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- PDB-2iir: Acetate kinase from a hypothermophile Thermotoga maritima -

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Basic information

Entry
Database: PDB / ID: 2iir
TitleAcetate kinase from a hypothermophile Thermotoga maritima
ComponentsAcetate kinase
KeywordsTRANSFERASE / acetate kinase / thermotoga maritima
Function / homology
Function and homology information


acetate kinase / organic acid metabolic process / acetate kinase activity / acetyl-CoA biosynthetic process / magnesium ion binding / ATP binding / cytoplasm
Similarity search - Function
Acetate and butyrate kinases family signature 2. / Acetate/propionate kinase / Aliphatic acid kinase, short-chain, conserved site / Acetate and butyrate kinases family signature 1. / Aliphatic acid kinase, short-chain / Acetokinase family / ATPase, nucleotide binding domain / ATPase, nucleotide binding domain / Nucleotidyltransferase; domain 5 / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
Biological speciesThermotoga maritima (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.3 Å
AuthorsMukhopadhyay, S. / Hasson, M.S. / Sanders, D.A.
CitationJournal: To be Published
Title: Acetate kinase from a hypothermophile Thermotoga maritima
Authors: Mukhopadhyay, S. / Hasson, M.S. / Sanders, D.A.
History
DepositionSep 28, 2006Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 11, 2007Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Advisory / Derived calculations / Version format compliance
Revision 1.2Oct 18, 2017Group: Refinement description / Category: software
Revision 1.3Feb 21, 2024Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.end_auth_comp_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Acetate kinase
B: Acetate kinase
C: Acetate kinase
D: Acetate kinase
E: Acetate kinase
F: Acetate kinase
G: Acetate kinase
H: Acetate kinase
I: Acetate kinase
J: Acetate kinase


Theoretical massNumber of molelcules
Total (without water)448,67810
Polymers448,67810
Non-polymers00
Water90150
1
A: Acetate kinase
B: Acetate kinase


Theoretical massNumber of molelcules
Total (without water)89,7362
Polymers89,7362
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6200 Å2
ΔGint-54 kcal/mol
Surface area32720 Å2
MethodPISA, PQS
2
C: Acetate kinase
D: Acetate kinase


Theoretical massNumber of molelcules
Total (without water)89,7362
Polymers89,7362
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6270 Å2
ΔGint-55 kcal/mol
Surface area32550 Å2
MethodPISA, PQS
3
E: Acetate kinase
F: Acetate kinase


Theoretical massNumber of molelcules
Total (without water)89,7362
Polymers89,7362
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6280 Å2
ΔGint-55 kcal/mol
Surface area32660 Å2
MethodPISA, PQS
4
G: Acetate kinase
H: Acetate kinase


Theoretical massNumber of molelcules
Total (without water)89,7362
Polymers89,7362
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6360 Å2
ΔGint-56 kcal/mol
Surface area32540 Å2
MethodPISA, PQS
5
I: Acetate kinase
J: Acetate kinase


Theoretical massNumber of molelcules
Total (without water)89,7362
Polymers89,7362
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6350 Å2
ΔGint-55 kcal/mol
Surface area32600 Å2
MethodPISA, PQS
Unit cell
Length a, b, c (Å)105.434, 300.333, 334.898
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number20
Space group name H-MC2221
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
31C
41D
51E
61F
71G
81H
91I
101J
111A
121B
131C
141D
151E
161F
171G
181H
191I
201J
211A
221B
231C
241D
251E
261F
271G
281H
291I
301J

NCS domain segments:

Ens-ID: 1 / Refine code: 1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11METMETGLYGLYAA1 - 1801 - 180
21METMETGLYGLYBB1 - 1801 - 180
31METMETGLYGLYCC1 - 1801 - 180
41METMETGLYGLYDD1 - 1801 - 180
51METMETGLYGLYEE1 - 1801 - 180
61METMETGLYGLYFF1 - 1801 - 180
71METMETGLYGLYGG1 - 1801 - 180
81METMETGLYGLYHH1 - 1801 - 180
91METMETGLYGLYII1 - 1801 - 180
101METMETGLYGLYJJ1 - 1801 - 180
112THRTHRLEULEUAA181 - 380181 - 380
122THRTHRLEULEUBB181 - 380181 - 380
132THRTHRLEULEUCC181 - 380181 - 380
142THRTHRLEULEUDD181 - 380181 - 380
152THRTHRLEULEUEE181 - 380181 - 380
162THRTHRLEULEUFF181 - 380181 - 380
172THRTHRLEULEUGG181 - 380181 - 380
182THRTHRLEULEUHH181 - 380181 - 380
192THRTHRLEULEUII181 - 380181 - 380
202THRTHRLEULEUJJ181 - 380181 - 380
213VALVALLYSLYSAA381 - 400381 - 400
223VALVALLYSLYSBB381 - 400381 - 400
233VALVALLYSLYSCC381 - 400381 - 400
243VALVALLYSLYSDD381 - 400381 - 400
253VALVALLYSLYSEE381 - 400381 - 400
263VALVALLYSLYSFF381 - 400381 - 400
273VALVALLYSLYSGG381 - 400381 - 400
283VALVALLYSLYSHH381 - 400381 - 400
293VALVALLYSLYSII381 - 400381 - 400
303VALVALLYSLYSJJ381 - 400381 - 400

