-0.18980.1845-0.0848-0.673-0.15790.3850.35790.1203-0.02240.477-0.27441.057471.32520.753324.5663
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN A AND (RESSEQ 1:118)
2X-RAY DIFFRACTION2CHAIN A AND (RESSEQ 119:148)
3X-RAY DIFFRACTION3CHAIN A AND (RESSEQ 149:167)
4X-RAY DIFFRACTION4CHAIN A AND (RESSEQ 168:264)
5X-RAY DIFFRACTION5CHAIN A AND (RESSEQ 265:300)
6X-RAY DIFFRACTION6CHAIN B AND (RESSEQ 1:36)
7X-RAY DIFFRACTION7CHAIN B AND (RESSEQ 37:59)
8X-RAY DIFFRACTION8CHAIN B AND (RESSEQ 60:77)
9X-RAY DIFFRACTION9CHAIN B AND (RESSEQ 78:118)
10X-RAY DIFFRACTION10CHAIN B AND (RESSEQ 119:148)
11X-RAY DIFFRACTION11CHAIN B AND (RESSEQ 149:171)
12X-RAY DIFFRACTION12CHAIN B AND (RESSEQ 172:191)
13X-RAY DIFFRACTION13CHAIN B AND (RESSEQ 192:218)
14X-RAY DIFFRACTION14CHAIN B AND (RESSEQ 219:264)
15X-RAY DIFFRACTION15CHAIN B AND (RESSEQ 265:285)
16X-RAY DIFFRACTION16CHAIN B AND (RESSEQ 286:299)

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