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Components

#1: Protein
Acetate kinase


Mass: 44867.824 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Thermotoga maritima (bacteria) / Gene: ack / Species (production host): Escherichia coli / Production host: Escherichia coli BL21 (bacteria) / Strain (production host): BL21 / References: UniProt: Q9WYB1, acetate kinase
#2: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 50 / 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: 2.95 Å3/Da / Density % sol: 58.35 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 9.5
Details: 100mM Ches, 36% MPD, 50mM Calcium Chloride, pH 9.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 14-BM-C / Wavelength: 0.9 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Oct 25, 2004
RadiationMonochromator: APS BEAMLINE 14C / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9 Å / Relative weight: 1
ReflectionResolution: 3.3→99 Å / Num. all: 80503 / Num. obs: 78832 / % possible obs: 97.9 % / Observed criterion σ(I): 0 / Biso Wilson estimate: 63.144 Å2 / Rmerge(I) obs: 0.09 / Χ2: 1.066 / Net I/σ(I): 10.5
Reflection shellResolution: 3.3→3.42 Å / Rmerge(I) obs: 0.264 / Num. unique all: 7039 / Χ2: 1.244 / % possible all: 88.7

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
REFMACrefinement
PDB_EXTRACT2data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.3→30 Å / Cor.coef. Fo:Fc: 0.932 / Cor.coef. Fo:Fc free: 0.92 / SU B: 58.75 / SU ML: 0.432 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.553 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.253 3982 5.1 %RANDOM
Rwork0.229 ---
obs0.23 78741 98.2 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 71.231 Å2
Baniso -1Baniso -2Baniso -3
1-5.13 Å20 Å20 Å2
2---2.07 Å20 Å2
3----3.07 Å2
Refinement stepCycle: LAST / Resolution: 3.3→30 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms31230 0 0 50 31280
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.010.02231750
X-RAY DIFFRACTIONr_angle_refined_deg1.2771.98842780
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.8653990
X-RAY DIFFRACTIONr_dihedral_angle_2_deg34.81324.5451320
X-RAY DIFFRACTIONr_dihedral_angle_3_deg16.626156020
X-RAY DIFFRACTIONr_dihedral_angle_4_deg16.77315170
X-RAY DIFFRACTIONr_chiral_restr0.0840.24840
X-RAY DIFFRACTIONr_gen_planes_refined0.0030.0223290
X-RAY DIFFRACTIONr_nbd_refined0.2250.214017
X-RAY DIFFRACTIONr_nbtor_refined0.3140.221382
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1390.2869
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.3960.2134
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.4690.218
X-RAY DIFFRACTIONr_mcbond_it0.1471.520301
X-RAY DIFFRACTIONr_mcangle_it0.229231970
X-RAY DIFFRACTIONr_scbond_it0.349312661
X-RAY DIFFRACTIONr_scangle_it0.5384.510810
Refine LS restraints NCS

Ens-ID: 1 / Number: 3122 / Refine-ID: X-RAY DIFFRACTION

Dom-IDAuth asym-IDTypeRms dev position (Å)Weight position
1ATIGHT POSITIONAL0.030.05
2BTIGHT POSITIONAL0.030.05
3CTIGHT POSITIONAL0.040.05
4DTIGHT POSITIONAL0.050.05
5ETIGHT POSITIONAL0.050.05
6FTIGHT POSITIONAL0.040.05
7GTIGHT POSITIONAL0.050.05
8HTIGHT POSITIONAL0.030.05
9ITIGHT POSITIONAL0.030.05
10JTIGHT POSITIONAL0.050.05
1ATIGHT THERMAL0.050.5
2BTIGHT THERMAL0.040.5
3CTIGHT THERMAL0.050.5
4DTIGHT THERMAL0.050.5
5ETIGHT THERMAL0.050.5
6FTIGHT THERMAL0.050.5
7GTIGHT THERMAL0.050.5
8HTIGHT THERMAL0.050.5
9ITIGHT THERMAL0.050.5
10JTIGHT THERMAL0.050.5
LS refinement shellResolution: 3.3→3.383 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.334 249 -
Rwork0.321 4894 -
obs-5143 89.24 %
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)
12.6583-2.00970.26875.8978-0.47921.6830.4111-0.08230.68930.6823-0.3328-0.0905-0.4584-0.1544-0.0783-0.0668-0.37390.3518-0.1682-0.0995-0.223123.4343106.182362.6394
22.7986-0.04110.47243.10770.88863.13860.3618-0.36840.22221.0407-0.36250.5244-0.2228-0.45720.00070.0683-0.37660.3149-0.0578-0.0715-0.371417.34284.867673.6215
33.6369-2.5956-0.25786.02220.28921.7030.3462-0.0854-0.79420.6846-0.29490.17780.45040.1748-0.0513-0.0261-0.3668-0.3064-0.20760.0461-0.204729.370246.687362.6
42.5588-0.1877-0.09723.0593-0.80483.48830.3852-0.3747-0.17831.0257-0.3584-0.44580.32050.529-0.02670.0652-0.3721-0.2744-0.05160.0364-0.387735.418467.994173.6113
51.85930.1927-0.20434.44113.23726.11090.03110.4653-0.41190.15760.045-0.3550.6328-0.3731-0.0761-0.4053-0.18490.1997-0.3088-0.0675-0.209859.4195103.402137.6229
62.8589-0.7605-0.31023.82950.38132.6428-0.1010.6365-0.6071-0.1495-0.0198-0.6199-0.04210.24740.1208-0.4389-0.12180.1954-0.2786-0.1488-0.296676.6255120.473342.3945
71.8954-0.7728-0.50765.24562.61542.9445-0.1874-0.10480.24840.29450.1629-0.5738-0.42130.04010.0246-0.1671-0.108-0.1222-0.42010.0827-0.422970.8334156.988261.0296
84.65880.10930.59472.72830.27012.6676-0.3536-0.3152-0.08850.70460.1828-0.4961-0.1467-0.020.1708-0.1641-0.0249-0.025-0.422-0.0029-0.526373.5587132.518563.665
91.692-0.6590.37025.5288-2.45282.5588-0.2022-0.0842-0.24310.21220.19440.5430.4016-0.03910.0078-0.2028-0.11470.1319-0.386-0.096-0.414987.3831-4.116660.9578
104.57110.0468-0.85982.7015-0.12962.6478-0.3343-0.36370.09380.6060.180.50790.17020.04210.1543-0.2031-0.03170.0182-0.4116-0.0119-0.511884.658920.35363.5824
111.98460.49680.06593.5471-2.76.2846-0.02580.46930.41810.1572-0.01520.3483-0.68880.43190.041-0.3621-0.1976-0.1987-0.33720.0396-0.215798.906249.418437.5224
123.235-1.0361-0.1284.612-0.08762.1051-0.04460.56310.5771-0.2684-0.01390.6415-0.0219-0.18650.0585-0.4856-0.1137-0.2024-0.25250.1325-0.310481.680632.367742.2804
134.88631.54551.36383.09630.51232.8960.1228-0.1215-0.6045-0.22270.1219-0.06470.3854-0.4998-0.2447-0.0406-0.1453-0.162-0.36290.1028-0.54538.838619.836320.2093
142.90220.32630.48173.49180.94493.5898-0.04560.26430.0866-0.65420.0705-0.09650.1922-0.4082-0.0249-0.3277-0.0837-0.085-0.28420.0555-0.495523.17437.855911.2943
154.65431.91191.90233.46971.64652.88520.0146-0.29240.093-0.09280.0219-0.5758-0.13120.1511-0.0365-0.51130.0111-0.0252-0.45460.037-0.109945.1964.797833.5866
163.68771.0056-0.86323.1412-0.59872.94620.0348-0.1048-0.1043-0.07010.1297-0.94040.17880.329-0.1644-0.51130.0596-0.1508-0.3807-0.1135-0.123943.602141.9424.2618
174.44651.7773-1.76433.3113-1.26872.76690.0261-0.2827-0.0729-0.1560.02490.59990.2073-0.1179-0.051-0.457-0.00330.003-0.442-0.1-0.05057.543788.124133.6178
183.54530.89690.9763.07360.33673.41920.0204-0.05340.0949-0.1250.09110.9967-0.1854-0.3287-0.1116-0.45270.02920.0904-0.38390.0053-0.06399.2637110.975324.2872
195.81041.6982-2.243.1403-0.22483.1940.0917-0.08070.5318-0.26580.17790.0752-0.5180.4679-0.2695-0.1061-0.1420.1191-0.3922-0.1046-0.525644.1919132.888420.1592
202.73230.4873-0.33763.1922-0.81813.9724-0.04970.327-0.0369-0.76610.08120.1215-0.07920.5045-0.0315-0.2672-0.10230.097-0.2333-0.123-0.459229.7624114.909211.289
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION / Selection: ALL

IDRefine TLS-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11AA1 - 1791 - 179
21AA383 - 400383 - 400
32AA180 - 382180 - 382
43BB1 - 1791 - 179
53BB383 - 400383 - 400
64BB180 - 382180 - 382
75CC1 - 1791 - 179
85CC383 - 400383 - 400
96CC180 - 382180 - 382
107DD1 - 1791 - 179
117DD383 - 400383 - 400
128DD180 - 382180 - 382
139EE1 - 1791 - 179
149EE383 - 400383 - 400
1510EE180 - 382180 - 382
1611FF1 - 1791 - 179
1711FF383 - 400383 - 400
1812FF180 - 382180 - 382
1913GG1 - 1791 - 179
2013GG383 - 400383 - 400
2114GG180 - 382180 - 382
2215HH1 - 1791 - 179
2315HH383 - 400383 - 400
2416HH180 - 382180 - 382
2517II1 - 1791 - 179
2617II383 - 400383 - 400
2718II180 - 382180 - 382
2819JJ1 - 1791 - 179
2919JJ383 - 400383 - 400
3020JJ180 - 382180 - 382

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